smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3c(cc1C#N)CCCC3)CCCC2 ZINC000000663305 193883797 /nfs/dbraw/zinc/88/37/97/193883797.db2.gz GZBCIUFZZOJEFJ-UHFFFAOYSA-N 0 0 455.605 4.680 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000863497 193931358 /nfs/dbraw/zinc/93/13/58/193931358.db2.gz XOYXDKMRGRXFFA-IQGLISFBSA-N 0 0 492.528 4.537 50 30 JJEARN CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000000903532 193958148 /nfs/dbraw/zinc/95/81/48/193958148.db2.gz BXZWVJFQINOZPN-UHFFFAOYSA-N 0 0 467.620 4.728 50 30 JJEARN N#Cc1ccc(S(=O)(=O)N2CCc3sccc3[C@H]2c2ccc(OC(F)(F)F)cc2)cc1 ZINC000001034683 194006808 /nfs/dbraw/zinc/00/68/08/194006808.db2.gz OGMOWDRTVDHUKD-HXUWFJFHSA-N 0 0 464.490 4.855 50 30 JJEARN Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000001130980 194039127 /nfs/dbraw/zinc/03/91/27/194039127.db2.gz DRIUDTWNLCYNAL-HSZRJFAPSA-N 0 0 491.638 4.561 50 30 JJEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)Cn3nnc(-c4ccccc4Cl)n3)sc2C1 ZINC000001431932 194120069 /nfs/dbraw/zinc/12/00/69/194120069.db2.gz JSPVLXXIMFMLNW-CYBMUJFWSA-N 0 0 454.987 4.716 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC(C)=O)c(OCC)c1)N(C(C)=O)c1ccccc1-2 ZINC000002113626 194157174 /nfs/dbraw/zinc/15/71/74/194157174.db2.gz TYYWQKGOAITUAW-DEOSSOPVSA-N 0 0 492.557 4.585 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002923085 194170461 /nfs/dbraw/zinc/17/04/61/194170461.db2.gz IBMKAPQNSFYRKU-UQBPGWFLSA-N 0 0 476.529 4.918 50 30 JJEARN COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3N2)cc1OC ZINC000003012474 194206153 /nfs/dbraw/zinc/20/61/53/194206153.db2.gz KBLGOEGKIHKVQN-PXNSSMCTSA-N 0 0 471.439 4.685 50 30 JJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2I)C2=C(CCCC2=O)N1 ZINC000003098445 194225613 /nfs/dbraw/zinc/22/56/13/194225613.db2.gz BHFRYIVUHFSFSM-HXUWFJFHSA-N 0 0 477.342 4.745 50 30 JJEARN COc1ccc(OC)c(-n2c(SCC(=O)Nc3ccccc3C#N)nnc2-c2ccc(C)cc2)c1 ZINC000003221736 194242703 /nfs/dbraw/zinc/24/27/03/194242703.db2.gz UJKVVPQJQZTTDH-UHFFFAOYSA-N 0 0 485.569 4.862 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3cccs3)n1C[C@@H]1CCCO1)CCCC2 ZINC000003246905 194250505 /nfs/dbraw/zinc/25/05/05/194250505.db2.gz DIEMLHRHWZEHFV-AWEZNQCLSA-N 0 0 485.660 4.728 50 30 JJEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1nc2sc(C)c(C)c2c(=O)[nH]1 ZINC000003271533 194258327 /nfs/dbraw/zinc/25/83/27/194258327.db2.gz OWRJLUQEMAXWHX-UHFFFAOYSA-N 0 0 467.620 4.813 50 30 JJEARN COc1ccc(CCN(C)C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)cc1OC ZINC000003277347 194260750 /nfs/dbraw/zinc/26/07/50/194260750.db2.gz ZKHKTDFGEIJUGS-UHFFFAOYSA-N 0 0 490.581 4.585 50 30 JJEARN COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C#N)c2)n1-c1ccc(C)cc1 ZINC000003293285 194268593 /nfs/dbraw/zinc/26/85/93/194268593.db2.gz OQDBQWAFRXYHOL-UHFFFAOYSA-N 0 0 455.543 4.854 50 30 JJEARN Cc1ccc(NC(=O)COC(=O)c2ccccc2NC=CC(=O)C(F)(F)F)c(Br)c1 ZINC000003317521 194279308 /nfs/dbraw/zinc/27/93/08/194279308.db2.gz FIHDQUCIPFEWSO-CMDGGOBGSA-N 0 0 485.256 4.610 50 30 JJEARN COc1ccc(/C=C2\N=C(SCC(=O)Nc3ccccc3C#N)N(c3cccc(OC)c3)C2=O)cc1 ZINC000003340097 194289991 /nfs/dbraw/zinc/28/99/91/194289991.db2.gz PFGPMCYIFUKNQX-OYKKKHCWSA-N 0 0 498.564 4.691 50 30 JJEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)c1 ZINC000003344439 194292276 /nfs/dbraw/zinc/29/22/76/194292276.db2.gz UPIUTUFWKCTDNX-UHFFFAOYSA-N 0 0 480.475 4.951 50 30 JJEARN N#Cc1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c1)CCC2 ZINC000003345669 194292972 /nfs/dbraw/zinc/29/29/72/194292972.db2.gz XMTMERFMKGAWSV-UHFFFAOYSA-N 0 0 464.012 4.579 50 30 JJEARN N#Cc1c2c(sc1NC(=O)c1nn(Cc3ccccc3)c(=O)c3ccccc31)CCCCC2 ZINC000003419517 194318282 /nfs/dbraw/zinc/31/82/82/194318282.db2.gz KPHOEPICCNGREG-UHFFFAOYSA-N 0 0 454.555 4.899 50 30 JJEARN O=C1c2cc(F)ccc2S(=O)(=O)C/C1=C\c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000003449050 194328126 /nfs/dbraw/zinc/32/81/26/194328126.db2.gz RHIVTEXPLFQTOI-LFIBNONCSA-N 0 0 450.516 4.794 50 30 JJEARN CCOc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000004047788 194372369 /nfs/dbraw/zinc/37/23/69/194372369.db2.gz ICSVRAPUIXKPDP-KOEQRZSOSA-N 0 0 480.546 4.772 50 30 JJEARN CCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000004065201 194374243 /nfs/dbraw/zinc/37/42/43/194374243.db2.gz AKWPVUAJACVOBV-FNZWTVRRSA-N 0 0 461.558 4.637 50 30 JJEARN O=C1CCCC2=Nc3nc(SCc4ccncc4)nn3[C@@H](c3ccc(Br)cc3)C12 ZINC000004787145 194398976 /nfs/dbraw/zinc/39/89/76/194398976.db2.gz JHGCOXIKUCVSSC-IBGZPJMESA-N 0 0 468.380 4.750 50 30 JJEARN CCOc1ccc2nc(NC(=O)CSc3nc4ccc(OC)cc4cc3C#N)sc2c1 ZINC000006134285 194413192 /nfs/dbraw/zinc/41/31/92/194413192.db2.gz ONCVNTXERAFNHY-UHFFFAOYSA-N 0 0 450.545 4.854 50 30 JJEARN C=CCN1C(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000008426713 194444216 /nfs/dbraw/zinc/44/42/16/194444216.db2.gz KBOYKZQNMPBROF-HXUWFJFHSA-N 0 0 457.983 4.646 50 30 JJEARN Cn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1-c1ccco1 ZINC000009306138 194677432 /nfs/dbraw/zinc/67/74/32/194677432.db2.gz AEPALNIXQMBLCK-CYBMUJFWSA-N 0 0 455.609 4.890 50 30 JJEARN Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)c2n1 ZINC000009767678 194951725 /nfs/dbraw/zinc/95/17/25/194951725.db2.gz NSKCTVGFKMCEFA-UHFFFAOYSA-N 0 0 478.719 4.936 50 30 JJEARN COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(C#N)cc3)nnc2[C@@H](C)N2CCCCC2)cc1 ZINC000009781540 194960275 /nfs/dbraw/zinc/96/02/75/194960275.db2.gz ASNMKLCCTRSUQT-MOPGFXCFSA-N 0 0 490.633 4.814 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1Cl ZINC000012606617 195051893 /nfs/dbraw/zinc/05/18/93/195051893.db2.gz VYZXSZMHAQCGMK-UHFFFAOYSA-N 0 0 496.032 4.684 50 30 JJEARN COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 ZINC000012642420 195071769 /nfs/dbraw/zinc/07/17/69/195071769.db2.gz JYYQGGFJWDEWOC-XMMPIXPASA-N 0 0 486.572 4.521 50 30 JJEARN O=C(NCCc1ccccc1)[C@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccccc2)S1 ZINC000012629610 195061798 /nfs/dbraw/zinc/06/17/98/195061798.db2.gz PUHBMEZOFSZIQT-SBGXGKRISA-N 0 0 461.562 4.706 50 30 JJEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(Br)cc3)S2)cc1 ZINC000012631716 195064027 /nfs/dbraw/zinc/06/40/27/195064027.db2.gz UKIOFYWWPQDPDQ-GOTYSUTNSA-N 0 0 476.396 4.828 50 30 JJEARN N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)c(F)c1 ZINC000012860975 195158983 /nfs/dbraw/zinc/15/89/83/195158983.db2.gz WAJUAPGRBDVUQW-UHFFFAOYSA-N 0 0 462.912 4.565 50 30 JJEARN Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1 ZINC000012896555 195175608 /nfs/dbraw/zinc/17/56/08/195175608.db2.gz RKUVDJXPGDINMR-UHFFFAOYSA-N 0 0 492.988 4.619 50 30 JJEARN CCOC(=O)c1sc(NCCCOC)nc1CSc1nc(C(F)(F)F)cc(C)c1C#N ZINC000020607351 195181430 /nfs/dbraw/zinc/18/14/30/195181430.db2.gz RHQSCTRYWORXOK-UHFFFAOYSA-N 0 0 474.530 4.654 50 30 JJEARN CCCCc1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020814125 195228850 /nfs/dbraw/zinc/22/88/50/195228850.db2.gz FQGRIVSDGJHZNS-UHFFFAOYSA-N 0 0 463.651 4.666 50 30 JJEARN N#Cc1cccc(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3)c2)c1 ZINC000057486269 195344297 /nfs/dbraw/zinc/34/42/97/195344297.db2.gz PSNWRWAJTBIXPA-UHFFFAOYSA-N 0 0 452.539 4.649 50 30 JJEARN CC[C@H]1CCc2nc(NC(=O)C3CCN(c4oc(-c5ccco5)nc4C#N)CC3)sc2C1 ZINC000059317998 195397684 /nfs/dbraw/zinc/39/76/84/195397684.db2.gz MSIYNZBYEUWXJS-AWEZNQCLSA-N 0 0 451.552 4.633 50 30 JJEARN OC[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095681636 129919135 /nfs/dbraw/zinc/91/91/35/129919135.db2.gz CGRIOEGIXRPCJU-VKHMYHEASA-N 0 0 494.141 4.739 50 30 JJEARN C=CCOc1cccc2c1cc(C(=O)N1CCC[C@@H](C(=O)OCC)C1)n2Cc1cc(F)ccc1F ZINC000096280196 130025210 /nfs/dbraw/zinc/02/52/10/130025210.db2.gz ADLMRCLCZNLSAC-GOSISDBHSA-N 0 0 482.527 4.948 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102483297 130136884 /nfs/dbraw/zinc/13/68/84/130136884.db2.gz NFCPZANCSWHEHJ-ZHHPLPSFSA-N 0 0 479.964 4.837 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC ZINC000102485088 130139550 /nfs/dbraw/zinc/13/95/50/130139550.db2.gz YKOIZSPWWGHOSV-LFVOPCPISA-N 0 0 468.506 4.543 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000102486155 130140278 /nfs/dbraw/zinc/14/02/78/130140278.db2.gz RWPXSUZSKJTTBX-MRJHHRETSA-N 0 0 464.543 4.712 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OCC ZINC000102491330 130145381 /nfs/dbraw/zinc/14/53/81/130145381.db2.gz MJMGWGQQRRHUSB-SBXHHDGASA-N 0 0 458.514 4.501 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102497907 130152091 /nfs/dbraw/zinc/15/20/91/130152091.db2.gz JTCATQZZDZHTFV-IUKMQXEJSA-N 0 0 472.541 4.889 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1Cl ZINC000102509268 130163476 /nfs/dbraw/zinc/16/34/76/130163476.db2.gz CTGQUBBSQAUENQ-NHFXJNLRSA-N 0 0 471.966 4.509 50 30 JJEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(C)cc3)oc21 ZINC000102523451 130175523 /nfs/dbraw/zinc/17/55/23/130175523.db2.gz HHMUXOMMWZCQHL-AYWGPLOBSA-N 0 0 454.482 4.767 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1)c1ccc(OCc2ccccc2)cc1 ZINC000102549206 130202380 /nfs/dbraw/zinc/20/23/80/130202380.db2.gz XBTFJFSMKKGYGC-CZNAVJSXSA-N 0 0 477.520 4.678 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102599471 130220375 /nfs/dbraw/zinc/22/03/75/130220375.db2.gz IQCKNCJPKSKPKR-SBXHHDGASA-N 0 0 458.514 4.588 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102642123 130228952 /nfs/dbraw/zinc/22/89/52/130228952.db2.gz OIICJZKHDXMTMC-PLWHFILJSA-N 0 0 468.553 4.698 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000102641556 130229015 /nfs/dbraw/zinc/22/90/15/130229015.db2.gz OASQPLKHQBJACQ-OTQMSCLFSA-N 0 0 457.501 4.814 50 30 JJEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102646753 130230165 /nfs/dbraw/zinc/23/01/65/130230165.db2.gz FYQWNIMULKKARD-KXCNXCNDSA-N 0 0 453.538 4.983 50 30 JJEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccco3)cc2)c1 ZINC000102701366 130247049 /nfs/dbraw/zinc/24/70/49/130247049.db2.gz ZXFDARCGZGJXNP-CZNAVJSXSA-N 0 0 497.551 4.876 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000102713072 130259489 /nfs/dbraw/zinc/25/94/89/130259489.db2.gz JTPGOKZVMMCPMD-IUKMQXEJSA-N 0 0 497.588 4.649 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC ZINC000102726950 130271567 /nfs/dbraw/zinc/27/15/67/130271567.db2.gz ZRMPAYZTFFYZAR-AYWGPLOBSA-N 0 0 476.529 4.924 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000102735169 130279803 /nfs/dbraw/zinc/27/98/03/130279803.db2.gz CPBJEEVCZKVDDL-YMMFOPJESA-N 0 0 470.481 4.540 50 30 JJEARN C[C@@H]1CCC[C@H](N2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C ZINC000102739133 130284136 /nfs/dbraw/zinc/28/41/36/130284136.db2.gz GUUJHPDRNDMCKM-AIXCCZOISA-N 0 0 466.500 4.621 50 30 JJEARN CCCCCCCNC(=O)C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)c1ccco1 ZINC000102775880 130298631 /nfs/dbraw/zinc/29/86/31/130298631.db2.gz JJPUPRRBMJFZML-GOSISDBHSA-N 0 0 471.417 4.538 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000102873908 130345741 /nfs/dbraw/zinc/34/57/41/130345741.db2.gz DGKIJJXDSSOQAK-NPJIAGGLSA-N 0 0 489.524 4.737 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1 ZINC000102876341 130348145 /nfs/dbraw/zinc/34/81/45/130348145.db2.gz CJGRYEZSWUMHFQ-NHFXJNLRSA-N 0 0 452.507 4.924 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000102876810 130349394 /nfs/dbraw/zinc/34/93/94/130349394.db2.gz LUNXNJZYRDOUSA-NPJIAGGLSA-N 0 0 472.541 4.844 50 30 JJEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102888137 130369584 /nfs/dbraw/zinc/36/95/84/130369584.db2.gz DDXKXMSVFWBTRH-MRJHHRETSA-N 0 0 453.878 4.572 50 30 JJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102889251 130370465 /nfs/dbraw/zinc/37/04/65/130370465.db2.gz YSWDHMKQGKVUSG-NPJIAGGLSA-N 0 0 455.510 4.642 50 30 JJEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102892891 130375286 /nfs/dbraw/zinc/37/52/86/130375286.db2.gz AYHZSZXMUZDMDY-IUKMQXEJSA-N 0 0 490.987 4.902 50 30 JJEARN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000102926475 130398040 /nfs/dbraw/zinc/39/80/40/130398040.db2.gz KLFDLJOKNIHHKS-MWCANZRFSA-N 0 0 455.510 4.641 50 30 JJEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2 ZINC000037604588 517331373 /nfs/dbraw/zinc/33/13/73/517331373.db2.gz YGXSEPSNKGAQTL-DNQXCXABSA-N 0 0 452.570 4.806 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC ZINC000000678633 517672589 /nfs/dbraw/zinc/67/25/89/517672589.db2.gz IWYAMGDQQATQPW-HFJWLAOPSA-N 0 0 477.557 4.637 50 30 JJEARN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OC ZINC000012462237 518315832 /nfs/dbraw/zinc/31/58/32/518315832.db2.gz WKECKRBWWXBNGI-UDWIEESQSA-N 0 0 484.961 4.652 50 30 JJEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1OCC ZINC000021726055 518329340 /nfs/dbraw/zinc/32/93/40/518329340.db2.gz IBSWGOVTCFISEV-QGZVFWFLSA-N 0 0 458.543 4.675 50 30 JJEARN CC(=O)c1ccc(N2C(=O)C[C@H](SC(=NCCc3ccccc3)Nc3ccc(F)cc3)C2=O)cc1 ZINC000012380093 518343294 /nfs/dbraw/zinc/34/32/94/518343294.db2.gz KWGATSVZTIKQDD-DEOSSOPVSA-N 0 0 489.572 4.913 50 30 JJEARN CC(=O)c1cccc(NC(=NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c1 ZINC000006235113 518423690 /nfs/dbraw/zinc/42/36/90/518423690.db2.gz VWBRACRDHHANAG-UHFFFAOYSA-N 0 0 457.349 4.899 50 30 JJEARN C=C(C)Cn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccncc1 ZINC000016807860 518639241 /nfs/dbraw/zinc/63/92/41/518639241.db2.gz PLMBUAIHNYRGTE-UHFFFAOYSA-N 0 0 480.338 4.688 50 30 JJEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccncc1 ZINC000016788636 518639400 /nfs/dbraw/zinc/63/94/00/518639400.db2.gz MNHKGKHSWAKUSD-UHFFFAOYSA-N 0 0 458.385 4.718 50 30 JJEARN C=CCN(C(=O)CSc1nc2sc(C)c(CC)c2c(=O)n1C[C@@H]1CCCO1)c1ccccc1 ZINC000011771068 518733482 /nfs/dbraw/zinc/73/34/82/518733482.db2.gz BRWUIAZZVHQXFP-IBGZPJMESA-N 0 0 483.659 4.819 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)NCC ZINC000036122294 518749097 /nfs/dbraw/zinc/74/90/97/518749097.db2.gz SNZKVSUOXTVXTL-QFIPXVFZSA-N 0 0 455.624 4.594 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)c(C)c1)C(=O)NC(C)C ZINC000036116591 518749460 /nfs/dbraw/zinc/74/94/60/518749460.db2.gz YUOGSVGXRIYPFA-NRFANRHFSA-N 0 0 476.042 4.821 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)C1CCCC1 ZINC000036121279 518751301 /nfs/dbraw/zinc/75/13/01/518751301.db2.gz IIACAWVJSZNPFU-QFIPXVFZSA-N 0 0 456.583 4.597 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)c1cccc(F)c1 ZINC000036121277 518751445 /nfs/dbraw/zinc/75/14/45/518751445.db2.gz CKYHUUYRDCASMJ-QHCPKHFHSA-N 0 0 482.552 4.860 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)c1ccccc1F ZINC000036117515 518754331 /nfs/dbraw/zinc/75/43/31/518754331.db2.gz JRPSSXIPOMILJK-XMMPIXPASA-N 0 0 494.588 4.729 50 30 JJEARN C=CCN(CC=C)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)[C@@H](OC)c1ccccc1 ZINC000011786977 518770077 /nfs/dbraw/zinc/77/00/77/518770077.db2.gz SLVVNPWLDANBIJ-NRFANRHFSA-N 0 0 465.575 4.583 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(C)cc2)n1C(C)C)C(=O)c1ccc(OC)cc1 ZINC000036040422 518791999 /nfs/dbraw/zinc/79/19/99/518791999.db2.gz IUMZFMARWGNPMC-UHFFFAOYSA-N 0 0 481.618 4.583 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1Cc1ccccc1)C(=O)C1CCCC1 ZINC000036040258 518793183 /nfs/dbraw/zinc/79/31/83/518793183.db2.gz WLKQZMSAYYXKKT-UHFFFAOYSA-N 0 0 477.630 4.610 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(Cl)c2)n1C(C)C)C(=O)Cc1ccccc1 ZINC000036042780 518793758 /nfs/dbraw/zinc/79/37/58/518793758.db2.gz KEDUPRREESYFED-UHFFFAOYSA-N 0 0 486.037 4.849 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1Cc1ccccc1)C(=O)c1ccccc1 ZINC000036040254 518795136 /nfs/dbraw/zinc/79/51/36/518795136.db2.gz RJYZKYQAVVMGGS-UHFFFAOYSA-N 0 0 485.609 4.734 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2C)n1CC(C)C)C(=O)c1cccc(F)c1 ZINC000036039834 518795268 /nfs/dbraw/zinc/79/52/68/518795268.db2.gz ZCDWDTVSZWTHEE-UHFFFAOYSA-N 0 0 483.609 4.789 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccccc32)ccc1Cl ZINC000012770137 518817320 /nfs/dbraw/zinc/81/73/20/518817320.db2.gz VEAZYCPHRFMCJM-UHFFFAOYSA-N 0 0 452.963 4.924 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(C3CC3)s2)c1 ZINC000003550920 518817756 /nfs/dbraw/zinc/81/77/56/518817756.db2.gz IPRAZZMGEFSZAK-UHFFFAOYSA-N 0 0 474.995 4.703 50 30 JJEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)NCc2ccccn2)ccc1Cl ZINC000009469297 518820221 /nfs/dbraw/zinc/82/02/21/518820221.db2.gz PZMQVFLLMQTYMS-UHFFFAOYSA-N 0 0 476.385 4.700 50 30 JJEARN C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)c(OCC)c2)SC1=S ZINC000009849424 518827144 /nfs/dbraw/zinc/82/71/44/518827144.db2.gz VQGKIXXWLQMBKQ-BKUYFWCQSA-N 0 0 485.583 4.709 50 30 JJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 ZINC000009359688 518835339 /nfs/dbraw/zinc/83/53/39/518835339.db2.gz KHGAEERFFPOZEO-QGZVFWFLSA-N 0 0 477.152 4.976 50 30 JJEARN C=CCN1C(=O)[C@H](Cc2ccc(Br)cc2)S/C1=N/N=C/c1ccc(N(C)C)cc1 ZINC000011565532 518848026 /nfs/dbraw/zinc/84/80/26/518848026.db2.gz NLAQGABMAHIAPH-DMMCFINPSA-N 0 0 471.424 4.578 50 30 JJEARN C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccccc3)N2C1=O ZINC000012883387 518937649 /nfs/dbraw/zinc/93/76/49/518937649.db2.gz ABQYHKOPOMMFJH-AHWVRZQESA-N 0 0 476.536 4.567 50 30 biogenic JJEARN C=CCNc1nc(C(=O)O[C@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)cs1 ZINC000009544734 518964641 /nfs/dbraw/zinc/96/46/41/518964641.db2.gz KBEKTGWMNBMCHD-CYBMUJFWSA-N 0 0 451.504 4.833 50 30 JJEARN C=CCOC(=O)C1C(C)=Nc2nc(SCc3cccc(C)c3)nn2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000009427239 518972438 /nfs/dbraw/zinc/97/24/38/518972438.db2.gz YWTXQSDETKODIG-OAQYLSRUSA-N 0 0 477.546 4.805 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OC)c2)nc1C ZINC000003643559 518979233 /nfs/dbraw/zinc/97/92/33/518979233.db2.gz PRRUKNIIUSJFRL-FQEVSTJZSA-N 0 0 488.521 4.659 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036303875 518986952 /nfs/dbraw/zinc/98/69/52/518986952.db2.gz WKNNRXPOXYPVEO-QHCPKHFHSA-N 0 0 463.578 4.510 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@@H]1CCCO1 ZINC000036303015 518988487 /nfs/dbraw/zinc/98/84/87/518988487.db2.gz WYRWFBMOCZCYLH-AHWVRZQESA-N 0 0 491.632 4.772 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036302605 518989554 /nfs/dbraw/zinc/98/95/54/518989554.db2.gz HCUOAHJTAOIDFP-QHCPKHFHSA-N 0 0 477.605 4.764 50 30 JJEARN C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036346362 518993993 /nfs/dbraw/zinc/99/39/93/518993993.db2.gz PWNOWYGKZDZVNX-HSZRJFAPSA-N 0 0 451.542 4.640 50 30 JJEARN C=CCOc1c(OC)cc(Cl)cc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1 ZINC000016312384 519005915 /nfs/dbraw/zinc/00/59/15/519005915.db2.gz LIHAYZWWXWOUAA-OAQYLSRUSA-N 0 0 472.010 4.962 50 30 JJEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)c(C)c1 ZINC000002700909 519008765 /nfs/dbraw/zinc/00/87/65/519008765.db2.gz OFEABCBKZZZFPQ-ULJHMMPZSA-N 0 0 486.597 4.715 50 30 JJEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCOCC3)=NC2=O)cc1C ZINC000002262321 519009443 /nfs/dbraw/zinc/00/94/43/519009443.db2.gz DCDINLHUEBPIIO-JJIBRWJFSA-N 0 0 486.597 4.715 50 30 JJEARN C=CCOc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2cc(Cl)ccc2OCC=C)CC1 ZINC000043190954 519036461 /nfs/dbraw/zinc/03/64/61/519036461.db2.gz VLUZLVNSQRELLN-UHFFFAOYSA-N 0 0 475.372 4.721 50 30 JJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(Cl)cc2)n3C)cc1OC ZINC000046017383 519042776 /nfs/dbraw/zinc/04/27/76/519042776.db2.gz GWWUUNNHYZWCAA-SFHVURJKSA-N 0 0 498.004 4.774 50 30 JJEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009135591 519047653 /nfs/dbraw/zinc/04/76/53/519047653.db2.gz WTVFEBCUBVLXKU-SBXHHDGASA-N 0 0 497.035 4.782 50 30 JJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(Cl)cc2)n3C)cc1OC ZINC000046017386 519048237 /nfs/dbraw/zinc/04/82/37/519048237.db2.gz GWWUUNNHYZWCAA-GOSISDBHSA-N 0 0 498.004 4.774 50 30 JJEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009243048 519048548 /nfs/dbraw/zinc/04/85/48/519048548.db2.gz RJGLNLRHLPIHNH-OAQYLSRUSA-N 0 0 476.554 4.995 50 30 JJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)cc1OC ZINC000033271606 519048713 /nfs/dbraw/zinc/04/87/13/519048713.db2.gz BXVPRFHTCXGNSI-QGZVFWFLSA-N 0 0 476.558 4.847 50 30 JJEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1OC ZINC000016753708 519049130 /nfs/dbraw/zinc/04/91/30/519049130.db2.gz JMBROKNREBQSLB-DEOSSOPVSA-N 0 0 454.482 4.507 50 30 JJEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000016741789 519050458 /nfs/dbraw/zinc/05/04/58/519050458.db2.gz WPSDHXZJBOIPMX-YKSBVNFPSA-N 0 0 477.557 4.513 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009455301 519060995 /nfs/dbraw/zinc/06/09/95/519060995.db2.gz QAKCBJDSZFJLSF-AREMUKBSSA-N 0 0 483.520 4.801 50 30 JJEARN C=CCOc1ccccc1/C=C1\SC(=S)N(CN2CCN(c3ccc(C)cc3)CC2)C1=O ZINC000015799804 519064990 /nfs/dbraw/zinc/06/49/90/519064990.db2.gz VIRMYSKCBILKGT-QJOMJCCJSA-N 0 0 465.644 4.541 50 30 JJEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccc(Cl)cc1)n2C ZINC000046017398 519074197 /nfs/dbraw/zinc/07/41/97/519074197.db2.gz JACUXRXELPNQRQ-GOSISDBHSA-N 0 0 467.978 4.765 50 30 JJEARN C=CCSc1nnc2c(n1)OC(=C(O)c1ccccc1OC)Nc1ccc(Br)cc1-2 ZINC000003461564 519092679 /nfs/dbraw/zinc/09/26/79/519092679.db2.gz SHZZFQBLTMXPAI-FQEVSTJZSA-N 0 0 485.363 4.601 50 30 JJEARN C=CC[C@](O)(c1ccc(Br)cc1)[C@H](CN1CCOCC1)c1ccc(Cl)cc1 ZINC000020868692 519120842 /nfs/dbraw/zinc/12/08/42/519120842.db2.gz IRJSMUDZTVNPGC-YADHBBJMSA-N 0 0 450.804 4.982 50 30 JJEARN C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc(OC)c1O ZINC000009310613 519130214 /nfs/dbraw/zinc/13/02/14/519130214.db2.gz POPIEPRQZYFNCD-UHFFFAOYSA-N 0 0 470.550 4.878 50 30 JJEARN C=CCc1cccc([C@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(c32)n(C)c(=O)n(C)c4=O)c1O ZINC000015834073 519143355 /nfs/dbraw/zinc/14/33/55/519143355.db2.gz XICISNLSZZLBCO-XMMPIXPASA-N 0 0 490.563 4.644 50 30 JJEARN C=CCn1c(=O)c2ccccc2nc1S[C@@H]1CCCCN(C(=O)c2ccc(Cl)cc2)C1=O ZINC000015231174 519161638 /nfs/dbraw/zinc/16/16/38/519161638.db2.gz MRLRJYOPFOWPOA-HXUWFJFHSA-N 0 0 467.978 4.550 50 30 JJEARN C=CCn1c(=O)c2ccccc2nc1SCc1nnc(-c2ccc(Br)cc2)o1 ZINC000015231078 519161658 /nfs/dbraw/zinc/16/16/58/519161658.db2.gz DFYCMXRELUTNAQ-UHFFFAOYSA-N 0 0 455.337 4.687 50 30 JJEARN C=CCn1c(C)cc(C(=O)C[C@](C#N)(C(=O)OCC)c2ncc(C(F)(F)F)cc2Cl)c1C ZINC000009417857 519170505 /nfs/dbraw/zinc/17/05/05/519170505.db2.gz AJYMHHLCBZFTIO-OAQYLSRUSA-N 0 0 467.875 4.956 50 30 JJEARN C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(Cl)cc1 ZINC000009328188 519178000 /nfs/dbraw/zinc/17/80/00/519178000.db2.gz BXEJDTWMXILJDE-UHFFFAOYSA-N 0 0 475.401 4.718 50 30 JJEARN C=CCn1c(CN(C(=O)c2cccc(Cl)c2)C(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031179 519178455 /nfs/dbraw/zinc/17/84/55/519178455.db2.gz ADMDXJLAMCLZJN-UHFFFAOYSA-N 0 0 472.010 4.747 50 30 JJEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1c(C)nn(-c2ccccc2)c1C ZINC000009671162 519185394 /nfs/dbraw/zinc/18/53/94/519185394.db2.gz TVKKGMJBDZMASD-UHFFFAOYSA-N 0 0 492.580 4.716 50 30 JJEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009373535 519185962 /nfs/dbraw/zinc/18/59/62/519185962.db2.gz VBBMNEWUECKXRO-UHFFFAOYSA-N 0 0 487.969 4.898 50 30 JJEARN C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1nccs1 ZINC000033705905 519187934 /nfs/dbraw/zinc/18/79/34/519187934.db2.gz YGFUSEDTXAZZNE-UHFFFAOYSA-N 0 0 451.577 4.692 50 30 JJEARN C=CCn1c(Cc2c(C)[nH]c3ccccc32)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000002911469 519190161 /nfs/dbraw/zinc/19/01/61/519190161.db2.gz BZQIGHVJGOZBLX-UHFFFAOYSA-N 0 0 489.601 4.752 50 30 JJEARN C=CCn1c(COc2ccccc2F)nnc1SCc1nnc(-c2ccc(Br)o2)o1 ZINC000089914001 519190255 /nfs/dbraw/zinc/19/02/55/519190255.db2.gz CYFOUTOLYVUOTM-UHFFFAOYSA-N 0 0 492.330 4.880 50 30 JJEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Br)c1 ZINC000002890299 519192311 /nfs/dbraw/zinc/19/23/11/519192311.db2.gz VBGDTCYDRMPBRQ-UHFFFAOYSA-N 0 0 473.396 4.557 50 30 JJEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(Br)cc1 ZINC000002858324 519192462 /nfs/dbraw/zinc/19/24/62/519192462.db2.gz BXIGBFLXKUNDOI-UHFFFAOYSA-N 0 0 458.381 4.801 50 30 JJEARN C=CCn1c(SCC(=O)N(CCC)Cc2ccc(C)cc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000012901772 519198915 /nfs/dbraw/zinc/19/89/15/519198915.db2.gz CCUOXQPEGUATAE-QHCPKHFHSA-N 0 0 478.618 4.816 50 30 JJEARN C=CCn1c(SCC(=O)N(CC)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000013139082 519199919 /nfs/dbraw/zinc/19/99/19/519199919.db2.gz WFPIQNVZXDWSSY-MRXNPFEDSA-N 0 0 453.633 4.914 50 30 JJEARN C=CCn1c(SCC(=O)N2CCN([C@@H](C)c3ccccc3)CC2)nnc1-c1ccc(Cl)cc1 ZINC000023053389 519202503 /nfs/dbraw/zinc/20/25/03/519202503.db2.gz KNIVAFSMHWEJJN-IBGZPJMESA-N 0 0 482.053 4.782 50 30 JJEARN C=CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nnc1-c1ccncc1 ZINC000009793429 519204247 /nfs/dbraw/zinc/20/42/47/519204247.db2.gz BVBONBWWILTQKC-SFHVURJKSA-N 0 0 476.587 4.651 50 30 JJEARN C=CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)nc2ccccc2c1=O ZINC000009834421 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CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1O ZINC000009559965 520776224 /nfs/dbraw/zinc/77/62/24/520776224.db2.gz JPMIOTALOCHLIX-OLZOCXBDSA-N 0 0 462.365 4.619 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000000853855 520780482 /nfs/dbraw/zinc/78/04/82/520780482.db2.gz GIMRVEZIARCPLG-IBVKSMDESA-N 0 0 475.541 4.545 50 30 JJEARN CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccc(CC)cc3)NC2=O)cc1Br ZINC000015223267 520800969 /nfs/dbraw/zinc/80/09/69/520800969.db2.gz JVGDZBXTRHEWIC-UNOMPAQXSA-N 0 0 489.391 4.845 50 30 JJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000022215838 520811650 /nfs/dbraw/zinc/81/16/50/520811650.db2.gz JSLWTDSLBGWAOO-OAQYLSRUSA-N 0 0 466.925 4.886 50 30 JJEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 ZINC000003098483 520827485 /nfs/dbraw/zinc/82/74/85/520827485.db2.gz KKUYTYAYAYENLY-QHCPKHFHSA-N 0 0 496.357 4.889 50 30 JJEARN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)o2)cc1 ZINC000021799816 520848040 /nfs/dbraw/zinc/84/80/40/520848040.db2.gz AQOQAVAEYRGOJG-FMIVXFBMSA-N 0 0 462.937 4.731 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OCC)c2)cc1C ZINC000016700984 520860847 /nfs/dbraw/zinc/86/08/47/520860847.db2.gz GTJQHMUHVRAFDN-DEOSSOPVSA-N 0 0 483.561 4.503 50 30 JJEARN CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)CC(=O)N2C)cc1 ZINC000013685311 520861215 /nfs/dbraw/zinc/86/12/15/520861215.db2.gz LRJLQIPSCCIFGH-BJUXRVGASA-N 0 0 452.363 4.982 50 30 JJEARN CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000004261306 520872979 /nfs/dbraw/zinc/87/29/79/520872979.db2.gz YFESZNYTXLMXRO-NLRVBDNBSA-N 0 0 466.559 4.706 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCCc2c(C)nn(C)c2C)Nc2cccc(C)c2)cc1OCC ZINC000032973603 520872938 /nfs/dbraw/zinc/87/29/38/520872938.db2.gz FVRBLOJQMTVHHY-UHFFFAOYSA-N 0 0 477.609 4.583 50 30 JJEARN CCOc1ccc(C(=O)N=C(Nc2ccccc2OC)N2CCN(c3ccccc3)CC2)cc1 ZINC000032946245 520873464 /nfs/dbraw/zinc/87/34/64/520873464.db2.gz PGZBJJVHIIMDHD-UHFFFAOYSA-N 0 0 458.562 4.524 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(CC)cc2)cc1Cl ZINC000016733212 520876134 /nfs/dbraw/zinc/87/61/34/520876134.db2.gz MCBHVVFJASWWAR-JOCHJYFZSA-N 0 0 457.954 4.916 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009458769 520880188 /nfs/dbraw/zinc/88/01/88/520880188.db2.gz NTWRUAVPGUUHGR-QHCPKHFHSA-N 0 0 474.469 4.785 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009271531 520883905 /nfs/dbraw/zinc/88/39/05/520883905.db2.gz DYNYZJVXPLCZKN-NRFANRHFSA-N 0 0 464.543 4.950 50 30 JJEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000016741312 520896608 /nfs/dbraw/zinc/89/66/08/520896608.db2.gz VZMROGVHSMXOBB-QFIPXVFZSA-N 0 0 451.475 4.839 50 30 JJEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000008440820 520896871 /nfs/dbraw/zinc/89/68/71/520896871.db2.gz JGIPVBKTYNVJDE-GGAORHGYSA-N 0 0 453.510 4.762 50 30 JJEARN CCOC(=O)Cc1csc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)ccc2C#N)n1 ZINC000012250957 520908576 /nfs/dbraw/zinc/90/85/76/520908576.db2.gz SSFQFEZNJJCTOR-UHFFFAOYSA-N 0 0 472.979 4.567 50 30 JJEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 ZINC000016347072 520917748 /nfs/dbraw/zinc/91/77/48/520917748.db2.gz BJKCWLHCIBPGJA-FIMBPPNMSA-N 0 0 495.616 4.964 50 30 JJEARN CCOc1ccc(CN(CC)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1OC ZINC000014813600 520965801 /nfs/dbraw/zinc/96/58/01/520965801.db2.gz IOUAQUTVNIXMTM-UHFFFAOYSA-N 0 0 474.605 4.893 50 30 JJEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)CN(Cc3ccccc3)Cc3ccccc3)sc2C1 ZINC000008637009 520968270 /nfs/dbraw/zinc/96/82/70/520968270.db2.gz SZNGNYDMACHLOX-UHFFFAOYSA-N 0 0 488.613 4.775 50 30 JJEARN CCC[C@H](C)C(=O)N1CCN(C[C@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000022672968 520994434 /nfs/dbraw/zinc/99/44/34/520994434.db2.gz GPURDRPHBHGNAK-OUTSHDOLSA-N 0 0 488.676 4.997 50 30 JJEARN CCOc1ccc(Cl)cc1/C=N/N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000022364010 521014869 /nfs/dbraw/zinc/01/48/69/521014869.db2.gz FNKLEQGVHSXIHH-SVMNTTRFSA-N 0 0 456.929 4.965 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000016346589 521236300 /nfs/dbraw/zinc/23/63/00/521236300.db2.gz ZQJRTIOYQNBYIX-XTZPKPCCSA-N 0 0 481.589 4.574 50 30 JJEARN CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1OCC ZINC000015321609 521246750 /nfs/dbraw/zinc/24/67/50/521246750.db2.gz KZIMRRVIFWXGSF-AMOXOZGRSA-N 0 0 450.535 4.715 50 30 JJEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@@H]3c2ccc(C)o2)cc1OC ZINC000009434985 521269014 /nfs/dbraw/zinc/26/90/14/521269014.db2.gz GKXUEDJSVQLJSD-NSYGIPOTSA-N 0 0 451.519 4.530 50 30 JJEARN CCCCc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(OC(C)C)c(OC)c3)NC2=O)cc1 ZINC000011690595 521275237 /nfs/dbraw/zinc/27/52/37/521275237.db2.gz DHORUHHAEAMLCS-VUEBRRCKSA-N 0 0 453.608 4.989 50 30 JJEARN CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1ccc(OC)cc1 ZINC000012410985 521311070 /nfs/dbraw/zinc/31/10/70/521311070.db2.gz OASSZEVBXSLMFG-DHRITJCHSA-N 0 0 450.564 4.694 50 30 JJEARN CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000012410989 521311174 /nfs/dbraw/zinc/31/11/74/521311174.db2.gz UJSJXSAMFUHTFG-WYMPLXKRSA-N 0 0 465.535 4.594 50 30 JJEARN CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1ccc(C(F)(F)F)cc1)C(F)(F)F ZINC000003103252 521350022 /nfs/dbraw/zinc/35/00/22/521350022.db2.gz VSEADJKMLVOIJN-QGZVFWFLSA-N 0 0 452.326 4.508 50 30 JJEARN CCN(Cc1ccccc1)c1nc(CNC(=O)c2cccc(C#CC(C)(C)O)c2)nc2ccccc21 ZINC000014972252 521376222 /nfs/dbraw/zinc/37/62/22/521376222.db2.gz XZUQRMYGHHRJAY-UHFFFAOYSA-N 0 0 478.596 4.709 50 30 JJEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(/N=C(\C)c3ccc(Br)s3)C(=N)S2)c1 ZINC000015240259 521393986 /nfs/dbraw/zinc/39/39/86/521393986.db2.gz OEWUZNUANBLQKB-LYRFSFDZSA-N 0 0 495.424 4.541 50 30 JJEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(C(F)(F)F)c3)S2)c1 ZINC000009075834 521394076 /nfs/dbraw/zinc/39/40/76/521394076.db2.gz XSKUWPQQXALQKQ-VUDXFGETSA-N 0 0 451.470 4.694 50 30 JJEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000015837069 521424207 /nfs/dbraw/zinc/42/42/07/521424207.db2.gz BDAXWNHGIAPYRL-NSYGIPOTSA-N 0 0 470.525 4.582 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009110880 521482376 /nfs/dbraw/zinc/48/23/76/521482376.db2.gz NYVJZIKDSBHAEC-JOCHJYFZSA-N 0 0 472.453 4.554 50 30 JJEARN CCC(CC)C(=O)N1CCN(C[C@@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000022673587 521490661 /nfs/dbraw/zinc/49/06/61/521490661.db2.gz HZZBPRCOHJZHAJ-GDLZYMKVSA-N 0 0 488.676 4.997 50 30 JJEARN CCOC(=O)c1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3Cl)C2=O)cc1 ZINC000003041839 521515938 /nfs/dbraw/zinc/51/59/38/521515938.db2.gz VQMGCXMDJSLQTA-SLMZUGIISA-N 0 0 492.988 4.754 50 30 JJEARN CCOC(=O)c1sc2nc(SCC#N)n(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1C ZINC000003010590 521620363 /nfs/dbraw/zinc/62/03/63/521620363.db2.gz RQVVUEAZDNEIPE-UHFFFAOYSA-N 0 0 468.387 4.914 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OC ZINC000002755375 521709685 /nfs/dbraw/zinc/70/96/85/521709685.db2.gz AWTISMPWJCKFAF-HXUWFJFHSA-N 0 0 480.424 4.722 50 30 JJEARN COc1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3C[C@@H](C)C[C@H](C)C3)C2=O)cc(OC)c1OC ZINC000020611209 521969736 /nfs/dbraw/zinc/96/97/36/521969736.db2.gz SOWGZLUYFLHDDA-WACDNTCMSA-N 0 0 453.535 4.512 50 30 biogenic JJEARN COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc(Br)c1OC(C)C ZINC000020549890 521989752 /nfs/dbraw/zinc/98/97/52/521989752.db2.gz YVJZDDFBZBVIDT-YDZHTSKRSA-N 0 0 477.380 4.711 50 30 JJEARN COc1cc(Br)c(O)c(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)c1 ZINC000033291053 522023807 /nfs/dbraw/zinc/02/38/07/522023807.db2.gz UWJDSHZSVFXCPN-VGOFMYFVSA-N 0 0 484.169 4.817 50 30 JJEARN COc1cc(Br)cc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)c1O ZINC000015015624 522024302 /nfs/dbraw/zinc/02/43/02/522024302.db2.gz RAYFHLFWNLLWLQ-AUWJEWJLSA-N 0 0 484.169 4.817 50 30 JJEARN COC(=O)c1ccc(COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)c3ccccc3)cc2OC)cc1 ZINC000009441469 522045754 /nfs/dbraw/zinc/04/57/54/522045754.db2.gz UEPMOAUUHXGPPZ-RUZDIDTESA-N 0 0 486.524 4.572 50 30 JJEARN COC(=O)c1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1 ZINC000009547391 522169959 /nfs/dbraw/zinc/16/99/59/522169959.db2.gz BBRBKUGNNJYIHA-MZNJEOGPSA-N 0 0 474.513 4.745 50 30 JJEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccc([N+](=O)[O-])cc3)nc1-c1ccccc1)O2 ZINC000009972417 522179481 /nfs/dbraw/zinc/17/94/81/522179481.db2.gz HRYPXLWTWZGLLC-UCQKPKSFSA-N 0 0 467.437 4.850 50 30 JJEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@@H]2c2cccs2)nc1C ZINC000016275872 522420093 /nfs/dbraw/zinc/42/00/93/522420093.db2.gz WDPBZXKEZRWQOW-KRWDZBQOSA-N 0 0 468.556 4.699 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000019770931 522882229 /nfs/dbraw/zinc/88/22/29/522882229.db2.gz KPGWFRLQVMWSOB-MZNJEOGPSA-N 0 0 450.966 4.941 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000019830826 522882972 /nfs/dbraw/zinc/88/29/72/522882972.db2.gz QTTISCKOEKCILQ-MWTRTKDXSA-N 0 0 451.906 4.603 50 30 JJEARN COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O ZINC000035830465 522915111 /nfs/dbraw/zinc/91/51/11/522915111.db2.gz AYECKASKOORBSA-FUMQJTLXSA-N 0 0 495.597 4.546 50 30 JJEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O ZINC000001456558 522916270 /nfs/dbraw/zinc/91/62/70/522916270.db2.gz KGCPYAORQSQENU-WAIKUNEKSA-N 0 0 453.560 4.776 50 30 JJEARN COc1cc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000001151716 522916306 /nfs/dbraw/zinc/91/63/06/522916306.db2.gz WLLFJJGWTWKWDV-XMMPIXPASA-N 0 0 469.578 4.946 50 30 JJEARN COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC ZINC000009043066 522918539 /nfs/dbraw/zinc/91/85/39/522918539.db2.gz MZGNDRCLTHMWQS-OAQYLSRUSA-N 0 0 494.569 4.877 50 30 JJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC(C)C)cc2)cc(OC)c1OC ZINC000013568564 522921409 /nfs/dbraw/zinc/92/14/09/522921409.db2.gz PVIWQUCPIAEAGT-PXNSSMCTSA-N 0 0 465.546 4.504 50 30 JJEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c(OC)cc1Br ZINC000009559937 522924837 /nfs/dbraw/zinc/92/48/37/522924837.db2.gz MYRYHSYEPLQZLX-CJNGLKHVSA-N 0 0 474.326 4.610 50 30 JJEARN COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC ZINC000009043063 522954230 /nfs/dbraw/zinc/95/42/30/522954230.db2.gz MZGNDRCLTHMWQS-NRFANRHFSA-N 0 0 494.569 4.877 50 30 JJEARN COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009271294 522954800 /nfs/dbraw/zinc/95/48/00/522954800.db2.gz BKEANCAGURPNLO-FQEVSTJZSA-N 0 0 450.516 4.565 50 30 JJEARN COc1cc2c(cc1OC)CN(C(=O)CSc1nc3c(c(-c4ccccc4)c1C#N)CCC3)CC2 ZINC000008783541 523028892 /nfs/dbraw/zinc/02/88/92/523028892.db2.gz HXKQKEQCNBMZJW-UHFFFAOYSA-N 0 0 485.609 4.803 50 30 biogenic,in-vitro JJEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NC[C@@H]3CCCO3)c2C#N)cc1OC ZINC000006148070 523086824 /nfs/dbraw/zinc/08/68/24/523086824.db2.gz GDSVODUBVAJXNI-FQEVSTJZSA-N 0 0 489.597 4.692 50 30 JJEARN COC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC ZINC000009130352 523186331 /nfs/dbraw/zinc/18/63/31/523186331.db2.gz OQLSKTRDNRRNDC-XMMPIXPASA-N 0 0 480.561 4.502 50 30 JJEARN COc1ccc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccc(C(C)(C)C)cc2)cc1OC ZINC000027531263 523231596 /nfs/dbraw/zinc/23/15/96/523231596.db2.gz IGJBJHIYAPCJNT-UHFFFAOYSA-N 0 0 458.514 4.647 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc(Br)c1 ZINC000009349883 523276532 /nfs/dbraw/zinc/27/65/32/523276532.db2.gz KMSUVTSOLWXLHD-OAQYLSRUSA-N 0 0 488.378 4.851 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009271991 523280623 /nfs/dbraw/zinc/28/06/23/523280623.db2.gz TVYCLNKWVNOMFJ-FQEVSTJZSA-N 0 0 464.345 4.925 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)cc1 ZINC000009379938 523281892 /nfs/dbraw/zinc/28/18/92/523281892.db2.gz FWRDIDSYQFGLTK-AREMUKBSSA-N 0 0 487.552 4.894 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000016806153 523282185 /nfs/dbraw/zinc/28/21/85/523282185.db2.gz ZFDRTVVVBNRQFQ-OSPHWJPCSA-N 0 0 463.574 4.922 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(O)cc1 ZINC000009350870 523283143 /nfs/dbraw/zinc/28/31/43/523283143.db2.gz CFCSMXADTDSIGU-RUZDIDTESA-N 0 0 473.525 4.586 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc2ccccc21 ZINC000016286264 523283587 /nfs/dbraw/zinc/28/35/87/523283587.db2.gz AGUQRRUDQWQFKF-SSOJOUAXSA-N 0 0 457.526 4.778 50 30 JJEARN CON(C)S(=O)(=O)c1cccc(C(=O)Oc2ccccc2/C=C/C(=O)c2cc3ccccc3o2)c1 ZINC000013121587 523293907 /nfs/dbraw/zinc/29/39/07/523293907.db2.gz RPHFRANJPQGUPC-CCEZHUSRSA-N 0 0 491.521 4.730 50 30 JJEARN CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)[C@@H](C#N)c4nc(C)cs4)n3C)cc2C1 ZINC000009515963 523374183 /nfs/dbraw/zinc/37/41/83/523374183.db2.gz UBKBHERMBFXTLB-UKRRQHHQSA-N 0 0 457.650 4.792 50 30 JJEARN CCn1cc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cn1 ZINC000022579443 523463229 /nfs/dbraw/zinc/46/32/29/523463229.db2.gz YFNFAEQBJDPYJD-RXFWQSSRSA-N 0 0 467.573 4.607 50 30 JJEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2Cc2ccccc2)cc1 ZINC000017971916 523469619 /nfs/dbraw/zinc/46/96/19/523469619.db2.gz WATSFUIBUKMNJF-WNMDNWPKSA-N 0 0 475.570 4.864 50 30 JJEARN CCn1cc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cn1 ZINC000022579462 523479429 /nfs/dbraw/zinc/47/94/29/523479429.db2.gz YFNFAEQBJDPYJD-IBVKSMDESA-N 0 0 467.573 4.607 50 30 JJEARN COc1ccc(C(=O)N=C(Nc2cc(C)cc(C)c2)N2CCN(Cc3ccccc3F)CC2)cc1 ZINC000015729112 523547246 /nfs/dbraw/zinc/54/72/46/523547246.db2.gz QWEZBLJILAWKDW-UHFFFAOYSA-N 0 0 474.580 4.877 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1F ZINC000016805199 523562657 /nfs/dbraw/zinc/56/26/57/523562657.db2.gz QZMRWZQBDFASHA-NRFANRHFSA-N 0 0 452.869 4.661 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccc(OC)cc2)c1C ZINC000032973304 523635533 /nfs/dbraw/zinc/63/55/33/523635533.db2.gz QBHBBAGYUPDPRV-UHFFFAOYSA-N 0 0 453.974 4.622 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2cc(C)ccc2C)c1C ZINC000032971726 523639015 /nfs/dbraw/zinc/63/90/15/523639015.db2.gz ANRGDQGQAWGKIT-UHFFFAOYSA-N 0 0 463.582 4.552 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1OC ZINC000020569652 523663249 /nfs/dbraw/zinc/66/32/49/523663249.db2.gz MSFXWHOCPARKPN-DQLWACAZSA-N 0 0 481.589 4.574 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(F)c1 ZINC000016346094 523667430 /nfs/dbraw/zinc/66/74/30/523667430.db2.gz ZKHGGSHMHVVSED-XFEVJDRUSA-N 0 0 469.553 4.705 50 30 JJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)cc1OC ZINC000011869053 523773983 /nfs/dbraw/zinc/77/39/83/523773983.db2.gz XJPHEGKYIIHTIM-YVNNLAQVSA-N 0 0 492.480 4.565 50 30 biogenic JJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4OC2)C3=O)cc1OC ZINC000011865108 523774815 /nfs/dbraw/zinc/77/48/15/523774815.db2.gz XSAZSRCVHMPXCO-ROTLSHHCSA-N 0 0 456.450 4.858 50 30 biogenic JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009380704 523792489 /nfs/dbraw/zinc/79/24/89/523792489.db2.gz IJIGOSDRHKRQKS-IBGZPJMESA-N 0 0 450.318 4.535 50 30 JJEARN COC(=O)[C@H](/C=N/OCc1c(Cl)cccc1Cl)NC(=O)c1ccc(Cl)cc1Cl ZINC000012950220 523846940 /nfs/dbraw/zinc/84/69/40/523846940.db2.gz MUQBVOGZFHGPBF-KSVWHXBKSA-N 0 0 464.132 4.774 50 30 JJEARN COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1 ZINC000009850931 523946074 /nfs/dbraw/zinc/94/60/74/523946074.db2.gz LRVDSSHAYVZEKC-PQHDRGKASA-N 0 0 459.571 4.898 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000002758100 523969025 /nfs/dbraw/zinc/96/90/25/523969025.db2.gz LTQYFRSLJHMOBI-CYFREDJKSA-N 0 0 451.950 4.891 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC ZINC000020146442 523969498 /nfs/dbraw/zinc/96/94/98/523969498.db2.gz RWPXFNWGXPUSNN-CJAUYULYSA-N 0 0 481.976 4.900 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000003640064 523969702 /nfs/dbraw/zinc/96/97/02/523969702.db2.gz YEKKTEVJEIBCAV-NSYGIPOTSA-N 0 0 497.975 4.605 50 30 JJEARN COC(=O)[C@]1(C#N)[C@@H](c2ccccc2)[C@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@H]21 ZINC000009424805 524006953 /nfs/dbraw/zinc/00/69/53/524006953.db2.gz BXOIXMNZYNGMCV-MHTMXISKSA-N 0 0 492.531 4.546 50 30 JJEARN CCc1ccc(OCc2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2Cc2ccccc2)cc1 ZINC000008621019 524008082 /nfs/dbraw/zinc/00/80/82/524008082.db2.gz ATCGPXBGWUTIDI-AREMUKBSSA-N 0 0 477.634 4.614 50 30 JJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000035913034 524008405 /nfs/dbraw/zinc/00/84/05/524008405.db2.gz ZZTRMSHAVDWZQF-DBHUXMBNSA-N 0 0 480.388 4.948 50 30 JJEARN COc1ccc(CNC=C2C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000020575751 524016612 /nfs/dbraw/zinc/01/66/12/524016612.db2.gz WAYWNZPNAUSCEY-MOSHPQCFSA-N 0 0 474.991 4.574 50 30 JJEARN CN1c2ccccc2C(=O)C(=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1(=O)=O ZINC000013466027 524033574 /nfs/dbraw/zinc/03/35/74/524033574.db2.gz VEYICNMBCWFVAO-OQLLNIDSSA-N 0 0 450.360 4.640 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000010013624 524108194 /nfs/dbraw/zinc/10/81/94/524108194.db2.gz DAMBWDSIQGBXDE-JOCHJYFZSA-N 0 0 454.473 4.589 50 30 JJEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2ccc(C)o2)c1 ZINC000009434941 524114757 /nfs/dbraw/zinc/11/47/57/524114757.db2.gz IJXRKNQYRYTPET-CCLHPLFOSA-N 0 0 479.573 4.926 50 30 JJEARN Cc1cccc(-c2nnc(NC(=O)CN3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)s2)c1 ZINC000021704700 524124042 /nfs/dbraw/zinc/12/40/42/524124042.db2.gz XKIGOCUQFARYNX-UHFFFAOYSA-N 0 0 477.634 4.857 50 30 JJEARN Cc1cccc(C(=O)N=C(NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)c1 ZINC000010075990 524159356 /nfs/dbraw/zinc/15/93/56/524159356.db2.gz QEMQWSHZUBGQKZ-UHFFFAOYSA-N 0 0 460.969 4.977 50 30 JJEARN Cc1cccc(C(=O)N2CCN(c3oc(-c4ccc(COc5ccccc5)o4)nc3C#N)CC2)c1 ZINC000033011560 524180339 /nfs/dbraw/zinc/18/03/39/524180339.db2.gz QXDVWJTYGCPXSL-UHFFFAOYSA-N 0 0 468.513 4.656 50 30 JJEARN COc1ccccc1-c1nnc(SCC(=O)N(CCC#N)c2ccccc2)n1-c1ccccc1 ZINC000009984163 524289792 /nfs/dbraw/zinc/28/97/92/524289792.db2.gz HGFJGWFUBKGZAL-UHFFFAOYSA-N 0 0 469.570 4.982 50 30 JJEARN COc1ccc(N(CC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)Cc2ccccc2)cc1 ZINC000008728034 524362322 /nfs/dbraw/zinc/36/23/22/524362322.db2.gz VLTGVWJLUIETEP-VWLOTQADSA-N 0 0 472.589 4.810 50 30 JJEARN COc1ccc(NC(=NC(=O)c2ccccc2F)NCCc2c[nH]c3ccccc23)cc1OC ZINC000015728916 524377563 /nfs/dbraw/zinc/37/75/63/524377563.db2.gz JYUANLIPZBJBJW-UHFFFAOYSA-N 0 0 460.509 4.765 50 30 biogenic JJEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c1 ZINC000025396462 524409837 /nfs/dbraw/zinc/40/98/37/524409837.db2.gz CJOBBLSHBLUNIJ-FQEVSTJZSA-N 0 0 481.647 4.841 50 30 JJEARN Cc1ccc(CNC=C2C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000020575758 524426081 /nfs/dbraw/zinc/42/60/81/524426081.db2.gz UHDRHRPKMACDMA-MOSHPQCFSA-N 0 0 458.992 4.874 50 30 JJEARN Cc1cccc(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]Cc3ccc(F)cc3)C[C@H]2C)c1 ZINC000015786630 524542990 /nfs/dbraw/zinc/54/29/90/524542990.db2.gz HMJDCIODPMTQHI-HXUWFJFHSA-N 0 0 460.553 4.820 50 30 JJEARN Cc1cccc(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]CCc3ccccc3)C[C@H]2C)c1 ZINC000015786620 524544156 /nfs/dbraw/zinc/54/41/56/524544156.db2.gz SCUVQGCGKLNARH-JOCHJYFZSA-N 0 0 456.590 4.724 50 30 JJEARN Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@H](C#N)C(=O)NC3CCCCC3)CC2)c1C ZINC000009075890 524563172 /nfs/dbraw/zinc/56/31/72/524563172.db2.gz MICXSTBCQNYEHS-QHCPKHFHSA-N 0 0 482.632 4.629 50 30 JJEARN Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@H](C#N)S(=O)(=O)c3ccccc3)CC2)c1C ZINC000009240677 524563288 /nfs/dbraw/zinc/56/32/88/524563288.db2.gz LONRXGWKKRTBEW-SANMLTNESA-N 0 0 497.624 4.612 50 30 JJEARN Cc1cc(C)nc(NC(=NC(=O)c2ccc(Br)cc2)NCCc2c[nH]c3ccccc23)n1 ZINC000014671503 524577557 /nfs/dbraw/zinc/57/75/57/524577557.db2.gz RXNDBTKABLKXDX-UHFFFAOYSA-N 0 0 491.393 4.778 50 30 JJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000006015348 524587262 /nfs/dbraw/zinc/58/72/62/524587262.db2.gz MWIWEUQOJFKMSZ-QFIPXVFZSA-N 0 0 467.909 4.863 50 30 JJEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000009524342 524647800 /nfs/dbraw/zinc/64/78/00/524647800.db2.gz SJJVXFARUVRWSB-FQEVSTJZSA-N 0 0 458.587 4.966 50 30 JJEARN COc1ccc(Nc2nc(N=NCc3ccc(F)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000014921163 524719390 /nfs/dbraw/zinc/71/93/90/524719390.db2.gz GNVXNBZDNCSNRF-AFUMVMLFSA-N 0 0 474.456 4.861 50 30 JJEARN Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccc(F)c5)CC4)o3)o2)c1 ZINC000033011624 524764875 /nfs/dbraw/zinc/76/48/75/524764875.db2.gz JQFNXCKOJVKQPV-UHFFFAOYSA-N 0 0 486.503 4.795 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009471396 524976298 /nfs/dbraw/zinc/97/62/98/524976298.db2.gz KZEOXQOCBPLVPA-SSOJOUAXSA-N 0 0 457.501 4.970 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000009313102 524977929 /nfs/dbraw/zinc/97/79/29/524977929.db2.gz WFPOJSMOTTYAQH-GKVSMKOHSA-N 0 0 455.510 4.537 50 30 biogenic JJEARN Cc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc2c1=O ZINC000002618502 525024392 /nfs/dbraw/zinc/02/43/92/525024392.db2.gz LVXBOCGFZLGIGO-UHFFFAOYSA-N 0 0 472.545 4.872 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 ZINC000036008070 525219771 /nfs/dbraw/zinc/21/97/71/525219771.db2.gz CLBJMXQBANXGIU-PCGJDWNTSA-N 0 0 491.559 4.918 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009292668 525222120 /nfs/dbraw/zinc/22/21/20/525222120.db2.gz DHOGDKJYUDMSDI-WXTAPIANSA-N 0 0 469.537 4.840 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009292669 525222928 /nfs/dbraw/zinc/22/29/28/525222928.db2.gz DHOGDKJYUDMSDI-HFJWLAOPSA-N 0 0 469.537 4.840 50 30 JJEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)cc1 ZINC000017242680 525227509 /nfs/dbraw/zinc/22/75/09/525227509.db2.gz BUNNIYJZPNLFJD-HSZRJFAPSA-N 0 0 490.560 4.638 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccccn2)OCO4)cc1OC ZINC000018199765 525231375 /nfs/dbraw/zinc/23/13/75/525231375.db2.gz WBXXCWNZHUWSBS-QMTYFTJSSA-N 0 0 456.498 4.786 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3cc(F)cc(F)c3)C2)cc1 ZINC000009189970 525233349 /nfs/dbraw/zinc/23/33/49/525233349.db2.gz NQGMUMBFFCSXPK-YUNKPMOVSA-N 0 0 476.405 4.999 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(OC)c2OC)cc1OC ZINC000013571622 525233953 /nfs/dbraw/zinc/23/39/53/525233953.db2.gz OLTHPNNCZZOSHP-UPCLLVRISA-N 0 0 476.529 4.976 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cc(OC)c(O)c(OC)c2)cc1 ZINC000009547618 525235276 /nfs/dbraw/zinc/23/52/76/525235276.db2.gz HHEOONDOQXWJSV-NPMXOYFQSA-N 0 0 462.502 4.673 50 30 JJEARN C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1CN1CCC(C)CC1 ZINC000096279786 534845931 /nfs/dbraw/zinc/84/59/31/534845931.db2.gz PZGFRWRUPYPZTO-NRFANRHFSA-N 0 0 466.409 4.795 50 30 JJEARN COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002775449 525388267 /nfs/dbraw/zinc/38/82/67/525388267.db2.gz RPJVSTWIFCKNBY-SANMLTNESA-N 0 0 491.584 4.930 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000009359262 525389289 /nfs/dbraw/zinc/38/92/89/525389289.db2.gz GGHSFUMKHOQUKC-VWLOTQADSA-N 0 0 488.540 4.665 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009292670 525390127 /nfs/dbraw/zinc/39/01/27/525390127.db2.gz DHOGDKJYUDMSDI-DWXRJYCRSA-N 0 0 469.537 4.840 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3cccc(Cl)c3Cl)C2)cc1OC ZINC000018199124 525399239 /nfs/dbraw/zinc/39/92/39/525399239.db2.gz IHMUZTFLGFRJHK-GTJPDFRWSA-N 0 0 486.359 4.600 50 30 JJEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)c(OC)c1OC ZINC000013568579 525402849 /nfs/dbraw/zinc/40/28/49/525402849.db2.gz RRSZKWGAXYZQKT-FXAWDEMLSA-N 0 0 465.546 4.504 50 30 JJEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5F)CC4)o3)o2)cc1 ZINC000033011589 525443921 /nfs/dbraw/zinc/44/39/21/525443921.db2.gz LEHUPTIJKJPRHQ-UHFFFAOYSA-N 0 0 486.503 4.795 50 30 JJEARN COc1ccc([C@](O)(C#CC#C[C@](O)(c2ccccc2)c2ccc(OC)cc2)c2ccccc2)cc1 ZINC000003122057 525444713 /nfs/dbraw/zinc/44/47/13/525444713.db2.gz HVYXVJAJEZOHRC-ACHIHNKUSA-N 0 0 474.556 4.883 50 30 JJEARN COc1ccc([N+](=O)[O-])cc1-c1ccc(C=NNc2ccc(I)cc2)o1 ZINC000012363683 525452212 /nfs/dbraw/zinc/45/22/12/525452212.db2.gz CJQZWPHNOFIFAQ-JAIQZWGSSA-N 0 0 463.231 4.914 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009312210 525516355 /nfs/dbraw/zinc/51/63/55/525516355.db2.gz ZXROLLMNOPGWIP-WAIKUNEKSA-N 0 0 477.948 4.529 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3cccc4ccccc43)ccc2O1 ZINC000016749939 525517686 /nfs/dbraw/zinc/51/76/86/525517686.db2.gz NCAFNGXNIJVUQO-FQHLQPMKSA-N 0 0 469.537 4.921 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000009311933 525518891 /nfs/dbraw/zinc/51/88/91/525518891.db2.gz ZYMDKEKLBJQZDW-CRICUBBOSA-N 0 0 457.501 4.970 50 30 JJEARN Cc1c(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C ZINC000003084541 525522265 /nfs/dbraw/zinc/52/22/65/525522265.db2.gz UFXAPZNOLWDSBV-MFKUBSTISA-N 0 0 473.445 4.844 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nnc(Nc3cccc(C)c3)s2)c1C#N ZINC000016629651 525684262 /nfs/dbraw/zinc/68/42/62/525684262.db2.gz MZDRWPWSQOKTRN-SFHVURJKSA-N 0 0 482.635 4.790 50 30 JJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1C#N ZINC000009814595 525685005 /nfs/dbraw/zinc/68/50/05/525685005.db2.gz RXKYMHOXKRCIML-HSZRJFAPSA-N 0 0 474.561 4.555 50 30 JJEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)o2)c1 ZINC000021799872 525763544 /nfs/dbraw/zinc/76/35/44/525763544.db2.gz NKBQRIVUJYVOFS-MDWZMJQESA-N 0 0 470.573 4.985 50 30 JJEARN COc1cccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)c1 ZINC000002376087 525774754 /nfs/dbraw/zinc/77/47/54/525774754.db2.gz CZKCUQANSHGAKR-OCSSWDANSA-N 0 0 468.561 4.678 50 30 JJEARN Cc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000009861141 525788595 /nfs/dbraw/zinc/78/85/95/525788595.db2.gz DYJGGIWERPAQKW-OAQYLSRUSA-N 0 0 452.352 4.759 50 30 JJEARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)OCC(=O)Nc2sccc2C#N)o1 ZINC000033497218 525838736 /nfs/dbraw/zinc/83/87/36/525838736.db2.gz LOLUNYGLVRDQOU-NTMALXAHSA-N 0 0 458.499 4.569 50 30 JJEARN COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4cc(C)ccc4N32)c1 ZINC000012462579 525839787 /nfs/dbraw/zinc/83/97/87/525839787.db2.gz DFLVXCCHPVUQQK-NVGWLYTESA-N 0 0 497.982 4.903 50 30 JJEARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)OCC(=O)Nc2sccc2C#N)cc1 ZINC000033497228 525840011 /nfs/dbraw/zinc/84/00/11/525840011.db2.gz URSGILLFDLWUBO-QXMHVHEDSA-N 0 0 468.538 4.976 50 30 JJEARN Cc1ccc(-n2c(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)nc3ccccc3c2=O)c(C)c1 ZINC000010211425 525901186 /nfs/dbraw/zinc/90/11/86/525901186.db2.gz XOQCDCINWIIMLC-IBGZPJMESA-N 0 0 460.603 4.826 50 30 JJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000006016962 526026492 /nfs/dbraw/zinc/02/64/92/526026492.db2.gz KVABQEHWWIGMIB-DEOSSOPVSA-N 0 0 490.581 4.549 50 30 JJEARN Cc1cc(C=CC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)c(C)n1-c1ccccc1 ZINC000012522139 526082618 /nfs/dbraw/zinc/08/26/18/526082618.db2.gz TWWJJTXIUSHKAE-SFQUDFHCSA-N 0 0 490.629 4.997 50 30 JJEARN COc1cccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000032984506 526141878 /nfs/dbraw/zinc/14/18/78/526141878.db2.gz BPQCYHFSYRCGNB-UHFFFAOYSA-N 0 0 469.490 4.501 50 30 JJEARN C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]c2ccccc12 ZINC000009483228 526207635 /nfs/dbraw/zinc/20/76/35/526207635.db2.gz FZHGKNPRCISJFU-GOSISDBHSA-N 0 0 456.590 4.790 50 30 JJEARN Cc1ccc(C(=O)OCC#CCSc2nc3ccccc3n2S(=O)(=O)c2ccccc2)cc1 ZINC000009892579 526236433 /nfs/dbraw/zinc/23/64/33/526236433.db2.gz ZCHDGDGDCWASPQ-UHFFFAOYSA-N 0 0 476.579 4.534 50 30 JJEARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)C(C#N)(C#N)[C@@H]3C=Cc4ncccc4N23)c(C)c1 ZINC000016037305 526239775 /nfs/dbraw/zinc/23/97/75/526239775.db2.gz CJCSCIUXVRFEFX-GSDHBNRESA-N 0 0 475.508 4.891 50 30 JJEARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)C(C#N)(C#N)[C@@H]3C=Cc4ncccc4N32)c(C)c1 ZINC000016037303 526239794 /nfs/dbraw/zinc/23/97/94/526239794.db2.gz CJCSCIUXVRFEFX-NXCFDTQHSA-N 0 0 475.508 4.891 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 ZINC000009435218 526269262 /nfs/dbraw/zinc/26/92/62/526269262.db2.gz UMXALKDQLXJZQJ-IBGZPJMESA-N 0 0 483.274 4.729 50 30 JJEARN O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000009088980 526270155 /nfs/dbraw/zinc/27/01/55/526270155.db2.gz LVMJWFUWRWJSRU-FQEVSTJZSA-N 0 0 450.288 4.938 50 30 JJEARN N#CC1(NC(=O)COC(=O)c2c3c(nc4ccccc42)/C(=C/c2ccco2)CC3)CCCCC1 ZINC000010213029 526435364 /nfs/dbraw/zinc/43/53/64/526435364.db2.gz RLQALCRKTQSKIA-OBGWFSINSA-N 0 0 455.514 4.814 50 30 JJEARN N#CCCN(C(=O)CSc1nc2ccccc2c2nc3ccccc3n21)c1ccc2c(c1)OCCO2 ZINC000009493257 526452570 /nfs/dbraw/zinc/45/25/70/526452570.db2.gz QWSQBCCEPQRSFG-UHFFFAOYSA-N 0 0 495.564 4.846 50 30 JJEARN N#CCSc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000009283253 526479002 /nfs/dbraw/zinc/47/90/02/526479002.db2.gz JIDZORCDRVGBLK-UHFFFAOYSA-N 0 0 458.568 4.732 50 30 JJEARN N#CCn1c(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2ccccc2c1=O ZINC000009442589 526488424 /nfs/dbraw/zinc/48/84/24/526488424.db2.gz TWLDGILGHGRROB-UHFFFAOYSA-N 0 0 470.583 4.581 50 30 JJEARN Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1 ZINC000012882151 526571813 /nfs/dbraw/zinc/57/18/13/526571813.db2.gz ZBYYQERGCFAXOV-HXUWFJFHSA-N 0 0 454.958 4.934 50 30 JJEARN Cc1nc(-c2ccccc2)sc1-c1cc(=O)[nH]c(SCC(=O)Nc2cccc(C#N)c2)n1 ZINC000033170100 526601435 /nfs/dbraw/zinc/60/14/35/526601435.db2.gz ZAPHLRVVODFMIH-UHFFFAOYSA-N 0 0 459.556 4.884 50 30 JJEARN N#Cc1ccc(OCc2nc3cc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)ccc3[nH]2)cc1 ZINC000006135104 526678379 /nfs/dbraw/zinc/67/83/79/526678379.db2.gz HHZWCWXZFQGVHG-UHFFFAOYSA-N 0 0 472.448 4.833 50 30 JJEARN N#Cc1cccc(CN2C(=O)[C@]3(SCCN3C(=O)c3cccc(F)c3)c3cc(Cl)ccc32)c1 ZINC000036167429 526701474 /nfs/dbraw/zinc/70/14/74/526701474.db2.gz WUNLMLOQXDEBJU-RUZDIDTESA-N 0 0 477.948 4.940 50 30 JJEARN N#Cc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)c3ccccc3F)c3cc(Cl)ccc32)c1 ZINC000036167426 526701743 /nfs/dbraw/zinc/70/17/43/526701743.db2.gz YSOPLGKZNNDKRJ-VWLOTQADSA-N 0 0 477.948 4.940 50 30 JJEARN N#Cc1cccc(CN2c3cc(C(=O)OCc4ccco4)ccc3S(=O)(=O)c3ccccc3C2=O)c1 ZINC000032943534 526704643 /nfs/dbraw/zinc/70/46/43/526704643.db2.gz CBWWHJOZPHYVHL-UHFFFAOYSA-N 0 0 498.516 4.501 50 30 JJEARN N#Cc1cccc(CN2c3ccc(Cl)cc3[C@@]3(SCCN3C(=O)c3ccccc3)C2=O)c1 ZINC000036167412 526705523 /nfs/dbraw/zinc/70/55/23/526705523.db2.gz JRAMTCMEQWNOKB-RUZDIDTESA-N 0 0 459.958 4.800 50 30 JJEARN N#Cc1ccccc1CN1c2cc(C(=O)OCc3ccco3)ccc2S(=O)(=O)c2ccccc2C1=O ZINC000032943533 526737690 /nfs/dbraw/zinc/73/76/90/526737690.db2.gz FQZBZYHQQVGMFZ-UHFFFAOYSA-N 0 0 498.516 4.501 50 30 JJEARN N#Cc1ccccc1NC(=O)CSc1nccn1-c1cccc(C(=O)Nc2ccccc2)c1 ZINC000033265125 526742762 /nfs/dbraw/zinc/74/27/62/526742762.db2.gz AIYAEEVVCJFFGZ-UHFFFAOYSA-N 0 0 453.527 4.727 50 30 JJEARN N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1 ZINC000035457522 526776162 /nfs/dbraw/zinc/77/61/62/526776162.db2.gz IQBPUZOPLFNKOM-UHFFFAOYSA-N 0 0 456.565 4.943 50 30 JJEARN O=C1CCCC2=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3[C@@H](c3cc(F)cc(F)c3)C12 ZINC000009427121 526967997 /nfs/dbraw/zinc/96/79/97/526967997.db2.gz OADCIJJGVFOCCH-FQEVSTJZSA-N 0 0 469.473 4.779 50 30 JJEARN Cc1nc2c(c3nc4ccccc4nc3n2/N=C/c2ccccc2)c(=O)n1CCc1ccccc1 ZINC000002407433 527095405 /nfs/dbraw/zinc/09/54/05/527095405.db2.gz HTCFJHUFGROOFY-RDRPBHBLSA-N 0 0 458.525 4.728 50 30 JJEARN O=C1c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2O/C1=C\c1cccc(Br)c1 ZINC000009547422 527124847 /nfs/dbraw/zinc/12/48/47/527124847.db2.gz OHACUDITLLGULH-JAIQZWGSSA-N 0 0 475.291 4.972 50 30 JJEARN NC1=C(C(=O)c2ccccc2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000016266257 527136266 /nfs/dbraw/zinc/13/62/66/527136266.db2.gz PDDQFGPDBJVDFK-QHCPKHFHSA-N 0 0 466.497 4.654 50 30 JJEARN Cn1cc(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(C(=O)NCc2ccco2)n1 ZINC000002797826 527145186 /nfs/dbraw/zinc/14/51/86/527145186.db2.gz GFNGGWRFFKBLLY-JFLMPSFJSA-N 0 0 450.502 4.546 50 30 JJEARN O=C(NCc1ccc(OC(F)(F)F)cc1)C1CCN(S(=O)(=O)C=Cc2ccccc2)CC1 ZINC000012766042 527156593 /nfs/dbraw/zinc/15/65/93/527156593.db2.gz UPXDTQZFLRHRGN-NTCAYCPXSA-N 0 0 468.497 4.754 50 30 JJEARN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009282419 527175801 /nfs/dbraw/zinc/17/58/01/527175801.db2.gz NPKFBXJOMMAOGL-RUZDIDTESA-N 0 0 483.572 4.631 50 30 JJEARN Cc1nc2sc3c(c2c(SCC(=O)N(CCC#N)c2ccc4c(c2)OCCO4)n1)CCCC3 ZINC000009882739 527208539 /nfs/dbraw/zinc/20/85/39/527208539.db2.gz ZPZRLCIREXJQEK-UHFFFAOYSA-N 0 0 480.615 4.689 50 30 JJEARN O=[N+]([O-])c1ccc(-c2csc(N=NCc3ccccc3OS(=O)(=O)c3ccccc3)n2)cc1 ZINC000013898330 527342731 /nfs/dbraw/zinc/34/27/31/527342731.db2.gz LTHVZAFCVWEVBI-OEAKJJBVSA-N 0 0 480.527 4.932 50 30 JJEARN Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 ZINC000009459357 527427652 /nfs/dbraw/zinc/42/76/52/527427652.db2.gz ZMSWGDXEYCGGEY-KKMKTNMSSA-N 0 0 460.950 4.694 50 30 JJEARN Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12 ZINC000002256290 527428436 /nfs/dbraw/zinc/42/84/36/527428436.db2.gz IGLLYEQLESZHLH-VWJSQJICSA-N 0 0 477.503 4.599 50 30 JJEARN O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(COCC(F)(F)F)cc1 ZINC000002114586 527452194 /nfs/dbraw/zinc/45/21/94/527452194.db2.gz MYYWKKRKQILBNH-UHFFFAOYSA-N 0 0 461.337 4.819 50 30 JJEARN Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1nc(CN2C[C@H](C)C[C@H](C)C2)cs1 ZINC000022295834 527538722 /nfs/dbraw/zinc/53/87/22/527538722.db2.gz USXARWKOQQKEAG-IYBDPMFKSA-N 0 0 451.596 4.894 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C)c(F)c1)Nc1ccc(Br)cc1 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/nfs/dbraw/zinc/90/91/49/553909149.db2.gz TXYXLFHHWMAAET-HSZRJFAPSA-N 0 0 454.482 4.657 50 30 JJEARN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000001113175 553910062 /nfs/dbraw/zinc/91/00/62/553910062.db2.gz CSVYUGAUNFGWSQ-UHFFFAOYSA-N 0 0 490.416 4.740 50 30 JJEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(O)c1 ZINC000001121660 553912146 /nfs/dbraw/zinc/91/21/46/553912146.db2.gz GGMWQAKZAWTBLR-LJQANCHMSA-N 0 0 454.276 4.526 50 30 JJEARN COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Br)cc1O ZINC000001127396 553913730 /nfs/dbraw/zinc/91/37/30/553913730.db2.gz XJBSCNVVCDTKLT-JOCHJYFZSA-N 0 0 479.330 4.811 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001129878 553914020 /nfs/dbraw/zinc/91/40/20/553914020.db2.gz DFKOZCCNCLRCPQ-SBUREZEXSA-N 0 0 450.466 4.659 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000001136972 553915228 /nfs/dbraw/zinc/91/52/28/553915228.db2.gz HZNDGVUCWRYBJJ-XMMPIXPASA-N 0 0 471.509 4.650 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001186072 553930657 /nfs/dbraw/zinc/93/06/57/553930657.db2.gz RZSLDOCKYHEUIR-USXRGHEGSA-N 0 0 456.454 4.786 50 30 JJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000001202011 553931861 /nfs/dbraw/zinc/93/18/61/553931861.db2.gz YELOTMMJZVEGPC-RUZDIDTESA-N 0 0 475.541 4.771 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccncc2)cc1 ZINC000001202137 553931938 /nfs/dbraw/zinc/93/19/38/553931938.db2.gz TZXKIMBFKRHZNY-IBVKSMDESA-N 0 0 458.558 4.938 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)ccc1OC ZINC000001203966 553932787 /nfs/dbraw/zinc/93/27/87/553932787.db2.gz AJMYLLGMPXRREN-FYSMJZIKSA-N 0 0 467.949 4.892 50 30 JJEARN O=c1c(/C=N/NC(=S)Nc2ccccc2)c(Sc2ccc(Cl)cc2)nc2ccccn12 ZINC000001215577 553933352 /nfs/dbraw/zinc/93/33/52/553933352.db2.gz KNFHLJOEDPHWOL-ZVHZXABRSA-N 0 0 465.991 4.820 50 30 JJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(F)cc2)cc1OC ZINC000001413335 553967645 /nfs/dbraw/zinc/96/76/45/553967645.db2.gz CKPODIRSIBBIDZ-QFIPXVFZSA-N 0 0 467.518 4.725 50 30 JJEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001413457 553967829 /nfs/dbraw/zinc/96/78/29/553967829.db2.gz FOJQGCCYMZVNCF-RUZDIDTESA-N 0 0 498.510 4.915 50 30 JJEARN CCOC(=O)c1c2c(sc1NC(C)=O)/C(=N/OC(=O)c1ccc(Br)cc1)CCC2 ZINC000001445629 553972978 /nfs/dbraw/zinc/97/29/78/553972978.db2.gz JTMMJMQCHTVFDW-HZHRSRAPSA-N 0 0 479.352 4.543 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000001456279 553974503 /nfs/dbraw/zinc/97/45/03/553974503.db2.gz BQUPEPWTEXPHLB-IZHWHUGBSA-N 0 0 483.586 4.699 50 30 JJEARN O=C[C@H]1CSc2[nH]c(=O)sc2[C@H]1c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl ZINC000001797090 553991681 /nfs/dbraw/zinc/99/16/81/553991681.db2.gz USYXXXFCGOEYMZ-YVEFUNNKSA-N 0 0 462.936 4.630 50 30 JJEARN C=CCn1c(=O)c2c(nc1SCC(=O)N1CCCCC1)-c1ccccc1CC21CCCCC1 ZINC000001821169 553992959 /nfs/dbraw/zinc/99/29/59/553992959.db2.gz OSCBGKFRIAEMAX-UHFFFAOYSA-N 0 0 463.647 4.959 50 30 JJEARN COC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1 ZINC000001834065 553993591 /nfs/dbraw/zinc/99/35/91/553993591.db2.gz CPVQHCRYMVLZRE-RTRPDXFDSA-N 0 0 493.976 4.693 50 30 JJEARN O=C(Nc1nnc(N=Cc2ccc(Br)s2)s1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000001883265 554000416 /nfs/dbraw/zinc/00/04/16/554000416.db2.gz NFCXNVQDHWBCHW-OMCISZLKSA-N 0 0 483.285 4.565 50 30 JJEARN CCOc1cc(/C=N/n2cnnc2SCc2ccc(Cl)cc2)cc(Br)c1O ZINC000001917916 554004493 /nfs/dbraw/zinc/00/44/93/554004493.db2.gz DJJSDGOXFYHEMX-LSFURLLWSA-N 0 0 467.776 4.973 50 30 JJEARN C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2cccc(Br)c2)cc1 ZINC000002085870 554031420 /nfs/dbraw/zinc/03/14/20/554031420.db2.gz UASNFXAQHGKZFJ-JOCHJYFZSA-N 0 0 478.346 4.925 50 30 JJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2=O)c(OC)c1OC ZINC000002100627 554042342 /nfs/dbraw/zinc/04/23/42/554042342.db2.gz JCCGGKNCZPSMSE-DYAARSSKSA-N 0 0 458.466 4.947 50 30 biogenic JJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(OC)c2OC)C3=O)cc1OC ZINC000002156013 554072509 /nfs/dbraw/zinc/07/25/09/554072509.db2.gz CYBXKMDXKNUWTD-FMCGGJTJSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000002185588 554082712 /nfs/dbraw/zinc/08/27/12/554082712.db2.gz HZKQVAHJSCUXRU-HSZRJFAPSA-N 0 0 487.618 4.521 50 30 JJEARN COc1ccc(C(=O)CSc2nsc(SCC(=O)c3ccc(OC)cc3)c2C#N)cc1 ZINC000002190309 554085597 /nfs/dbraw/zinc/08/55/97/554085597.db2.gz YHVAAJMMKCGSBX-UHFFFAOYSA-N 0 0 470.597 4.982 50 30 JJEARN COC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F ZINC000002191883 554087163 /nfs/dbraw/zinc/08/71/63/554087163.db2.gz QCOVOAYRBCLSCG-YBTHPKLGSA-N 0 0 485.915 4.671 50 30 JJEARN Cc1c(C#N)c(=O)n(C)c(N2CCCCC2)c1/C=C1\SC(=S)N([C@@H](C)c2ccccc2)C1=O ZINC000002250841 554114607 /nfs/dbraw/zinc/11/46/07/554114607.db2.gz SMMYYOUAJCBTHZ-XESZTULISA-N 0 0 478.643 4.518 50 30 JJEARN Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 ZINC000002255127 554118336 /nfs/dbraw/zinc/11/83/36/554118336.db2.gz DJAXLPKUOFOPII-WKULSOCRSA-N 0 0 454.921 4.632 50 30 JJEARN Cc1ccc(N2C(=O)[C@](NC(=O)c3cccs3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002263605 554123590 /nfs/dbraw/zinc/12/35/90/554123590.db2.gz VHHRCDAMQUFFHT-QFIPXVFZSA-N 0 0 462.493 4.777 50 30 JJEARN O=c1c(C=[NH+]CCCO)c(CSc2ccc(Cl)cc2)[n-]n1-c1nc2ccccc2s1 ZINC000002268321 554125874 /nfs/dbraw/zinc/12/58/74/554125874.db2.gz HQJGZNAVSOXLPV-FSJBWODESA-N 0 0 458.996 4.522 50 30 JJEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)c2ccccc2)C1=O ZINC000002280594 554130788 /nfs/dbraw/zinc/13/07/88/554130788.db2.gz BNOWUPJMKHRLTB-BAACNHRGSA-N 0 0 462.600 4.563 50 30 JJEARN C=CCOC(=O)c1c(N)oc2c1cc1oc(N)c(C(=O)OCC=C)c1c2-c1ccc(F)cc1 ZINC000002308202 554142585 /nfs/dbraw/zinc/14/25/85/554142585.db2.gz SYIMMUCDEIIDLP-UHFFFAOYSA-N 0 0 450.422 4.835 50 30 JJEARN C=CCOC(=O)COc1ccc2c(c1)oc(C(=O)OCC)c(-c1ccc(Br)cc1)c2=O ZINC000002367897 554168592 /nfs/dbraw/zinc/16/85/92/554168592.db2.gz VPDAWNKYFRGXHD-UHFFFAOYSA-N 0 0 487.302 4.507 50 30 JJEARN C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc21 ZINC000002370676 554170050 /nfs/dbraw/zinc/17/00/50/554170050.db2.gz LKLSNRNIPCQODG-SSGLAOATSA-N 0 0 468.586 4.862 50 30 JJEARN Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12 ZINC000002370929 554170384 /nfs/dbraw/zinc/17/03/84/554170384.db2.gz IVZHEJSEEWRDTE-VFLNYLIXSA-N 0 0 465.542 4.522 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1cccs1)(C(F)(F)F)C(=O)N2c1ccc(F)cc1 ZINC000002382204 554175907 /nfs/dbraw/zinc/17/59/07/554175907.db2.gz KCXKMHROMQGRBF-OAQYLSRUSA-N 0 0 466.456 4.608 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1cccs1)(C(F)(F)F)C(=O)N2c1ccc(F)cc1 ZINC000002382201 554175935 /nfs/dbraw/zinc/17/59/35/554175935.db2.gz KCXKMHROMQGRBF-NRFANRHFSA-N 0 0 466.456 4.608 50 30 JJEARN Cn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1C(F)(F)F ZINC000002383583 554176513 /nfs/dbraw/zinc/17/65/13/554176513.db2.gz YXOVZQRUBFZIQK-UHFFFAOYSA-N 0 0 452.302 4.602 50 30 JJEARN CCCCN1C(=O)[C@@](NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002386171 554177518 /nfs/dbraw/zinc/17/75/18/554177518.db2.gz MFNSXRIIDWHDHD-OAQYLSRUSA-N 0 0 456.892 4.656 50 30 JJEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc32)cc1 ZINC000002397047 554183364 /nfs/dbraw/zinc/18/33/64/554183364.db2.gz ITNKYOWKNTZVME-MZJWZYIUSA-N 0 0 475.961 4.844 50 30 JJEARN COCCCn1c(C)nc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(Cl)c(Cl)c2)c1=O ZINC000002400763 554185876 /nfs/dbraw/zinc/18/58/76/554185876.db2.gz WIOCKKYLGRPWNJ-UVHMKAGCSA-N 0 0 495.370 4.828 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(CO/N=C/c4ccccc4)nc3c1[C@@H]2c1ccccc1 ZINC000002405201 554188036 /nfs/dbraw/zinc/18/80/36/554188036.db2.gz IIZXVSFOKPOVLX-QMBVZLLKSA-N 0 0 479.540 4.843 50 30 JJEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc32)cc1C ZINC000002411481 554192235 /nfs/dbraw/zinc/19/22/35/554192235.db2.gz YZJOMMPZMGJCEG-FJEPWZHXSA-N 0 0 494.580 4.980 50 30 JJEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 ZINC000002415341 554194453 /nfs/dbraw/zinc/19/44/53/554194453.db2.gz UVGHKSMNMILDHB-MZJWZYIUSA-N 0 0 475.961 4.844 50 30 JJEARN CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002425788 554201241 /nfs/dbraw/zinc/20/12/41/554201241.db2.gz XQPKQVVUJZWJIW-OAQYLSRUSA-N 0 0 454.533 4.736 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(N(CC)CC)cc2)nc2sc(C)c(C)c2c1=O ZINC000002427773 554202788 /nfs/dbraw/zinc/20/27/88/554202788.db2.gz GPGZNBRWRCQWEF-UHFFFAOYSA-N 0 0 456.637 4.838 50 30 JJEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 ZINC000002618940 554243664 /nfs/dbraw/zinc/24/36/64/554243664.db2.gz BGTNFDRSJBRQSL-QHCPKHFHSA-N 0 0 453.999 4.793 50 30 JJEARN COc1ccc(-n2c(SCC(=O)N(C)CCC#N)nnc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000002626049 554249795 /nfs/dbraw/zinc/24/97/95/554249795.db2.gz BRODMLGRRISVGK-UHFFFAOYSA-N 0 0 463.607 4.705 50 30 JJEARN COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 ZINC000002631484 554253261 /nfs/dbraw/zinc/25/32/61/554253261.db2.gz JPVUVYAUCJIXIB-UHFFFAOYSA-N 0 0 459.531 4.575 50 30 JJEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)N1CCc2ccccc2C1 ZINC000002635793 554256317 /nfs/dbraw/zinc/25/63/17/554256317.db2.gz HJAPPBGKTFQSLV-UHFFFAOYSA-N 0 0 463.584 4.581 50 30 JJEARN N#Cc1c(N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000002678449 554280942 /nfs/dbraw/zinc/28/09/42/554280942.db2.gz HUIGASRORMGLJT-KRWDZBQOSA-N 0 0 473.769 4.945 50 30 JJEARN C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 ZINC000002704341 554294884 /nfs/dbraw/zinc/29/48/84/554294884.db2.gz TUGOMORXGLMSFJ-RUZDIDTESA-N 0 0 467.477 4.832 50 30 JJEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc3c(c1)OCCO3)O2 ZINC000002705025 554295230 /nfs/dbraw/zinc/29/52/30/554295230.db2.gz ZUZKGNFXPJPNAO-MYYYXRDXSA-N 0 0 480.476 4.713 50 30 JJEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000002727174 554312927 /nfs/dbraw/zinc/31/29/27/554312927.db2.gz CGFIHHSTMNCYRO-BVZFJXPGSA-N 0 0 495.597 4.807 50 30 JJEARN CCOC(=O)c1ccc(NC(=S)N2CCS[C@@H]2c2ccc(C#CC(C)(C)CO)s2)cc1 ZINC000002728002 554313515 /nfs/dbraw/zinc/31/35/15/554313515.db2.gz WGCGMDURJFNCAI-HXUWFJFHSA-N 0 0 474.673 4.739 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000002758117 554329721 /nfs/dbraw/zinc/32/97/21/554329721.db2.gz OCWMODJBAPYMBD-KDYSTLNUSA-N 0 0 489.568 4.935 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000002758299 554329852 /nfs/dbraw/zinc/32/98/52/554329852.db2.gz JDCJIWUJHOJBOU-DFBJGRDBSA-N 0 0 476.529 4.536 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002762172 554332212 /nfs/dbraw/zinc/33/22/12/554332212.db2.gz DZGROBGQIBTNNS-BXKMTCNYSA-N 0 0 496.947 4.799 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002771817 554336730 /nfs/dbraw/zinc/33/67/30/554336730.db2.gz LASBGKBDWOMFHS-DFBJGRDBSA-N 0 0 495.597 4.615 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 ZINC000002788654 554345444 /nfs/dbraw/zinc/34/54/44/554345444.db2.gz ADJDBMQNJGHCIE-UZUQRXQVSA-N 0 0 455.551 4.829 50 30 JJEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc([N+](=O)[O-])cc1Cl ZINC000002792053 554347774 /nfs/dbraw/zinc/34/77/74/554347774.db2.gz SLWDFZGDLJARST-NUGSKGIGSA-N 0 0 483.884 4.969 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002792836 554348629 /nfs/dbraw/zinc/34/86/29/554348629.db2.gz RVQBDHQEBDXGSM-UZUQRXQVSA-N 0 0 482.558 4.598 50 30 JJEARN Cn1ncc(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1C(=O)NCc1ccco1 ZINC000002797778 554351339 /nfs/dbraw/zinc/35/13/39/554351339.db2.gz OVZXFEOOZUIKFG-JFLMPSFJSA-N 0 0 450.502 4.546 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000002830574 554367652 /nfs/dbraw/zinc/36/76/52/554367652.db2.gz IYUHOIZFGIJIGB-WXTAPIANSA-N 0 0 477.557 4.637 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(OC)cc1OC ZINC000002830573 554367669 /nfs/dbraw/zinc/36/76/69/554367669.db2.gz IYUHOIZFGIJIGB-DWXRJYCRSA-N 0 0 477.557 4.637 50 30 JJEARN C=CCOc1ccc(Br)cc1[C@@H]1NC(=S)N=C(c2ccccc2)C1C(=O)OCC ZINC000002842015 554373706 /nfs/dbraw/zinc/37/37/06/554373706.db2.gz BMWZDMHHUXDTMX-FQEVSTJZSA-N 0 0 473.392 4.507 50 30 JJEARN C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1cc(Br)ccc1O ZINC000002857696 554384315 /nfs/dbraw/zinc/38/43/15/554384315.db2.gz MSZOTUYRISLQIJ-AWEZNQCLSA-N 0 0 473.396 4.569 50 30 JJEARN C=CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1cc(Br)ccc1O ZINC000002858739 554385366 /nfs/dbraw/zinc/38/53/66/554385366.db2.gz LNFSTYLEPUZNPM-UHFFFAOYSA-N 0 0 460.353 4.678 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000002859314 554385822 /nfs/dbraw/zinc/38/58/22/554385822.db2.gz JDPGZKRTRQWDBM-SFHVURJKSA-N 0 0 463.607 4.557 50 30 JJEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cc(OC)cc(OC)c1 ZINC000002885006 554406093 /nfs/dbraw/zinc/40/60/93/554406093.db2.gz PJCFJXWWZBVFOF-UHFFFAOYSA-N 0 0 483.619 4.525 50 30 JJEARN C=CCNC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 ZINC000002931304 554411989 /nfs/dbraw/zinc/41/19/89/554411989.db2.gz ZKQXKDOZLJKYMD-UHFFFAOYSA-N 0 0 454.979 4.960 50 30 JJEARN O=[N+]([O-])c1ccc(/C=N/c2ccc3c(c2)ncn3-c2ccc(I)cc2)o1 ZINC000004543044 554478432 /nfs/dbraw/zinc/47/84/32/554478432.db2.gz RIWVZZDMKVVULJ-KEBDBYFISA-N 0 0 458.215 4.882 50 30 JJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4)c3)sc2C1 ZINC000006292416 554527720 /nfs/dbraw/zinc/52/77/20/554527720.db2.gz YPQKSZMZVLCNNP-OAHLLOKOSA-N 0 0 451.573 4.798 50 30 JJEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4)c3)sc2C1 ZINC000006292417 554527768 /nfs/dbraw/zinc/52/77/68/554527768.db2.gz YPQKSZMZVLCNNP-HNNXBMFYSA-N 0 0 451.573 4.798 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C ZINC000006444601 554538975 /nfs/dbraw/zinc/53/89/75/554538975.db2.gz KVPANABJWPJIIT-NFQMXDRXSA-N 0 0 491.584 4.563 50 30 JJEARN O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000006460572 554542518 /nfs/dbraw/zinc/54/25/18/554542518.db2.gz DSCIWXWEFQRUTA-HXUWFJFHSA-N 0 0 457.467 4.987 50 30 JJEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OCC ZINC000006578038 554553887 /nfs/dbraw/zinc/55/38/87/554553887.db2.gz FCEDCZKIGCHWOT-DEOSSOPVSA-N 0 0 454.482 4.901 50 30 JJEARN CCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)OC(F)(F)F)sc2c1CCCCC2 ZINC000006599655 554554580 /nfs/dbraw/zinc/55/45/80/554554580.db2.gz OYLPMBZLDZBGAJ-UHFFFAOYSA-N 0 0 451.360 4.897 50 30 JJEARN COCCN1C(=O)/C(=C/c2cc(Br)cc(OC)c2OC)S/C1=N\c1ccccc1 ZINC000008400579 554575710 /nfs/dbraw/zinc/57/57/10/554575710.db2.gz IVIOYKGOUFJZLR-JQBWMORPSA-N 0 0 477.380 4.717 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000008413415 554578018 /nfs/dbraw/zinc/57/80/18/554578018.db2.gz FKDPKLCPJUMEJY-HSZRJFAPSA-N 0 0 475.570 4.920 50 30 JJEARN COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000008415066 554578609 /nfs/dbraw/zinc/57/86/09/554578609.db2.gz ZOLXEKPCYRPUFP-QHCPKHFHSA-N 0 0 454.473 4.589 50 30 JJEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@H]3c2cccs2)cc1OC ZINC000008430353 554583432 /nfs/dbraw/zinc/58/34/32/554583432.db2.gz NPSVEBMPSUJKIU-VOIUYBSRSA-N 0 0 453.560 4.690 50 30 JJEARN CCC(=C(O)NC(=Nc1nc(C)cc(C)n1)NCCc1c[nH]c2cc(OC)ccc12)c1ccccc1 ZINC000008758377 554660268 /nfs/dbraw/zinc/66/02/68/554660268.db2.gz WELXLVQYVVGYTG-QHCPKHFHSA-N 0 0 484.604 4.904 50 30 JJEARN N#Cc1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 ZINC000008759608 554661162 /nfs/dbraw/zinc/66/11/62/554661162.db2.gz DZOFSNIDFCHUAX-UHFFFAOYSA-N 0 0 470.938 4.842 50 30 JJEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4cc(OC)ccc34)c(=O)oc2c1C ZINC000008765319 554665842 /nfs/dbraw/zinc/66/58/42/554665842.db2.gz AFFFDFJRRIZSHG-UHFFFAOYSA-N 0 0 474.557 4.756 50 30 biogenic JJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000008779882 554677319 /nfs/dbraw/zinc/67/73/19/554677319.db2.gz ASTCJWOMLHVLMP-DEOSSOPVSA-N 0 0 458.514 4.658 50 30 JJEARN CCSC(=S)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000008789148 554681433 /nfs/dbraw/zinc/68/14/33/554681433.db2.gz DCORKRHWPIQKNU-ZJUZSDNKSA-N 0 0 482.733 4.561 50 30 biogenic JJEARN CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1 ZINC000008809756 554688958 /nfs/dbraw/zinc/68/89/58/554688958.db2.gz GUARJNYWNGVWCU-OAQYLSRUSA-N 0 0 479.558 4.661 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000008818326 554702155 /nfs/dbraw/zinc/70/21/55/554702155.db2.gz GTCOUDFAGCNESS-DEOSSOPVSA-N 0 0 458.514 4.576 50 30 JJEARN Cc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4nc32)c1 ZINC000008818482 554702330 /nfs/dbraw/zinc/70/23/30/554702330.db2.gz SFJNUDNTHSKVMR-MZJWZYIUSA-N 0 0 475.961 4.844 50 30 JJEARN CCOc1cc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(C#N)c3)o2)cc(OCC)c1OCC ZINC000008824709 554711905 /nfs/dbraw/zinc/71/19/05/554711905.db2.gz UUXWTFQLCCHJNF-OAHLLOKOSA-N 0 0 482.562 4.924 50 30 JJEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc21 ZINC000008824936 554712529 /nfs/dbraw/zinc/71/25/29/554712529.db2.gz IZTALZFWEUTLGK-UHFFFAOYSA-N 0 0 470.416 4.616 50 30 JJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCC2)c1C#N ZINC000008824946 554712616 /nfs/dbraw/zinc/71/26/16/554712616.db2.gz ZUVGIEHUQNMEQT-UHFFFAOYSA-N 0 0 465.937 4.875 50 30 JJEARN Cc1ccc(-n2c(C)nc3c(c4nc5ccccc5nc4n3/N=C/c3ccc(F)cc3)c2=O)cc1 ZINC000008836078 554735596 /nfs/dbraw/zinc/73/55/96/554735596.db2.gz POUMNNVFGJIDET-WKULSOCRSA-N 0 0 462.488 4.922 50 30 JJEARN CC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000008836795 554737047 /nfs/dbraw/zinc/73/70/47/554737047.db2.gz VRWDNRFSGREFEI-XTCLZLMSSA-N 0 0 458.503 4.949 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000008837657 554738852 /nfs/dbraw/zinc/73/88/52/554738852.db2.gz SXVZBPHUDKWVIM-FQEVSTJZSA-N 0 0 450.516 4.560 50 30 JJEARN C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1OCC ZINC000008845443 554742606 /nfs/dbraw/zinc/74/26/06/554742606.db2.gz LFSFELTYZMPTPM-AREMUKBSSA-N 0 0 477.561 4.718 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1 ZINC000008845709 554743604 /nfs/dbraw/zinc/74/36/04/554743604.db2.gz RKQMRZCCVZLPRA-FPTDNZKUSA-N 0 0 491.569 4.742 50 30 JJEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC ZINC000008846064 554744270 /nfs/dbraw/zinc/74/42/70/554744270.db2.gz YEEBHWQFHUFLBR-VWLOTQADSA-N 0 0 468.509 4.897 50 30 JJEARN COc1cc(/C=C2/S/C(=N\c3ccccc3)N(N(C)C)C2=O)cc(Br)c1OC ZINC000008853529 554749537 /nfs/dbraw/zinc/74/95/37/554749537.db2.gz XEEWWXPTVHBDKX-JRLDGGGSSA-N 0 0 462.369 4.547 50 30 JJEARN CC1CCN(c2ccc(-c3c(C#N)c4nc5ccccc5n4c(N)c3C#N)cc2[N+](=O)[O-])CC1 ZINC000008857140 554753434 /nfs/dbraw/zinc/75/34/34/554753434.db2.gz ZMNBAEINCXGIGW-UHFFFAOYSA-N 0 0 451.490 4.625 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008857980 554754565 /nfs/dbraw/zinc/75/45/65/554754565.db2.gz YSHZJKZADZAFIT-HSZRJFAPSA-N 0 0 473.485 4.557 50 30 JJEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1cccc(F)c1 ZINC000008867181 554760804 /nfs/dbraw/zinc/76/08/04/554760804.db2.gz ZCLZRZBRDSNBPA-UCXBAENPSA-N 0 0 457.861 4.584 50 30 JJEARN Nc1c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc2n1/N=C/c1cccnc1 ZINC000008871188 554766371 /nfs/dbraw/zinc/76/63/71/554766371.db2.gz UTKXMTHHVSQDGV-KKMKTNMSSA-N 0 0 497.367 4.584 50 30 JJEARN Clc1ccccc1COc1cccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1 ZINC000008872313 554768522 /nfs/dbraw/zinc/76/85/22/554768522.db2.gz VTBOJLHLITXDHJ-WPWMEQJKSA-N 0 0 478.000 4.750 50 30 JJEARN C=CCN1C(=O)/C(=C\c2ccc(OCCOCCOc3ccccc3C)c(OC)c2)SC1=S ZINC000008872478 554768984 /nfs/dbraw/zinc/76/89/84/554768984.db2.gz XOZAMYAMONMLDW-HAVVHWLPSA-N 0 0 485.627 4.865 50 30 JJEARN C=CCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nc2sc(CC)cc2c1=O ZINC000008880017 554775573 /nfs/dbraw/zinc/77/55/73/554775573.db2.gz OBTUOLAEDZOQRC-UHFFFAOYSA-N 0 0 479.631 4.740 50 30 JJEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1 ZINC000008881697 554776716 /nfs/dbraw/zinc/77/67/16/554776716.db2.gz HXINLWKFHJIYQT-HSZRJFAPSA-N 0 0 453.589 4.800 50 30 JJEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc(Cl)cc1NC(=O)c1cccs1 ZINC000008884416 554778809 /nfs/dbraw/zinc/77/88/09/554778809.db2.gz BOKHMVYJEABDOA-UHFFFAOYSA-N 0 0 489.962 4.703 50 30 JJEARN C[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1-c1ccc(F)cc1)N(C)C ZINC000008897090 554787328 /nfs/dbraw/zinc/78/73/28/554787328.db2.gz ZJJCAQXYMGZMKK-CABCVRRESA-N 0 0 498.653 4.818 50 30 JJEARN COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O ZINC000008917874 554813610 /nfs/dbraw/zinc/81/36/10/554813610.db2.gz AFICCCPDJXNCIX-XKZIYDEJSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN CC#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@@]21C)OCCO5 ZINC000008918112 554814191 /nfs/dbraw/zinc/81/41/91/554814191.db2.gz RIJGHAHZKTWZNK-LAPJEGKHSA-N 0 0 491.672 4.775 50 30 biogenic JJEARN C=CCn1c(SCC(=O)c2ccc(NC(C)=O)cc2)nnc1-c1ccc(Br)cc1 ZINC000008919516 554816191 /nfs/dbraw/zinc/81/61/91/554816191.db2.gz YSRRLEDJDMYXPC-UHFFFAOYSA-N 0 0 471.380 4.827 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1C ZINC000008926875 554824232 /nfs/dbraw/zinc/82/42/32/554824232.db2.gz VUGONCWUATXZTI-XMMPIXPASA-N 0 0 457.530 4.742 50 30 JJEARN CC1(C)SC(=S)N(/N=C/c2ccccc2O)[C@@H]1N(O)C(=O)Nc1ccc(Cl)cc1 ZINC000008951436 554834377 /nfs/dbraw/zinc/83/43/77/554834377.db2.gz MTZXKUFKUGXGGR-BTZNOAQDSA-N 0 0 450.973 4.741 50 30 JJEARN CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)NC2CCCCC2)cc1 ZINC000008951457 554834394 /nfs/dbraw/zinc/83/43/94/554834394.db2.gz WNPZIBPXNGVTGM-RSZPVBOMSA-N 0 0 452.671 4.914 50 30 JJEARN CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000008980293 554846584 /nfs/dbraw/zinc/84/65/84/554846584.db2.gz DJRQNQKRIGYSEI-JOCHJYFZSA-N 0 0 457.578 4.543 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000008981645 554847083 /nfs/dbraw/zinc/84/70/83/554847083.db2.gz KGQHLKDVSVYGMU-SFHVURJKSA-N 0 0 456.545 4.709 50 30 JJEARN O=C1c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2O/C1=C\c1ccc(Br)cc1 ZINC000008992185 554853082 /nfs/dbraw/zinc/85/30/82/554853082.db2.gz XJFDWXPRMJICFC-JAIQZWGSSA-N 0 0 475.291 4.972 50 30 JJEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2n[nH]c(Cc3cccs3)n2)c1C#N ZINC000009053910 554873427 /nfs/dbraw/zinc/87/34/27/554873427.db2.gz AMZNGPVHXXEQHQ-UHFFFAOYSA-N 0 0 480.594 4.665 50 30 JJEARN Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1-c1ccccc1 ZINC000009056145 554874020 /nfs/dbraw/zinc/87/40/20/554874020.db2.gz HMYZIPWXIGBTFM-UHFFFAOYSA-N 0 0 461.572 4.988 50 30 JJEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C(C)(C)C)cc1 ZINC000009158726 554948286 /nfs/dbraw/zinc/94/82/86/554948286.db2.gz BXARDFDTTVHEQX-QFMPWRQOSA-N 0 0 467.573 4.668 50 30 JJEARN CCCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccn2)c2ccccc2S1(=O)=O ZINC000009206663 554975869 /nfs/dbraw/zinc/97/58/69/554975869.db2.gz UAFZFNSKROROPC-UHFFFAOYSA-N 0 0 476.554 4.685 50 30 JJEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C(C)(C)C)cc1 ZINC000009222977 554992959 /nfs/dbraw/zinc/99/29/59/554992959.db2.gz YZCOJIPCDVSXCN-QFMPWRQOSA-N 0 0 467.573 4.750 50 30 JJEARN COc1cc(C(=O)N[C@H](C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)C(C)C)cc(OC)c1OC ZINC000009283049 555053594 /nfs/dbraw/zinc/05/35/94/555053594.db2.gz WRAITPWYBJTZQA-VWLOTQADSA-N 0 0 488.540 4.611 50 30 JJEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 ZINC000009373207 555134648 /nfs/dbraw/zinc/13/46/48/555134648.db2.gz SNTLBCMMCYQTIB-UHFFFAOYSA-N 0 0 462.516 4.506 50 30 JJEARN Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)n1C ZINC000009429103 555195454 /nfs/dbraw/zinc/19/54/54/555195454.db2.gz UGLWYLTYGJEXDI-UHFFFAOYSA-N 0 0 464.526 4.533 50 30 JJEARN CCCCS(=O)(=O)C[C@H](O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N ZINC000009434019 555204642 /nfs/dbraw/zinc/20/46/42/555204642.db2.gz VOAMADMXWIFILG-OAQYLSRUSA-N 0 0 496.654 4.964 50 30 JJEARN CN(C(=O)c1ccccc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2)c1ccccc1 ZINC000009466602 555242617 /nfs/dbraw/zinc/24/26/17/555242617.db2.gz DUYSAMHJZASPTF-UHFFFAOYSA-N 0 0 473.554 4.571 50 30 JJEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1nccnc1-c1nc3ccccc3s1)CCCCC2 ZINC000009468171 555247266 /nfs/dbraw/zinc/24/72/66/555247266.db2.gz MIGPXXUGKCMPLO-UHFFFAOYSA-N 0 0 489.582 4.751 50 30 JJEARN COc1cc(Cl)ccc1NC(=O)COc1ccccc1C(=O)OCc1cn2ccccc2c1C#N ZINC000009513505 555303763 /nfs/dbraw/zinc/30/37/63/555303763.db2.gz XHNBAHLJRBCKFL-UHFFFAOYSA-N 0 0 489.915 4.847 50 30 JJEARN N#Cc1ccc(NC(=O)Cn2c(CN3CCCCC3)nc3scc(-c4cccs4)c3c2=O)cc1 ZINC000009531261 555326112 /nfs/dbraw/zinc/32/61/12/555326112.db2.gz PDXTYYMSFAQGJI-UHFFFAOYSA-N 0 0 489.626 4.683 50 30 JJEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccc1OC ZINC000013141121 555338007 /nfs/dbraw/zinc/33/80/07/555338007.db2.gz UZOGAPAPMRLJII-UHFFFAOYSA-N 0 0 467.620 4.906 50 30 JJEARN N#CCCn1c2ccccc2nc1SCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000009634755 555340511 /nfs/dbraw/zinc/34/05/11/555340511.db2.gz WXRIJYNOVDIJCA-HXUWFJFHSA-N 0 0 462.575 4.567 50 30 JJEARN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O ZINC000009560050 555355990 /nfs/dbraw/zinc/35/59/90/555355990.db2.gz DBMAUUHZIIONQK-RHSMWYFYSA-N 0 0 486.362 4.566 50 30 JJEARN CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)Nc3cccc(C#N)c3)c3ccccc3C(=O)N1CC2 ZINC000009560513 555357327 /nfs/dbraw/zinc/35/73/27/555357327.db2.gz POQYNBLALMEOAA-KAYWLYCHSA-N 0 0 481.552 4.831 50 30 JJEARN N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F)c1ccc(F)cc1 ZINC000009661958 555366762 /nfs/dbraw/zinc/36/67/62/555366762.db2.gz ZEKYNODJHSRYLS-UHFFFAOYSA-N 0 0 476.508 4.703 50 30 JJEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2ncnc3sccc32)c1C#N ZINC000009575961 555372362 /nfs/dbraw/zinc/37/23/62/555372362.db2.gz GIBZPPDNQURGFF-UHFFFAOYSA-N 0 0 451.552 4.900 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C(C)C)c1 ZINC000009664972 555374886 /nfs/dbraw/zinc/37/48/86/555374886.db2.gz 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JJEARN Cc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)c2c1 ZINC000009612521 555445873 /nfs/dbraw/zinc/44/58/73/555445873.db2.gz RKBBJTGEYSQOTO-UHFFFAOYSA-N 0 0 466.453 4.786 50 30 JJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)sc2C1 ZINC000009781692 555502058 /nfs/dbraw/zinc/50/20/58/555502058.db2.gz XUOHMOJQNJOAFK-IKGGRYGDSA-N 0 0 471.648 4.663 50 30 JJEARN Cc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)C[C@@H](c3ccccc3)CC4)C2=O)cc1 ZINC000009782861 555504026 /nfs/dbraw/zinc/50/40/26/555504026.db2.gz JRRBDYSMVCIOBS-YADARESESA-N 0 0 453.567 4.958 50 30 JJEARN COc1cc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(Cl)cc3)c2C#N)cc(OC)c1OC ZINC000019832300 555506056 /nfs/dbraw/zinc/50/60/56/555506056.db2.gz KNJGELRGVVPKEE-UHFFFAOYSA-N 0 0 494.960 4.728 50 30 JJEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2OC(C)C)cc(OC)c1OC ZINC000013568591 555506452 /nfs/dbraw/zinc/50/64/52/555506452.db2.gz RLBGIFRQQGSNRV-VQIMIIECSA-N 0 0 465.546 4.504 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000013570304 555508379 /nfs/dbraw/zinc/50/83/79/555508379.db2.gz MEFOMXNKVRMVGR-QHCPKHFHSA-N 0 0 460.486 4.648 50 30 JJEARN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000013570601 555508846 /nfs/dbraw/zinc/50/88/46/555508846.db2.gz XUOCSQCGZNHWAW-JOCHJYFZSA-N 0 0 497.334 4.938 50 30 JJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019848694 555510627 /nfs/dbraw/zinc/51/06/27/555510627.db2.gz XOMABELEHUXGOM-VWLOTQADSA-N 0 0 475.541 4.642 50 30 JJEARN O=C(C=Cc1cccs1)c1ccc(NC(=O)CCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000013574996 555513718 /nfs/dbraw/zinc/51/37/18/555513718.db2.gz GNBFNMYQNFWTEM-ZHACJKMWSA-N 0 0 492.509 4.697 50 30 JJEARN O=C(C=Cc1cccs1)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013575013 555513766 /nfs/dbraw/zinc/51/37/66/555513766.db2.gz NGTMNBKRXBKVJM-VAWYXSNFSA-N 0 0 492.509 4.697 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Br)cc1 ZINC000019867116 555521432 /nfs/dbraw/zinc/52/14/32/555521432.db2.gz VRJAHTKDAAZNJA-VGSWGCGISA-N 0 0 452.348 4.984 50 30 JJEARN CCOC(=O)c1noc(C)c1CSc1nc(C(F)(F)F)cc(-c2cn(CC)nc2C)c1C#N ZINC000013641010 555547300 /nfs/dbraw/zinc/54/73/00/555547300.db2.gz UEMMDCHGHYTCOF-UHFFFAOYSA-N 0 0 479.484 4.929 50 30 JJEARN O=C1c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2O/C1=C\c1cccc(F)c1 ZINC000013656049 555555239 /nfs/dbraw/zinc/55/52/39/555555239.db2.gz DSSOYUWXWFUHBR-JAIQZWGSSA-N 0 0 475.291 4.972 50 30 JJEARN COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O ZINC000019955306 555570578 /nfs/dbraw/zinc/57/05/78/555570578.db2.gz AYECKASKOORBSA-YYULODDRSA-N 0 0 495.597 4.546 50 30 JJEARN C=C(Br)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 ZINC000020057455 555620356 /nfs/dbraw/zinc/62/03/56/555620356.db2.gz MROHSRDIHHUKLQ-UHFFFAOYSA-N 0 0 477.453 4.956 50 30 JJEARN CC(C)CN1C(=O)[C@@](NC(=O)CCC2CCCCC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000020069722 555626593 /nfs/dbraw/zinc/62/65/93/555626593.db2.gz ULPAJXHPKANXIV-HSZRJFAPSA-N 0 0 456.549 4.906 50 30 JJEARN CCOc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000020092236 555631892 /nfs/dbraw/zinc/63/18/92/555631892.db2.gz HIFZMKYFAVOEAX-QFIPXVFZSA-N 0 0 477.546 4.899 50 30 JJEARN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OCC)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000013880778 555639072 /nfs/dbraw/zinc/63/90/72/555639072.db2.gz QGIXSCQNFKQLPQ-HMAPJEAMSA-N 0 0 481.570 4.911 50 30 JJEARN CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(I)c1OCC ZINC000013896446 555643707 /nfs/dbraw/zinc/64/37/07/555643707.db2.gz YLQOMSTUJCHKDQ-ATVHPVEESA-N 0 0 494.354 4.980 50 30 JJEARN C=CCOc1c(Cl)cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(C)c2)cc1OC ZINC000013914134 555646106 /nfs/dbraw/zinc/64/61/06/555646106.db2.gz AZJQZAXSFUYOFZ-FQEVSTJZSA-N 0 0 457.983 4.653 50 30 JJEARN O=C(COc1ccc(Br)cc1/C=C1\C(=O)ON=C1c1ccccc1)Nc1ccccc1 ZINC000013915175 555647022 /nfs/dbraw/zinc/64/70/22/555647022.db2.gz HGMDCDWRNQXTQP-ZHZULCJRSA-N 0 0 477.314 4.811 50 30 JJEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O ZINC000013940961 555652160 /nfs/dbraw/zinc/65/21/60/555652160.db2.gz BEQQSKJCJFDMOE-DKIOLRDMSA-N 0 0 456.926 4.675 50 30 JJEARN CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)OC)c(Cl)c3)S2)cc1 ZINC000014008686 555668936 /nfs/dbraw/zinc/66/89/36/555668936.db2.gz NWKZXULYEFCMRZ-LICLKQGHSA-N 0 0 481.357 4.836 50 30 JJEARN COc1ccc([C@H]2CCCN2CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)c(OC)c1 ZINC000014076087 555680210 /nfs/dbraw/zinc/68/02/10/555680210.db2.gz RBLANAABPBURKM-HSZRJFAPSA-N 0 0 450.583 4.885 50 30 JJEARN CC(C)c1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020171550 555680900 /nfs/dbraw/zinc/68/09/00/555680900.db2.gz CIJLTCLEGHMSKC-PSEMEYMGSA-N 0 0 474.601 4.510 50 30 JJEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c1C#N ZINC000010723578 555736282 /nfs/dbraw/zinc/73/62/82/555736282.db2.gz WCBZQGWNISSHRC-UHFFFAOYSA-N 0 0 496.567 4.742 50 30 JJEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1cccc(Cl)c1 ZINC000020309119 555765652 /nfs/dbraw/zinc/76/56/52/555765652.db2.gz HHCUJNBRZDYWRR-QFIPXVFZSA-N 0 0 464.949 4.729 50 30 JJEARN Cc1sc2nc(CSc3ccc(Br)cc3)nc(-n3cnc(C#N)n3)c2c1C ZINC000014272109 555768830 /nfs/dbraw/zinc/76/88/30/555768830.db2.gz XLUJHYSRUKFTDB-UHFFFAOYSA-N 0 0 457.382 4.815 50 30 JJEARN CN(CCCc1[nH]nc(N)c1C#N)c1nc(-c2ccccn2)nc2sc(-c3ccccc3)cc21 ZINC000015113727 555878601 /nfs/dbraw/zinc/87/86/01/555878601.db2.gz APMIYACYJSHZRO-UHFFFAOYSA-N 0 0 466.574 4.666 50 30 JJEARN COc1cc(CN(C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)ccc1OC(F)F ZINC000015143951 555880371 /nfs/dbraw/zinc/88/03/71/555880371.db2.gz JZKRRXQDSWAVCE-UHFFFAOYSA-N 0 0 482.531 4.705 50 30 JJEARN CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1OCC ZINC000022240902 555895520 /nfs/dbraw/zinc/89/55/20/555895520.db2.gz HBYBTWJTZMRULY-UHFFFAOYSA-N 0 0 486.569 4.905 50 30 JJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)sc2C1 ZINC000012140067 555916752 /nfs/dbraw/zinc/91/67/52/555916752.db2.gz MYTDNQWBOWKTIU-CVEARBPZSA-N 0 0 457.621 4.560 50 30 JJEARN CCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(-c4ccccc4C#N)cc3)co2)CC1 ZINC000022664973 555941459 /nfs/dbraw/zinc/94/14/59/555941459.db2.gz WAIKLOBUWGMAFV-UHFFFAOYSA-N 0 0 499.611 4.982 50 30 JJEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCc1ccccc1Cl ZINC000012421072 555978207 /nfs/dbraw/zinc/97/82/07/555978207.db2.gz LYISBEFZOWNJDV-UHFFFAOYSA-N 0 0 456.955 4.653 50 30 JJEARN CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2C#N)cc1 ZINC000012421209 555978471 /nfs/dbraw/zinc/97/84/71/555978471.db2.gz YWMKQSVHPCUZTD-UHFFFAOYSA-N 0 0 466.563 4.920 50 30 JJEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1NCc1ccc(F)cc1 ZINC000012421294 555978905 /nfs/dbraw/zinc/97/89/05/555978905.db2.gz PPDCRAHVMGUCKF-UHFFFAOYSA-N 0 0 488.544 4.711 50 30 JJEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)c2ccc3nc(CC)c(CC)nc3c2)nc1C ZINC000022972680 555994463 /nfs/dbraw/zinc/99/44/63/555994463.db2.gz HXMLEMPRZLEXEP-UHFFFAOYSA-N 0 0 465.608 4.505 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2[C@@H]2CCCC[C@@H]2C)cc1 ZINC000012539309 556012432 /nfs/dbraw/zinc/01/24/32/556012432.db2.gz PEOLQSXHZXHREB-WPSZSDGUSA-N 0 0 455.628 4.851 50 30 JJEARN C=CCc1ccccc1OC[C@H](O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1 ZINC000012550717 556032132 /nfs/dbraw/zinc/03/21/32/556032132.db2.gz YBHNDXAMSPSSRB-QFIPXVFZSA-N 0 0 474.586 4.598 50 30 JJEARN N#CCCn1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)c(-c2ccccc2)n1 ZINC000012555558 556040974 /nfs/dbraw/zinc/04/09/74/556040974.db2.gz ONZQRFWKOAQSTL-AREMUKBSSA-N 0 0 463.497 4.964 50 30 JJEARN N#CCCCN1CCN(C(=O)c2ccc(-c3cc(-c4cccc(C(F)(F)F)c4)n[nH]3)cc2)CC1 ZINC000023426173 556053573 /nfs/dbraw/zinc/05/35/73/556053573.db2.gz KBFVGCSCDIQTBC-UHFFFAOYSA-N 0 0 467.495 4.824 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2noc(-c3ccc(F)cc3)n2)c1 ZINC000012775382 556111176 /nfs/dbraw/zinc/11/11/76/556111176.db2.gz QCWPSDOBJFNZIT-UHFFFAOYSA-N 0 0 493.516 4.614 50 30 JJEARN CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCCC(C#N)(c1ccccc1)c1ccccc1 ZINC000012813670 556115273 /nfs/dbraw/zinc/11/52/73/556115273.db2.gz JMOCDKCJEQALGC-RUZDIDTESA-N 0 0 472.610 4.981 50 30 JJEARN N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2Oc2ccccc2Cl)cc1 ZINC000024401287 556130916 /nfs/dbraw/zinc/13/09/16/556130916.db2.gz NOXSMJGYXUSFLR-UHFFFAOYSA-N 0 0 455.923 4.577 50 30 JJEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(F)cc2)c1 ZINC000016640543 556149723 /nfs/dbraw/zinc/14/97/23/556149723.db2.gz ZCKPCSCUXZQJTO-UHFFFAOYSA-N 0 0 488.968 4.799 50 30 JJEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)c1C#N ZINC000012937978 556152366 /nfs/dbraw/zinc/15/23/66/556152366.db2.gz NWVSVVVPNNIVSP-HSZRJFAPSA-N 0 0 499.011 4.681 50 30 JJEARN COc1cc(-c2nc3n(n2)[C@H](c2ccc(Cl)cc2)C2C(=O)CCCC2=N3)cc(OC)c1OC ZINC000016943762 556181877 /nfs/dbraw/zinc/18/18/77/556181877.db2.gz IXUSATJBEYRJGM-OAQYLSRUSA-N 0 0 466.925 4.646 50 30 JJEARN CCCCc1ccc2[nH]c(C)c(CCNC(c3ccc(F)cc3)=C3C(=O)N(C)C(=O)N(C)C3=O)c2c1 ZINC000016957056 556187975 /nfs/dbraw/zinc/18/79/75/556187975.db2.gz WKOILIBLICJQNZ-JVCXMKTPSA-N 0 0 490.579 4.656 50 30 JJEARN CCOC(=O)c1cc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)n(-c2ccccc2F)n1 ZINC000025149389 556189297 /nfs/dbraw/zinc/18/92/97/556189297.db2.gz HONVHMJBVKDUFU-UHFFFAOYSA-N 0 0 454.461 4.979 50 30 JJEARN COc1cccc([C@@H]2c3c(=O)[nH]c(SCc4ccc([N+](=O)[O-])cc4)nc3NC3=C2C(=O)CCC3)c1 ZINC000016960302 556190454 /nfs/dbraw/zinc/19/04/54/556190454.db2.gz YWDSYVLBHGPTNP-FQEVSTJZSA-N 0 0 490.541 4.956 50 30 JJEARN N#Cc1ccnc(N2CCN(C(=O)c3cc(-c4ccc(Br)cc4)nc4ccccc43)CC2)c1 ZINC000012999586 556192231 /nfs/dbraw/zinc/19/22/31/556192231.db2.gz BJHJWHVYRNNDTF-UHFFFAOYSA-N 0 0 498.384 4.893 50 30 JJEARN COc1cc(C#N)ccc1OCC(=O)N(C)Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000013000935 556193755 /nfs/dbraw/zinc/19/37/55/556193755.db2.gz FWTCSEAQXFNRRD-UHFFFAOYSA-N 0 0 455.308 4.627 50 30 JJEARN C=CCNC(=O)[C@@H](C)Sc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1 ZINC000016995906 556198985 /nfs/dbraw/zinc/19/89/85/556198985.db2.gz FRLUZXWGLDWDQN-QGZVFWFLSA-N 0 0 461.612 4.956 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000017044979 556210748 /nfs/dbraw/zinc/21/07/48/556210748.db2.gz BLHDCBGYGHBCIM-RUZDIDTESA-N 0 0 488.540 4.666 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000017137842 556224120 /nfs/dbraw/zinc/22/41/20/556224120.db2.gz HLZCWSJKQXBUKX-RUZDIDTESA-N 0 0 497.588 4.662 50 30 JJEARN N#Cc1ccc(CN2CCCN(C(=O)c3cnn(-c4cccc(Cl)c4)c3C(F)(F)F)CC2)cc1 ZINC000025621185 556228122 /nfs/dbraw/zinc/22/81/22/556228122.db2.gz NXBVNAZADHZGNF-UHFFFAOYSA-N 0 0 487.913 4.764 50 30 JJEARN C=CCn1c(Cc2csc(NC(=O)c3ccc(N4CCC[C@H](C)C4)c([N+](=O)[O-])c3)n2)n[nH]c1=S ZINC000025681920 556229581 /nfs/dbraw/zinc/22/95/81/556229581.db2.gz TVZZBKBARHJZRV-AWEZNQCLSA-N 0 0 499.622 4.571 50 30 JJEARN COc1ccc(COC(=O)N[C@H](C#N)Cc2ccc(OC(=O)OCc3ccc(OC)cc3)cc2)cc1 ZINC000025782001 556234419 /nfs/dbraw/zinc/23/44/19/556234419.db2.gz IEWDJSXKLMDHDC-QFIPXVFZSA-N 0 0 490.512 4.780 50 30 JJEARN COc1ccc(CN2CCN(c3c4c(c(C#N)c5nc6ccccc6n53)CCCC4)CC2)cc1F ZINC000025783661 556235322 /nfs/dbraw/zinc/23/53/22/556235322.db2.gz DJCSWYDIYNQWHI-UHFFFAOYSA-N 0 0 469.564 4.708 50 30 JJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)cc3)sc2C1 ZINC000017246169 556246549 /nfs/dbraw/zinc/24/65/49/556246549.db2.gz XUOHMOJQNJOAFK-ZACQAIPSSA-N 0 0 471.648 4.663 50 30 JJEARN CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 ZINC000013043472 556249800 /nfs/dbraw/zinc/24/98/00/556249800.db2.gz TYNNRICQVHETRS-NJOUBZMOSA-N 0 0 457.964 4.569 50 30 JJEARN C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCCC)cc4)nn3c2=O)cc1OCC ZINC000027022617 556271379 /nfs/dbraw/zinc/27/13/79/556271379.db2.gz AFBSFWKCLQQDSC-QJOMJCCJSA-N 0 0 477.586 4.508 50 30 JJEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000027023767 556271641 /nfs/dbraw/zinc/27/16/41/556271641.db2.gz GCKWLCRZCHKBDI-UHFFFAOYSA-N 0 0 464.474 4.548 50 30 JJEARN CCc1ccc(S(=O)(=O)/N=C2\C=C/C(=N\S(=O)(=O)c3ccc(CC)cc3)c3ccccc32)cc1 ZINC000017970072 556273587 /nfs/dbraw/zinc/27/35/87/556273587.db2.gz GXDNEDOQHJFJFF-NBHCHVEOSA-N 0 0 492.622 4.737 50 30 JJEARN Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000018008608 556275745 /nfs/dbraw/zinc/27/57/45/556275745.db2.gz RGHRGTBKBUTSJT-VXNXHJTFSA-N 0 0 469.566 4.858 50 30 JJEARN N=C(NN=Cc1c(O)ccc2ccccc21)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000018010300 556276219 /nfs/dbraw/zinc/27/62/19/556276219.db2.gz VDVZHJWKWWVVPB-PBWVZGNXSA-N 0 0 487.368 4.776 50 30 JJEARN CCOc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)N(C(C)C)C(C)C ZINC000013095624 556287986 /nfs/dbraw/zinc/28/79/86/556287986.db2.gz BAGKVIYLYLOTRY-NTUHNPAUSA-N 0 0 454.523 4.914 50 30 JJEARN N#Cc1c(N)nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c1-c1cccs1 ZINC000018115631 556289547 /nfs/dbraw/zinc/28/95/47/556289547.db2.gz NOPMNPIDBMIIDJ-UHFFFAOYSA-N 0 0 455.362 4.873 50 30 JJEARN CC(=O)N(c1ccc(C(C)C)c(C)c1)C1=C(N2C[C@@H](C)O[C@@H](C)C2)C(=O)c2ccccc2C1=O ZINC000018120834 556290273 /nfs/dbraw/zinc/29/02/73/556290273.db2.gz VQRYVBFIOLMVIE-KDURUIRLSA-N 0 0 460.574 4.871 50 30 JJEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(-c2nc3ccccc3s2)s1 ZINC000013098221 556296816 /nfs/dbraw/zinc/29/68/16/556296816.db2.gz QKLKDGDTQWMSLO-UHFFFAOYSA-N 0 0 482.612 4.748 50 30 JJEARN N#Cc1c2c(sc1NC(=O)C13C[C@H]4C[C@@H](C1)CC(n1cnc(Br)n1)(C4)C3)CCCC2 ZINC000018166215 556297272 /nfs/dbraw/zinc/29/72/72/556297272.db2.gz HHFRNGOVMFAGGZ-NAZSJPOASA-N 0 0 486.439 4.787 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@@H]3c2cccnc2)cc1 ZINC000018166268 556297341 /nfs/dbraw/zinc/29/73/41/556297341.db2.gz SASOUOOLVZRWAZ-ZBLYBZFDSA-N 0 0 480.568 4.794 50 30 JJEARN CCOc1c(Br)cc(Br)cc1CN=Nc1nc(C)cc(COC)c1C#N ZINC000018192569 556301273 /nfs/dbraw/zinc/30/12/73/556301273.db2.gz ABXTUOTWNKVJEH-LSFURLLWSA-N 0 0 482.176 4.778 50 30 JJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(C)c(Cl)c1 ZINC000018194369 556302020 /nfs/dbraw/zinc/30/20/20/556302020.db2.gz YIBQSZQKUPNFJP-GLEDVZQVSA-N 0 0 458.927 4.703 50 30 JJEARN COc1cc(OC)c([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000018195817 556302703 /nfs/dbraw/zinc/30/27/03/556302703.db2.gz HTQQOPDYCINPMV-JOCHJYFZSA-N 0 0 475.545 4.804 50 30 JJEARN O=c1[nH][nH]c2c1[C@@H](c1cc(Br)ccc1O)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018196323 556303021 /nfs/dbraw/zinc/30/30/21/556303021.db2.gz RHQKKUWKAAHEOV-ABKXIKBNSA-N 0 0 458.337 4.603 50 30 JJEARN O=c1[nH][nH]c2c1[C@H](c1cc(Br)ccc1O)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018196321 556303129 /nfs/dbraw/zinc/30/31/29/556303129.db2.gz RHQKKUWKAAHEOV-JDNHERCYSA-N 0 0 458.337 4.603 50 30 JJEARN CN(CC(=O)NC1(C#N)CCCC1)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1 ZINC000013108458 556305884 /nfs/dbraw/zinc/30/58/84/556305884.db2.gz WORULNJAUJTAGL-UHFFFAOYSA-N 0 0 461.997 4.636 50 30 JJEARN O=C1C[C@@H](c2ccco2)CC2=Nc3nc(SCc4cccnc4)nn3[C@H](c3ccccc3)C12 ZINC000018200021 556307631 /nfs/dbraw/zinc/30/76/31/556307631.db2.gz GEVIVEOXHYOACX-FDDCHVKYSA-N 0 0 455.543 4.974 50 30 JJEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccnc4)c3C)C(=O)N2C)cc1 ZINC000013111165 556312069 /nfs/dbraw/zinc/31/20/69/556312069.db2.gz WKTPHHXYVSTBIA-ZQQCWGMFSA-N 0 0 460.559 4.900 50 30 JJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c(OC)c1 ZINC000028052659 556314996 /nfs/dbraw/zinc/31/49/96/556314996.db2.gz IPVXRXHUGNMOHC-LMKMVOKYSA-N 0 0 476.529 4.976 50 30 JJEARN COC(=O)c1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000028052714 556315420 /nfs/dbraw/zinc/31/54/20/556315420.db2.gz FCHSTBVBFWFNEX-HOYKHHGWSA-N 0 0 474.513 4.745 50 30 JJEARN Cc1occc1-c1nnc(SCc2nc3scc(-c4ccccc4)c3c(=O)n2CC#N)n1C ZINC000013116947 556324921 /nfs/dbraw/zinc/32/49/21/556324921.db2.gz BJIGOMMTVYKISY-UHFFFAOYSA-N 0 0 474.571 4.638 50 30 JJEARN COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O ZINC000019536340 556353435 /nfs/dbraw/zinc/35/34/35/556353435.db2.gz KEBUZUGVUCPRMP-QFIPXVFZSA-N 0 0 498.373 4.875 50 30 JJEARN COc1ccc(Nc2nc(N=NCc3ccc([N+](=O)[O-])cc3)nc(Nc3ccccc3)n2)cc1 ZINC000030072259 556363407 /nfs/dbraw/zinc/36/34/07/556363407.db2.gz AHWYJJHTMGJFPG-IWIPYMOSSA-N 0 0 456.466 4.722 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)n2C2CCCCC2)cc1 ZINC000013134595 556364020 /nfs/dbraw/zinc/36/40/20/556364020.db2.gz UWAZNUUZDHSLMR-UHFFFAOYSA-N 0 0 492.561 4.970 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(O)c(OC)c2)cc1 ZINC000019762137 556367130 /nfs/dbraw/zinc/36/71/30/556367130.db2.gz QANKMRIGTNHLCT-NIYFSFCBSA-N 0 0 477.557 4.723 50 30 JJEARN COC(=O)c1cccc(C#Cc2cccc(NCC(=O)Nc3ccc(OC(F)F)cc3)c2)c1 ZINC000030588168 556368246 /nfs/dbraw/zinc/36/82/46/556368246.db2.gz SAVFDPQFAFVXMD-UHFFFAOYSA-N 0 0 450.441 4.525 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000019771091 556368492 /nfs/dbraw/zinc/36/84/92/556368492.db2.gz DWXRCRJSKZWDSK-UPCLLVRISA-N 0 0 467.949 4.892 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000019798480 556375956 /nfs/dbraw/zinc/37/59/56/556375956.db2.gz UNFPRBDIAYBGBR-VUMVONDWSA-N 0 0 494.569 4.740 50 30 JJEARN O=C1Nc2ccc(Br)cc2/C1=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019805803 556379513 /nfs/dbraw/zinc/37/95/13/556379513.db2.gz IDSJELNTQWGFEM-UHFFFAOYSA-N 0 0 475.390 4.513 50 30 JJEARN C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4cccc(Br)c4)n3)cc21 ZINC000019820187 556389157 /nfs/dbraw/zinc/38/91/57/556389157.db2.gz ACFMOIJKXJWFRX-UHFFFAOYSA-N 0 0 470.348 4.736 50 30 JJEARN CC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])[NH+]1CCN(c2cc(C)c3ccccc3n2)CC1 ZINC000031807302 556405119 /nfs/dbraw/zinc/40/51/19/556405119.db2.gz YSRZOCOVWFNKJA-RUZDIDTESA-N 0 0 457.534 4.580 50 30 JJEARN COc1cc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000032655181 556466190 /nfs/dbraw/zinc/46/61/90/556466190.db2.gz QEHBLUMPJOVLTJ-NRFANRHFSA-N 0 0 489.597 4.977 50 30 JJEARN Cc1ccc(NS(=O)(=O)c2ccc(N(C)Cc3cccc(C#N)c3)c([N+](=O)[O-])c2)c(C)c1 ZINC000032809527 556499392 /nfs/dbraw/zinc/49/93/92/556499392.db2.gz XCCATJIXDZOTKK-UHFFFAOYSA-N 0 0 450.520 4.521 50 30 JJEARN C=CCOC(=O)C1C(C)=Nc2sc(C(=O)c3ccccc3)c(N)c2[C@H]1c1ccc(O)c(OC)c1 ZINC000032929427 556545927 /nfs/dbraw/zinc/54/59/27/556545927.db2.gz XIDCQKUJZGKDRB-FQEVSTJZSA-N 0 0 476.554 4.836 50 30 JJEARN COc1ccccc1NC(=NC(=O)c1cccc(N(C)C)c1)NCCc1c[nH]c2ccccc12 ZINC000032943045 556553294 /nfs/dbraw/zinc/55/32/94/556553294.db2.gz YRKLNFJOGWMWQJ-UHFFFAOYSA-N 0 0 455.562 4.683 50 30 JJEARN COc1cc(OC)cc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(F)cc2)c1 ZINC000032943078 556553552 /nfs/dbraw/zinc/55/35/52/556553552.db2.gz ZJGNGQWWSBMOEM-UHFFFAOYSA-N 0 0 460.509 4.765 50 30 JJEARN COc1ccccc1NC(=NC(=O)c1cccc(NC(C)=O)c1)NCCc1c[nH]c2ccccc12 ZINC000032943195 556553914 /nfs/dbraw/zinc/55/39/14/556553914.db2.gz WAKDMVBXGLAMCW-UHFFFAOYSA-N 0 0 469.545 4.576 50 30 biogenic JJEARN COc1cc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(F)c2)cc(OC)c1OC ZINC000032943465 556555355 /nfs/dbraw/zinc/55/53/55/556555355.db2.gz KZMNRSJSCZCVKE-UHFFFAOYSA-N 0 0 490.535 4.773 50 30 JJEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1 ZINC000032943492 556555459 /nfs/dbraw/zinc/55/54/59/556555459.db2.gz WQCKPAHIQKQLJJ-UHFFFAOYSA-N 0 0 458.493 4.519 50 30 JJEARN COc1ccccc1NC(=NC(=O)c1cccc(C)c1)N1CCN(Cc2cccc(F)c2)CC1 ZINC000032946199 556560850 /nfs/dbraw/zinc/56/08/50/556560850.db2.gz MUJKSXPWXLTCCV-UHFFFAOYSA-N 0 0 460.553 4.569 50 30 JJEARN COc1ccccc1N1CCN(C(=NC(=O)c2ccc(C)c(F)c2)Nc2cccc(C)c2)CC1 ZINC000032946397 556561298 /nfs/dbraw/zinc/56/12/98/556561298.db2.gz XFSIMFJCDRKHCQ-UHFFFAOYSA-N 0 0 460.553 4.882 50 30 JJEARN CCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O ZINC000008612285 562947924 /nfs/dbraw/zinc/94/79/24/562947924.db2.gz MWVDXSSHTLJNSL-UHFFFAOYSA-N 0 0 465.502 4.649 50 30 aggregator JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000008441455 569590377 /nfs/dbraw/zinc/59/03/77/569590377.db2.gz SGCUAWMMHUEDKY-QOKIKDITSA-N 0 0 477.557 4.556 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000008441462 569590419 /nfs/dbraw/zinc/59/04/19/569590419.db2.gz SGCUAWMMHUEDKY-CBCWYDDASA-N 0 0 477.557 4.556 50 30 JJEARN Cc1ccc(C(=O)NC(C(=O)N2CCCCC2)=C(Nc2ccccc2)Nc2ccccc2)cc1 ZINC000055103786 569590870 /nfs/dbraw/zinc/59/08/70/569590870.db2.gz VHKJWJBWJWADMV-RUZDIDTESA-N 0 0 454.574 4.948 50 30 JJEARN Oc1cc(Br)ccc1CN=Nc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1 ZINC000008453804 569591348 /nfs/dbraw/zinc/59/13/48/569591348.db2.gz PHNNLWZGZPJOOC-LFVJCYFKSA-N 0 0 488.434 4.547 50 30 JJEARN C#CCOc1c(Cl)cc(/C=C2/S/C(=N\c3cccc(C(=O)OC(C)C)c3)NC2=O)cc1OC ZINC000008461783 569591851 /nfs/dbraw/zinc/59/18/51/569591851.db2.gz YJHBKHDDZFGGNP-UDWIEESQSA-N 0 0 484.961 4.817 50 30 JJEARN C=CCn1c(=S)n(CN2CCN(c3ccccn3)CC2)nc1-c1ccc(Cl)cc1Cl ZINC000008691848 569592920 /nfs/dbraw/zinc/59/29/20/569592920.db2.gz LYNJOFBVSGABEL-UHFFFAOYSA-N 0 0 461.422 4.749 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cccc(Cl)c2C)c1C ZINC000032971578 569603797 /nfs/dbraw/zinc/60/37/97/569603797.db2.gz WPMIRBXTBAQLRS-UHFFFAOYSA-N 0 0 467.017 4.946 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2ccc(C)cc2C)c1C ZINC000032971724 569603943 /nfs/dbraw/zinc/60/39/43/569603943.db2.gz GKSUERZYHQCNGB-UHFFFAOYSA-N 0 0 463.582 4.552 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(F)c2)Nc2ccc(Br)cc2)c1C ZINC000032972082 569604014 /nfs/dbraw/zinc/60/40/14/569604014.db2.gz RXTDXLYYCNJCKB-UHFFFAOYSA-N 0 0 472.362 4.820 50 30 JJEARN CCOC(=O)c1ccc(NC(=NC(=O)c2cc(C)cc(C)c2)NCc2c(C)nn(CC)c2C)cc1 ZINC000032972029 569604060 /nfs/dbraw/zinc/60/40/60/569604060.db2.gz FGSGKZIUGJUOAP-UHFFFAOYSA-N 0 0 475.593 4.711 50 30 JJEARN CCc1ccccc1NC(=NC(=O)c1cc(OC)c(OC)c(OC)c1)NCc1c(C)nn(CC)c1C ZINC000032972238 569604159 /nfs/dbraw/zinc/60/41/59/569604159.db2.gz YCQRMINZDRONQP-UHFFFAOYSA-N 0 0 493.608 4.506 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(F)cc2)Nc2cccc(Br)c2)c(C)n1 ZINC000032973110 569604612 /nfs/dbraw/zinc/60/46/12/569604612.db2.gz MZZMSJYBSIKTRD-UHFFFAOYSA-N 0 0 472.362 4.901 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(F)cc2)Nc2cccc(Br)c2)c1C ZINC000032973470 569604975 /nfs/dbraw/zinc/60/49/75/569604975.db2.gz ULWUEVPBPMSGBR-UHFFFAOYSA-N 0 0 486.389 4.862 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(F)c(F)c1)Nc1ccc(C(C)C)cc1 ZINC000032973613 569605106 /nfs/dbraw/zinc/60/51/06/569605106.db2.gz GMQPAWSAVZQDLG-UHFFFAOYSA-N 0 0 453.537 4.879 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Cl)c1)Nc1ccc(Br)cc1 ZINC000032973529 569605118 /nfs/dbraw/zinc/60/51/18/569605118.db2.gz ZICCVVGTGPTXFZ-UHFFFAOYSA-N 0 0 488.817 4.893 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(C)c1)Nc1cccc(Br)c1 ZINC000032973850 569605133 /nfs/dbraw/zinc/60/51/33/569605133.db2.gz LMRBOHLDOZARSC-UHFFFAOYSA-N 0 0 468.399 4.548 50 30 JJEARN CCOc1ccc(C(=O)C2=CN(c3cc(OC)cc(OC)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984300 569607388 /nfs/dbraw/zinc/60/73/88/569607388.db2.gz YCNUEOMZAJCUIV-UHFFFAOYSA-N 0 0 465.527 4.752 50 30 JJEARN CCOc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3ccccc3S2(=O)=O)cc1 ZINC000032984307 569607427 /nfs/dbraw/zinc/60/74/27/569607427.db2.gz JIGNSOLREBMMFH-UHFFFAOYSA-N 0 0 463.511 4.506 50 30 JJEARN COc1cc([C@H]2C(=C(O)C3CC3)C(=O)C(=O)N2c2ccc(OC(F)F)cc2)ccc1OC(F)F ZINC000062621080 569613542 /nfs/dbraw/zinc/61/35/42/569613542.db2.gz RCEFRQKQPQOLMC-SFHVURJKSA-N 0 0 481.398 4.777 50 30 JJEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccs5)CC4)o3)o2)cc1 ZINC000033011599 569617211 /nfs/dbraw/zinc/61/72/11/569617211.db2.gz ZFTJLAMNJBNGCP-UHFFFAOYSA-N 0 0 474.542 4.718 50 30 JJEARN COc1cccc(C(=O)N2CCN(c3oc(-c4ccc(COc5ccccc5C)o4)nc3C#N)CC2)c1 ZINC000033011649 569617233 /nfs/dbraw/zinc/61/72/33/569617233.db2.gz OINZYQNZGMHQRN-UHFFFAOYSA-N 0 0 498.539 4.665 50 30 JJEARN N#CCCN(C(=O)COC(=O)CSc1nc2ccccc2n1Cc1ccccc1)c1ccccc1 ZINC000033013835 569617620 /nfs/dbraw/zinc/61/76/20/569617620.db2.gz KYLOMHMXRGTXID-UHFFFAOYSA-N 0 0 484.581 4.667 50 30 JJEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c(S(=O)(=O)c3ccc(OC)cc3)csc21 ZINC000064798939 569630868 /nfs/dbraw/zinc/63/08/68/569630868.db2.gz CXRIVJKJVONEOW-GOSISDBHSA-N 0 0 455.557 4.628 50 30 JJEARN C=CCOc1cccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(OC)cc4)csc32)c1 ZINC000064799233 569631101 /nfs/dbraw/zinc/63/11/01/569631101.db2.gz XGQCMLPSPMVNTF-IBGZPJMESA-N 0 0 455.557 4.628 50 30 JJEARN Cc1cccc(-n2c(N3CCCC3)nc3cc(C(=O)Nc4ccc(F)c(C#N)c4)ccc3c2=O)c1 ZINC000064819478 569635779 /nfs/dbraw/zinc/63/57/79/569635779.db2.gz VFONKUBYIZZQPT-UHFFFAOYSA-N 0 0 467.504 4.557 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 ZINC000033834336 569636082 /nfs/dbraw/zinc/63/60/82/569636082.db2.gz HXJHCWJNVLFCEK-WQWSHVPRSA-N 0 0 473.569 4.920 50 30 JJEARN CC(C)Oc1ccc(CNC(=O)c2ccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)cc2)cc1 ZINC000064838317 569637091 /nfs/dbraw/zinc/63/70/91/569637091.db2.gz VPUULUODUYKEBQ-UHFFFAOYSA-N 0 0 498.608 4.730 50 30 JJEARN Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc21 ZINC000034378174 569640118 /nfs/dbraw/zinc/64/01/18/569640118.db2.gz KMVCMGQJOUUGGP-PUYIVULQSA-N 0 0 475.928 4.784 50 30 JJEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2ccc(C(C)C)cc2)c1=O ZINC000034692737 569646648 /nfs/dbraw/zinc/64/66/48/569646648.db2.gz SWQWNXBPOVYOAR-UHFFFAOYSA-N 0 0 468.479 4.725 50 30 JJEARN CC(C)c1ccc(-n2c3ncn(Cc4ccccc4C#N)c3c(=O)n(Cc3ccc(F)cc3)c2=O)cc1 ZINC000034694278 569647241 /nfs/dbraw/zinc/64/72/41/569647241.db2.gz AUXUXVHGLQABRB-UHFFFAOYSA-N 0 0 493.542 4.580 50 30 JJEARN CC(C)c1ccc(-n2c3ncn(Cc4ccccc4C#N)c3c(=O)n(CCc3ccccc3)c2=O)cc1 ZINC000034694275 569647243 /nfs/dbraw/zinc/64/72/43/569647243.db2.gz QZRCYOJGEZVJGW-UHFFFAOYSA-N 0 0 489.579 4.635 50 30 JJEARN C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(CC(C)C)cc3)cc2)nc1 ZINC000065063538 569656827 /nfs/dbraw/zinc/65/68/27/569656827.db2.gz LHPRKDYHTZVVBR-UHFFFAOYSA-N 0 0 465.575 4.789 50 30 JJEARN O=C([O-])c1ccc(NC(NCCSC23CC4CC(CC(C4)C2)C3)=[NH+]C[C@H]2CCCO2)cc1 ZINC000065304899 569671453 /nfs/dbraw/zinc/67/14/53/569671453.db2.gz OKDDEMLGIMWYHV-VBSWXYJSSA-N 0 0 457.640 4.623 50 30 JJEARN CCN(CC)c1nc2sc(C(=O)[C@H](C#N)c3nc(=O)c4c5c(sc4[nH]3)CCCC5)cc2s1 ZINC000065623234 569676512 /nfs/dbraw/zinc/67/65/12/569676512.db2.gz NVYUSUGATDSNQS-LBPRGKRZSA-N 0 0 483.644 4.871 50 30 JJEARN COC(=O)[C@@]1(C#N)[C@H]2c3ccccc3C=CN2[C@H](C(=O)Nc2ccc(Cl)cc2)[C@H]1c1ccco1 ZINC000035369309 569682884 /nfs/dbraw/zinc/68/28/84/569682884.db2.gz IBEJKUWPZOCXIB-ZGXDEKTJSA-N 0 0 473.916 4.748 50 30 JJEARN C=CCN1C(=O)C(=Cc2cc(OC)c(OCc3ccccc3)cc2Br)C(=O)NC1=S ZINC000035396393 569687383 /nfs/dbraw/zinc/68/73/83/569687383.db2.gz MEBKNSPFMBLCLE-YBEGLDIGSA-N 0 0 487.375 4.690 50 30 JJEARN Cc1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCOCC2)cc1 ZINC000035671850 569706360 /nfs/dbraw/zinc/70/63/60/569706360.db2.gz YVVRSGZWGASALN-QFIPXVFZSA-N 0 0 452.942 4.573 50 30 JJEARN CC[C@@H](C)[C@@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 ZINC000035724695 569708532 /nfs/dbraw/zinc/70/85/32/569708532.db2.gz NWVZKTOUESEUFU-FZKQIMNGSA-N 0 0 468.970 4.905 50 30 JJEARN CCN(CC)S(=O)(=O)c1cccc(C(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)c1 ZINC000084774002 569709676 /nfs/dbraw/zinc/70/96/76/569709676.db2.gz TYQRMDDIDMQLSC-UHFFFAOYSA-N 0 0 479.577 4.570 50 30 JJEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c21 ZINC000086057373 569717266 /nfs/dbraw/zinc/71/72/66/569717266.db2.gz ZNWOAQSTTFERBL-INIZCTEOSA-N 0 0 453.951 4.755 50 30 JJEARN C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c21 ZINC000086057396 569717344 /nfs/dbraw/zinc/71/73/44/569717344.db2.gz PVNHIOOSMOTAAM-INIZCTEOSA-N 0 0 483.977 4.763 50 30 JJEARN C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2nc(SCc3ccc(Cl)cc3)[nH]c(=O)c21 ZINC000086057574 569717434 /nfs/dbraw/zinc/71/74/34/569717434.db2.gz ZBYBABRULLAXEI-KRWDZBQOSA-N 0 0 483.977 4.763 50 30 JJEARN CCCc1nc2sc3c(c2c(N2CCN(C(=O)Nc4ccc(C#N)cc4)CC2)n1)CC[C@H](C)C3 ZINC000035867472 569717762 /nfs/dbraw/zinc/71/77/62/569717762.db2.gz UBFFYYDKSBHZAY-KRWDZBQOSA-N 0 0 474.634 4.994 50 30 JJEARN O=C1/C(=N\c2ccc(OC(F)(F)F)cc2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 ZINC000095346331 569722470 /nfs/dbraw/zinc/72/24/70/569722470.db2.gz YCEGERCLJGSBRU-GDWJVWIDSA-N 0 0 494.517 4.828 50 30 JJEARN C=CCn1c(SCc2ccccc2C(=O)NCc2ccc(F)cc2)nnc1-c1cccnc1 ZINC000095545956 569727127 /nfs/dbraw/zinc/72/71/27/569727127.db2.gz OPJBRRCSURGMEI-UHFFFAOYSA-N 0 0 459.550 4.888 50 30 JJEARN N#Cc1ccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccc(F)cc3)cc2)cc1 ZINC000095545968 569727129 /nfs/dbraw/zinc/72/71/29/569727129.db2.gz VHVSNDPYXFMDLH-UHFFFAOYSA-N 0 0 485.544 4.544 50 30 JJEARN CCCCCCCNC(=O)c1c(N)n(-c2ccc3c(c2)OCCO3)c2nc3ccccc3nc21 ZINC000095548251 569727468 /nfs/dbraw/zinc/72/74/68/569727468.db2.gz JUOKSNHTUCZHNY-UHFFFAOYSA-N 0 0 459.550 4.627 50 30 JJEARN Cc1sc2nc(CS[C@H](C)C(=O)Nc3ccccc3SCCC#N)[nH]c(=O)c2c1C ZINC000095953459 569731585 /nfs/dbraw/zinc/73/15/85/569731585.db2.gz XXQXPPWEXGPCTE-CQSZACIVSA-N 0 0 458.634 4.868 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1Cl ZINC000096101689 569732668 /nfs/dbraw/zinc/73/26/68/569732668.db2.gz KVMCYYGCPFWBLI-QFIPXVFZSA-N 0 0 465.937 4.604 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000096793156 569743079 /nfs/dbraw/zinc/74/30/79/569743079.db2.gz JXOKECBCHXSVEU-HSZRJFAPSA-N 0 0 495.963 4.612 50 30 JJEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl ZINC000097950711 569747171 /nfs/dbraw/zinc/74/71/71/569747171.db2.gz UHQLHGAVQFLSDP-QGZVFWFLSA-N 0 0 482.861 4.933 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccc(OC)cc2)cn1-c1ccccc1)C(=O)c1ccc(C)cc1 ZINC000036044794 569755288 /nfs/dbraw/zinc/75/52/88/569755288.db2.gz KFKGZAGFJPILGF-UHFFFAOYSA-N 0 0 480.568 5.123 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)cc1)C(=O)c1ccccc1F ZINC000036045015 569755460 /nfs/dbraw/zinc/75/54/60/569755460.db2.gz UGSMPEFENWSYMZ-UHFFFAOYSA-N 0 0 468.532 5.254 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1cccc(Cl)c1)C(=O)C1CCCC1 ZINC000036049630 569756258 /nfs/dbraw/zinc/75/62/58/569756258.db2.gz TZPHNEWLJXHOGL-UHFFFAOYSA-N 0 0 462.981 5.336 50 30 JJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000036258195 569758905 /nfs/dbraw/zinc/75/89/05/569758905.db2.gz WKXKCTBNLUSAGI-GZTJUZNOSA-N 0 0 475.950 4.909 50 30 JJEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2cc(OC)ccc2O)C1=O ZINC000036257916 569758920 /nfs/dbraw/zinc/75/89/20/569758920.db2.gz LZDRPWVCTGQGBN-LICLKQGHSA-N 0 0 465.449 4.963 50 30 JJEARN C=CCOC[C@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCCC1)Cc1ccc(F)cc1 ZINC000036312946 569760448 /nfs/dbraw/zinc/76/04/48/569760448.db2.gz MDUDCYKJMXEIEG-XMMPIXPASA-N 0 0 465.569 4.647 50 30 JJEARN C=CCOC[C@H](O)CN(Cc1c(-c2ccccc2)noc1N(CC)CC)Cc1ccccc1F ZINC000036313057 569760610 /nfs/dbraw/zinc/76/06/10/569760610.db2.gz VKZGPHSKTFCOCC-HSZRJFAPSA-N 0 0 467.585 4.893 50 30 JJEARN C#CCOC[C@@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316018 569762039 /nfs/dbraw/zinc/76/20/39/569762039.db2.gz RFTWDLUTNPUVGP-DEOSSOPVSA-N 0 0 485.584 4.794 50 30 JJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(OC)c(O)c2)cc1 ZINC000100568561 569764842 /nfs/dbraw/zinc/76/48/42/569764842.db2.gz PMWJQNQUNQYGED-RUZDIDTESA-N 0 0 477.557 4.757 50 30 JJEARN C=CCC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342047 569765314 /nfs/dbraw/zinc/76/53/14/569765314.db2.gz HVJDLDFSGUJODS-QHCPKHFHSA-N 0 0 453.558 4.888 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036342088 569765440 /nfs/dbraw/zinc/76/54/40/569765440.db2.gz JVUBZHCVJYCPKI-QHCPKHFHSA-N 0 0 451.542 4.640 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O ZINC000100747821 569768685 /nfs/dbraw/zinc/76/86/85/569768685.db2.gz YZOLOBOFIHOMDO-NRFANRHFSA-N 0 0 489.410 4.534 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000036346203 569769235 /nfs/dbraw/zinc/76/92/35/569769235.db2.gz VBYRAIUWCBGBRF-BDYUSTAISA-N 0 0 491.632 4.826 50 30 JJEARN CCCCCCCN1C(=O)/C(=C\c2c(NCCC)nc3c(C)cccn3c2=O)SC1=S ZINC000100854911 569772566 /nfs/dbraw/zinc/77/25/66/569772566.db2.gz QTRUBQJPUPKHHE-OBGWFSINSA-N 0 0 458.653 4.996 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@@H]2c1ccc(O)cc1 ZINC000100888096 569774359 /nfs/dbraw/zinc/77/43/59/569774359.db2.gz SPWVVPLFSHZPTJ-HXUWFJFHSA-N 0 0 459.571 4.968 50 30 JJEARN COc1ccc(CCNC2=C(C(=O)Nc3ccccc3)C(=O)C[C@H](c3ccccc3)C2)cc1OC ZINC000100937712 569776839 /nfs/dbraw/zinc/77/68/39/569776839.db2.gz DBTUDDFKJNGWDX-JOCHJYFZSA-N 0 0 470.569 4.875 50 30 JJEARN O=C(c1ccc(F)cc1)C1C(C(F)(F)F)=Nc2ncnn2[C@@H]1c1cccc(Br)c1 ZINC000036612202 569777865 /nfs/dbraw/zinc/77/78/65/569777865.db2.gz FIZPXSWCDRGYOS-OAHLLOKOSA-N 0 0 467.220 4.894 50 30 JJEARN CC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1C=[NH+][N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100998160 569778799 /nfs/dbraw/zinc/77/87/99/569778799.db2.gz RKZFSEMFSSEELV-SSDVNMTOSA-N 0 0 458.475 4.976 50 30 JJEARN CCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)cc1 ZINC000036628885 569779130 /nfs/dbraw/zinc/77/91/30/569779130.db2.gz TUFPYZYGLPGLNH-FMIVXFBMSA-N 0 0 462.937 4.731 50 30 JJEARN O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000101069926 569781126 /nfs/dbraw/zinc/78/11/26/569781126.db2.gz JJVHGVSSKMYLAW-YDJIHCHBSA-N 0 0 450.288 4.781 50 30 JJEARN COc1ccc(CCn2cnc3c(c2=N)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)O3)cc1OC ZINC000101170851 569785873 /nfs/dbraw/zinc/78/58/73/569785873.db2.gz FAEBHHJVRHAZPS-DEOSSOPVSA-N 0 0 485.584 4.790 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000101287655 569789412 /nfs/dbraw/zinc/78/94/12/569789412.db2.gz ZSGWHQORAKYAKY-NXLSWJSLSA-N 0 0 456.498 4.671 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000101287406 569789492 /nfs/dbraw/zinc/78/94/92/569789492.db2.gz CFAQUCHNTQWRLU-ZHHPLPSFSA-N 0 0 460.917 4.922 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000101287402 569789494 /nfs/dbraw/zinc/78/94/94/569789494.db2.gz CFAQUCHNTQWRLU-AYWGPLOBSA-N 0 0 460.917 4.922 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000101313883 569792286 /nfs/dbraw/zinc/79/22/86/569792286.db2.gz UEGQSIXLDDPADS-ONQGDUAMSA-N 0 0 497.547 4.687 50 30 JJEARN C=CCNC(=O)N(Cc1cccc(C)c1)c1ccc(CC(=O)NCCc2ccc(OC)cc2)cc1 ZINC000037558322 569795394 /nfs/dbraw/zinc/79/53/94/569795394.db2.gz JYRRFQPAORVNSG-UHFFFAOYSA-N 0 0 471.601 4.807 50 30 JJEARN CC(=O)C(N=Nc1ccccc1C)=C(C)NCCNC(C)=C(N=Nc1ccccc1C)C(C)=O ZINC000101400439 569796326 /nfs/dbraw/zinc/79/63/26/569796326.db2.gz DRQMNKDRMPJMLP-OQNVTZNCSA-N 0 0 460.582 4.639 50 30 JJEARN C=CCOc1ccccc1/C=C1\SC(=O)N(CN2CCN(c3cccc(Cl)c3)CC2)C1=O ZINC000038204296 569800986 /nfs/dbraw/zinc/80/09/86/569800986.db2.gz ZAKAWVFEFWKPDV-JCMHNJIXSA-N 0 0 469.994 4.721 50 30 JJEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)S/C1=N/c1ccc(I)cc1 ZINC000101586800 569801583 /nfs/dbraw/zinc/80/15/83/569801583.db2.gz WKLXVZJPTSZBDU-OLRQPGBRSA-N 0 0 493.370 4.580 50 30 JJEARN Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5)CC4)o3)o2)c1 ZINC000039404135 569809739 /nfs/dbraw/zinc/80/97/39/569809739.db2.gz QIIUTHNKCUUZPC-UHFFFAOYSA-N 0 0 482.540 4.965 50 30 JJEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102169966 569810623 /nfs/dbraw/zinc/81/06/23/569810623.db2.gz KOCXXDARUWASGQ-SBXHHDGASA-N 0 0 487.512 4.647 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2[C@@H]1c1ccc(C)cc1C ZINC000102850435 569824432 /nfs/dbraw/zinc/82/44/32/569824432.db2.gz WDDSSLDVVUCICP-RUZDIDTESA-N 0 0 488.613 4.709 50 30 JJEARN O=C(COC(=O)C[C@@](O)(c1ccco1)C(F)(F)F)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000102859417 569824777 /nfs/dbraw/zinc/82/47/77/569824777.db2.gz XFWVHLOXZDOBIE-OAHLLOKOSA-N 0 0 493.278 4.639 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000102863016 569825286 /nfs/dbraw/zinc/82/52/86/569825286.db2.gz XWOKJAZDUXXTLD-YDJIHCHBSA-N 0 0 456.329 4.702 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)c3ccccc3C(=CNc3sc4c(c3C#N)CCC4)C2=O)cc1 ZINC000103004160 569831478 /nfs/dbraw/zinc/83/14/78/569831478.db2.gz DIEOQIYHFAZMGH-JCMHNJIXSA-N 0 0 483.549 4.925 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000103143784 569833352 /nfs/dbraw/zinc/83/33/52/569833352.db2.gz XOHMCWZCROQOKQ-HOGKFDNTSA-N 0 0 457.954 4.895 50 30 JJEARN CCCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)c(OC)c2)S/C1=N/c1ccccc1 ZINC000103217589 569833863 /nfs/dbraw/zinc/83/38/63/569833863.db2.gz GOUXKWPTANHHMM-KWZOLKRCSA-N 0 0 454.548 4.651 50 30 JJEARN COc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2C1=O ZINC000103746725 569837689 /nfs/dbraw/zinc/83/76/89/569837689.db2.gz XAXMAJCIFKXXAA-LHLOQNFPSA-N 0 0 452.919 4.719 50 30 JJEARN O=C(C=CNc1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)cc1)c1ccc2c(c1)OCO2 ZINC000103870571 569838746 /nfs/dbraw/zinc/83/87/46/569838746.db2.gz GSYHROYSTXCKOL-DSOJMZEYSA-N 0 0 456.454 4.761 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000103990959 569839677 /nfs/dbraw/zinc/83/96/77/569839677.db2.gz QXNXFKCPYBKJRF-IOUQRVAPSA-N 0 0 469.537 4.683 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000103998423 569839778 /nfs/dbraw/zinc/83/97/78/569839778.db2.gz CFBCXNWQPIYRQQ-NSOCNUKWSA-N 0 0 499.563 4.779 50 30 JJEARN O=C1CCCC2=C1[C@@H](c1ccccc1[N+](=O)[O-])c1c(=O)[nH]c(SCc3ccccc3)nc1N2 ZINC000044973764 569839861 /nfs/dbraw/zinc/83/98/61/569839861.db2.gz KQAZCPZIECZLJX-LJQANCHMSA-N 0 0 460.515 4.535 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000104008380 569839913 /nfs/dbraw/zinc/83/99/13/569839913.db2.gz FQJSNKIXTNWOIX-NKHPTUSLSA-N 0 0 493.600 4.893 50 30 JJEARN CCCCOc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccccc5C#N)n4ccn3n2)cc1 ZINC000045971785 569841568 /nfs/dbraw/zinc/84/15/68/569841568.db2.gz ZUYJVZUFVRZZKX-UHFFFAOYSA-N 0 0 497.584 4.825 50 30 JJEARN COc1cccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000046021763 569842389 /nfs/dbraw/zinc/84/23/89/569842389.db2.gz CBIONDFZUUYNOQ-UHFFFAOYSA-N 0 0 478.980 4.837 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1Cl ZINC000104199661 569842985 /nfs/dbraw/zinc/84/29/85/569842985.db2.gz KGLWPKRZAUBCAB-YDJIHCHBSA-N 0 0 464.345 4.769 50 30 JJEARN CC(=O)Nc1cc(C(=O)N=C(NCc2cccnc2)Nc2ccc(F)c(Cl)c2)ccc1C ZINC000046128143 569844862 /nfs/dbraw/zinc/84/48/62/569844862.db2.gz OWGYKQFXCHBRTI-UHFFFAOYSA-N 0 0 453.905 4.539 50 30 JJEARN CC(C)CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000104920014 569847163 /nfs/dbraw/zinc/84/71/63/569847163.db2.gz GYGVEAKNHYOYNU-QPPBQGQZSA-N 0 0 470.539 4.607 50 30 JJEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 ZINC000106340724 569854070 /nfs/dbraw/zinc/85/40/70/569854070.db2.gz COVIEYRRXPUUBC-QHAWAJNXSA-N 0 0 498.457 4.703 50 30 JJEARN N#CN=C(Nc1ccccc1Cl)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000113482463 569861858 /nfs/dbraw/zinc/86/18/58/569861858.db2.gz NFLQECRPGYQGJJ-OAHLLOKOSA-N 0 0 453.738 4.961 50 30 JJEARN O=C(C(C(=O)c1ccccc1)=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1)c1ccccc1 ZINC000136990785 569864873 /nfs/dbraw/zinc/86/48/73/569864873.db2.gz IJBVJNFTXDZECP-UHFFFAOYSA-N 0 0 458.517 4.627 50 30 JJEARN Cc1ccc2nc(NC(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]3OC(=O)c4ccccc43)sc2c1 ZINC000198723568 569873889 /nfs/dbraw/zinc/87/38/89/569873889.db2.gz KFRQRZCLHLHXJP-SGMGCHRDSA-N 0 0 496.544 4.923 50 30 JJEARN N#Cc1c(N)nc2sc(C(=O)Nc3ccc(C(F)(F)F)cn3)c(N)c2c1-c1ccsc1 ZINC000215707681 569877468 /nfs/dbraw/zinc/87/74/68/569877468.db2.gz OYKINNKMOILXIN-UHFFFAOYSA-N 0 0 460.466 4.727 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)c(OC)c3)CC(=O)O4)C2=O)cc1 ZINC000217887597 569881981 /nfs/dbraw/zinc/88/19/81/569881981.db2.gz XGOOWNRPQIECKB-PAEMTNLTSA-N 0 0 458.466 4.770 50 30 JJEARN COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5ccc(OC)cc5[nH]c3=O)CC(=O)O4)C2=O)cc1 ZINC000217954479 569882163 /nfs/dbraw/zinc/88/21/63/569882163.db2.gz ZWXFZFRCOZFFGI-JVMMHGLMSA-N 0 0 495.487 4.603 50 30 JJEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCCO5)CC(=O)O4)C2=O)c1OC ZINC000218108532 569882720 /nfs/dbraw/zinc/88/27/20/569882720.db2.gz VXONNUMTVBYYMG-QRAWFLTRSA-N 0 0 486.476 4.532 50 30 JJEARN COc1ccc(-c2csc(C3=C(N)N([C@H](c4nc5ccccc5[nH]4)C(C)C)CC3=O)n2)cc1 ZINC000218303999 569883186 /nfs/dbraw/zinc/88/31/86/569883186.db2.gz RISJUGDJQCTYHA-QFIPXVFZSA-N 0 0 459.575 4.604 50 30 JJEARN CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC ZINC000226873245 570039104 /nfs/dbraw/zinc/03/91/04/570039104.db2.gz CZXINPNTHRBICH-OYUWMTPXSA-N 0 0 497.551 4.797 50 30 JJEARN N#Cc1c2c(sc1N1C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccco4)[C@@H]3C1=O)CCCC2 ZINC000238923650 570047915 /nfs/dbraw/zinc/04/79/15/570047915.db2.gz PEKOAXRGSBGSSR-PWRODBHTSA-N 0 0 479.945 4.796 50 30 JJEARN N#Cc1c2c(sc1N1C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C1=O)CCCC2 ZINC000238950429 570048217 /nfs/dbraw/zinc/04/82/17/570048217.db2.gz XZNBMIFJAYRVKG-DNVJHFABSA-N 0 0 455.539 4.550 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccs1 ZINC000239235761 570049742 /nfs/dbraw/zinc/04/97/42/570049742.db2.gz WQEADQAEOHSGQV-OSGPJOMKSA-N 0 0 457.592 4.627 50 30 JJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@H]2c1cccs1 ZINC000239433927 570052370 /nfs/dbraw/zinc/05/23/70/570052370.db2.gz YTFQSSCJKLUBAS-CUAXAMRHSA-N 0 0 479.598 4.841 50 30 JJEARN CCCCCCCCc1nnc(NC(=O)[C@H](CCSC)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)s1 ZINC000252463519 570081418 /nfs/dbraw/zinc/08/14/18/570081418.db2.gz SZOYLNWYHSWEGW-KURKYZTESA-N 0 0 480.700 4.677 50 30 JJEARN CCNC(=O)c1cccc(NC(=O)CON=C(C)c2ccc(OCc3ccc(F)cc3)cc2)c1 ZINC000252475304 570081573 /nfs/dbraw/zinc/08/15/73/570081573.db2.gz XTILHIRFKASXHR-UHFFFAOYSA-N 0 0 463.509 4.534 50 30 JJEARN CCCCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2c(-c3ccccc3)c[nH]c2c1=O ZINC000252510231 570082642 /nfs/dbraw/zinc/08/26/42/570082642.db2.gz ZFENJYDJZRQZJO-UHFFFAOYSA-N 0 0 457.559 4.794 50 30 JJEARN 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C[C@@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000009883511 195011893 /nfs/dbraw/zinc/01/18/93/195011893.db2.gz YUXKVQGTSZAXKL-MRXNPFEDSA-N 0 0 460.511 4.665 50 30 JJEARN COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2ncc(C#N)c(N)n2)cc1 ZINC000009951624 195033881 /nfs/dbraw/zinc/03/38/81/195033881.db2.gz QNORPXRWUKMFNO-XMMPIXPASA-N 0 0 494.580 4.562 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2sc(C)c(C)c2c1=O ZINC000012621114 195056911 /nfs/dbraw/zinc/05/69/11/195056911.db2.gz DDHILGURGXRBOM-UHFFFAOYSA-N 0 0 455.392 4.693 50 30 JJEARN COc1ccc(-n2c(N/N=C/c3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 ZINC000012650587 195075909 /nfs/dbraw/zinc/07/59/09/195075909.db2.gz JHJXCHYUAZYPDU-VULFUBBASA-N 0 0 460.559 4.753 50 30 JJEARN N#Cc1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)n2)cc1 ZINC000012685425 195085842 /nfs/dbraw/zinc/08/58/42/195085842.db2.gz KZCYLCUYGSLYSD-HNNXBMFYSA-N 0 0 456.449 4.692 50 30 JJEARN N#Cc1ccccc1-c1ccccc1C(=O)OCC(=O)N(Cc1ccccc1)CC(F)(F)F ZINC000012686583 195086332 /nfs/dbraw/zinc/08/63/32/195086332.db2.gz PXPUPNWCGXOFQX-UHFFFAOYSA-N 0 0 452.432 4.973 50 30 JJEARN COc1ccccc1/C=C(/C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1)c1ccccc1 ZINC000012693464 195089337 /nfs/dbraw/zinc/08/93/37/195089337.db2.gz LKDZYXRBRVPWHR-HKOYGPOVSA-N 0 0 458.489 4.865 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1sc2ncccc2c1N ZINC000064370133 195434945 /nfs/dbraw/zinc/43/49/45/195434945.db2.gz SYIVHCPBRWAECT-UHFFFAOYSA-N 0 0 456.984 4.707 50 30 JJEARN COc1ccc(OC)c(NC(=O)C2CCN(c3c(C#N)cnc4ccc(Cl)cc43)CC2)c1 ZINC000064473789 195439042 /nfs/dbraw/zinc/43/90/42/195439042.db2.gz GRIASNJWPSCPHB-UHFFFAOYSA-N 0 0 450.926 4.632 50 30 JJEARN O=C(C=CNc1ccc(S(=O)(=O)c2ccc(NC=CC(=O)C(F)(F)F)cc2)cc1)C(F)(F)F ZINC000105862357 195449166 /nfs/dbraw/zinc/44/91/66/195449166.db2.gz XOTLYGVABVABCV-HWAYABPNSA-N 0 0 492.397 4.633 50 30 JJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102401857 130125942 /nfs/dbraw/zinc/12/59/42/130125942.db2.gz VWZGSJPVTCAJQH-MRJHHRETSA-N 0 0 462.527 4.664 50 30 JJEARN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC ZINC000102485097 130139571 /nfs/dbraw/zinc/13/95/71/130139571.db2.gz YKOIZSPWWGHOSV-WOOAAIBNSA-N 0 0 468.506 4.543 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000102486105 130140246 /nfs/dbraw/zinc/14/02/46/130140246.db2.gz HWLLAWFDHIYODX-MOBKVPTQSA-N 0 0 494.569 4.802 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000102488957 130142993 /nfs/dbraw/zinc/14/29/93/130142993.db2.gz FTRFLSMILDFPSJ-IUKMQXEJSA-N 0 0 489.572 4.583 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102499290 130153561 /nfs/dbraw/zinc/15/35/61/130153561.db2.gz VVQHZMUVBHCABF-NPJIAGGLSA-N 0 0 489.572 4.581 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102507864 130162041 /nfs/dbraw/zinc/16/20/41/130162041.db2.gz QATSRKOTWLCNHS-JBCNATCCSA-N 0 0 464.543 4.794 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000102511910 130166002 /nfs/dbraw/zinc/16/60/02/130166002.db2.gz JZOLGWIMIHCPKK-MWCANZRFSA-N 0 0 484.508 4.583 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102516381 130169353 /nfs/dbraw/zinc/16/93/53/130169353.db2.gz FSKDYTCBPWHDRV-NXLSWJSLSA-N 0 0 459.498 4.729 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102520603 130173027 /nfs/dbraw/zinc/17/30/27/130173027.db2.gz KTPRJOLRYDOCAS-ZHHPLPSFSA-N 0 0 479.964 4.837 50 30 JJEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000102525372 130177815 /nfs/dbraw/zinc/17/78/15/130177815.db2.gz SSXNQIBRFNMZNW-HOGKFDNTSA-N 0 0 472.522 4.940 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102539748 130194790 /nfs/dbraw/zinc/19/47/90/130194790.db2.gz YVRIUEQKNRAJSB-NXLSWJSLSA-N 0 0 474.513 4.514 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000102548724 130202377 /nfs/dbraw/zinc/20/23/77/130202377.db2.gz MWUDNEPUQNSJBE-UUALVTFQSA-N 0 0 499.563 4.911 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1)c1ccc(OCc2ccccc2)cc1 ZINC000102549212 130202851 /nfs/dbraw/zinc/20/28/51/130202851.db2.gz XBTFJFSMKKGYGC-CJJGVWJISA-N 0 0 477.520 4.678 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC(C)C ZINC000102558631 130207653 /nfs/dbraw/zinc/20/76/53/130207653.db2.gz FGGYJJIADFVKEI-XFEVJDRUSA-N 0 0 450.535 4.713 50 30 JJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102646750 130230105 /nfs/dbraw/zinc/23/01/05/130230105.db2.gz FYQWNIMULKKARD-HUPAGYGUSA-N 0 0 453.538 4.983 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102655290 130233452 /nfs/dbraw/zinc/23/34/52/130233452.db2.gz DJUBDMOXPJPVIA-IOUQRVAPSA-N 0 0 469.537 4.683 50 30 JJEARN Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(Br)cc2)no1 ZINC000102693637 130240314 /nfs/dbraw/zinc/24/03/14/130240314.db2.gz HXYNDDWVYSGWDP-GHNGSUTGSA-N 0 0 457.255 4.511 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102700683 130246442 /nfs/dbraw/zinc/24/64/42/130246442.db2.gz DVISRBSGNBCDQP-NHFXJNLRSA-N 0 0 492.553 4.572 50 30 JJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCOC)cc1 ZINC000102705205 130250428 /nfs/dbraw/zinc/25/04/28/130250428.db2.gz BKGVQXPVNZAAAM-NXLSWJSLSA-N 0 0 451.563 4.660 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000102736948 130281033 /nfs/dbraw/zinc/28/10/33/130281033.db2.gz YSFDPQXHCHHDSC-MWCANZRFSA-N 0 0 484.508 4.583 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000102801176 130310201 /nfs/dbraw/zinc/31/02/01/130310201.db2.gz VAYMBQJRERSISI-MRJHHRETSA-N 0 0 494.569 4.802 50 30 JJEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102868643 130341862 /nfs/dbraw/zinc/34/18/62/130341862.db2.gz QGMNYPIEFHEIOF-CZNAVJSXSA-N 0 0 469.537 4.685 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000102876813 130349359 /nfs/dbraw/zinc/34/93/59/130349359.db2.gz LUNXNJZYRDOUSA-IUKMQXEJSA-N 0 0 472.541 4.844 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102883295 130363092 /nfs/dbraw/zinc/36/30/92/130363092.db2.gz BHJPCBQIGYUWNA-PNHZJWGWSA-N 0 0 460.917 4.680 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102889903 130371060 /nfs/dbraw/zinc/37/10/60/130371060.db2.gz GMFJLMYKACQEGS-NXLSWJSLSA-N 0 0 474.513 4.963 50 30 JJEARN O=C(OCc1c(F)c(F)c(F)c(F)c1F)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000102910235 130385784 /nfs/dbraw/zinc/38/57/84/130385784.db2.gz QDDPFHQNIAGCJS-UHFFFAOYSA-N 0 0 454.317 4.756 50 30 JJEARN Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1 ZINC000102925946 130397220 /nfs/dbraw/zinc/39/72/20/130397220.db2.gz HBPRESKSFZPJCL-UUALVTFQSA-N 0 0 491.547 4.986 50 30 JJEARN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000102926472 130398011 /nfs/dbraw/zinc/39/80/11/130398011.db2.gz KLFDLJOKNIHHKS-IIHDFJPDSA-N 0 0 455.510 4.641 50 30 JJEARN C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O ZINC000012342657 518264023 /nfs/dbraw/zinc/26/40/23/518264023.db2.gz XTPHQMSXDZVUIX-WOJGMQOQSA-N 0 0 473.304 4.606 50 30 JJEARN C#CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C1CC1 ZINC000036303774 518309763 /nfs/dbraw/zinc/30/97/63/518309763.db2.gz UFARVVXEEXOBGO-HSZRJFAPSA-N 0 0 465.981 4.602 50 30 JJEARN C#CCOC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306381 518312389 /nfs/dbraw/zinc/31/23/89/518312389.db2.gz DOQRPODKQQZTIP-XMMPIXPASA-N 0 0 485.584 4.794 50 30 JJEARN C#CCOC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306762 518313340 /nfs/dbraw/zinc/31/33/40/518313340.db2.gz RRBHQGWUQZAAJC-JOCHJYFZSA-N 0 0 489.547 4.624 50 30 JJEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OCC)cc3s2)cc1 ZINC000033271699 518328540 /nfs/dbraw/zinc/32/85/40/518328540.db2.gz WNBQQMYRVUYJAZ-IBGZPJMESA-N 0 0 458.543 4.675 50 30 JJEARN C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccc(Cl)cc1 ZINC000009428695 518458537 /nfs/dbraw/zinc/45/85/37/518458537.db2.gz PYKSIGZYLTVHDH-DTKBVBGUSA-N 0 0 469.781 4.987 50 30 JJEARN C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccc(Cl)cc1 ZINC000009428696 518460288 /nfs/dbraw/zinc/46/02/88/518460288.db2.gz PYKSIGZYLTVHDH-HWYIRHLISA-N 0 0 469.781 4.987 50 30 JJEARN C/C(=N\NS(=O)(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2csc3c2CCCC3)c1 ZINC000020159749 518463226 /nfs/dbraw/zinc/46/32/26/518463226.db2.gz LRMDKZXHVDLJDP-CVKSISIWSA-N 0 0 471.579 4.721 50 30 JJEARN 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CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000016731175 520431862 /nfs/dbraw/zinc/43/18/62/520431862.db2.gz SSYHXWUDKPBEAQ-DEOSSOPVSA-N 0 0 476.504 4.797 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009424272 520467099 /nfs/dbraw/zinc/46/70/99/520467099.db2.gz RYUPGGPHUVLNIE-XMMPIXPASA-N 0 0 475.497 4.618 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1OCC ZINC000008437441 520504799 /nfs/dbraw/zinc/50/47/99/520504799.db2.gz CTLWABSVANBABX-FQEVSTJZSA-N 0 0 468.347 4.979 50 30 JJEARN CCOC(=O)C1=NN(c2ccccc2OC)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000009309408 520545558 /nfs/dbraw/zinc/54/55/58/520545558.db2.gz CIQZYYMPEIBFQU-HSZRJFAPSA-N 0 0 469.588 4.810 50 30 JJEARN CCOc1cc(/C=C/C(=O)c2cc3ccccc3o2)cc(Br)c1OCC(=O)N(C)C ZINC000009493541 520617367 /nfs/dbraw/zinc/61/73/67/520617367.db2.gz APDJBQREGVVJBT-MDZDMXLPSA-N 0 0 472.335 4.957 50 30 JJEARN CCOc1cc(/C=C2\C(=N)N3N=C(CC)SC3=NC2=O)ccc1OCc1ccccc1C#N ZINC000033333349 520627711 /nfs/dbraw/zinc/62/77/11/520627711.db2.gz LKFPCEZPPHDOFX-MJSBPXROSA-N 0 0 459.531 4.565 50 30 JJEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000004303131 520639650 /nfs/dbraw/zinc/63/96/50/520639650.db2.gz SCZWLHUXUPQTME-MFKUBSTISA-N 0 0 458.967 4.939 50 30 JJEARN CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccc(Cl)cc1 ZINC000008637025 520721760 /nfs/dbraw/zinc/72/17/60/520721760.db2.gz CRARYNKPJLBJLF-UHFFFAOYSA-N 0 0 463.921 4.557 50 30 JJEARN CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1cccc(Cl)c1 ZINC000008637273 520723601 /nfs/dbraw/zinc/72/36/01/520723601.db2.gz YMMQQAVYJXPPDV-UHFFFAOYSA-N 0 0 463.921 4.557 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009235799 520774352 /nfs/dbraw/zinc/77/43/52/520774352.db2.gz CVOGHHDOBIADRR-HXUWFJFHSA-N 0 0 468.506 4.786 50 30 JJEARN CCOc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)c(OC)c2)C3)ccc1O ZINC000033321145 520778251 /nfs/dbraw/zinc/77/82/51/520778251.db2.gz YOCMAWAFLISKBV-VOIUYBSRSA-N 0 0 462.502 4.760 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCOC)ccc1O ZINC000009272267 520783314 /nfs/dbraw/zinc/78/33/14/520783314.db2.gz MDBJEYIGGSHTSB-VWLOTQADSA-N 0 0 497.588 4.749 50 30 JJEARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2cc(CN3CCOCC3)cs2)C2=C(CC(C)(C)CC2=O)N1 ZINC000012402808 520810315 /nfs/dbraw/zinc/81/03/15/520810315.db2.gz LEJXQUHOJSSIMQ-SANMLTNESA-N 0 0 491.657 4.823 50 30 JJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 ZINC000019781690 520818389 /nfs/dbraw/zinc/81/83/89/520818389.db2.gz ZIMSMXOLLAPVIU-JOCHJYFZSA-N 0 0 453.922 4.900 50 30 biogenic JJEARN CCOc1ccc(-c2nc(COC(=O)/C=C\c3ccc(OCC#N)c(OC)c3)cs2)cc1OC ZINC000033497287 520818544 /nfs/dbraw/zinc/81/85/44/520818544.db2.gz BANFUTSEXAIABT-POHAHGRESA-N 0 0 480.542 4.885 50 30 JJEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000003639447 520821639 /nfs/dbraw/zinc/82/16/39/520821639.db2.gz HXMKZNQBTSRVOB-KOSHJBKYSA-N 0 0 496.585 4.986 50 30 JJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001213173 520825247 /nfs/dbraw/zinc/82/52/47/520825247.db2.gz WSUPHLAFYZQHLX-VFNWGFHPSA-N 0 0 474.941 4.574 50 30 JJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(CCCC2=O)N1 ZINC000001203300 520825852 /nfs/dbraw/zinc/82/58/52/520825852.db2.gz ITXVFIMQXIDQMQ-YIXXDRMTSA-N 0 0 473.569 4.956 50 30 JJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 ZINC000019761793 520825947 /nfs/dbraw/zinc/82/59/47/520825947.db2.gz HXECXALATMHGLK-QVKFZJNVSA-N 0 0 474.395 4.775 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000009379713 520860951 /nfs/dbraw/zinc/86/09/51/520860951.db2.gz RKOOSLFNZZVIFJ-QHCPKHFHSA-N 0 0 482.533 4.697 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009244026 520862630 /nfs/dbraw/zinc/86/26/30/520862630.db2.gz TZXQZFXPXSPNHK-VWLOTQADSA-N 0 0 488.540 4.753 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCCc2c(C)nn(C)c2C)Nc2cc(C)ccc2C)cc1OCC ZINC000032973576 520873955 /nfs/dbraw/zinc/87/39/55/520873955.db2.gz WMMNBFVRFLPLQT-UHFFFAOYSA-N 0 0 491.636 4.892 50 30 JJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000012467822 520880132 /nfs/dbraw/zinc/88/01/32/520880132.db2.gz PRSKJHGISOJUOT-RUZDIDTESA-N 0 0 471.557 4.633 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009302059 520884695 /nfs/dbraw/zinc/88/46/95/520884695.db2.gz MIJIDWUDQLPAMK-NRFANRHFSA-N 0 0 480.542 4.656 50 30 JJEARN CCN(CC)c1nc(N=NCc2ccc(N(C)C)cc2)nc(Nc2ccc(C)c(Cl)c2)n1 ZINC000006078551 520928600 /nfs/dbraw/zinc/92/86/00/520928600.db2.gz UUWAXONBIVRGCO-MFKUBSTISA-N 0 0 452.994 4.935 50 30 JJEARN CCOC(=O)N[C@]1(C(F)(F)F)C(=O)N(c2ccc(F)c(Cl)c2)C2=C1C(=O)CC(C)(C)C2 ZINC000012413588 520995002 /nfs/dbraw/zinc/99/50/02/520995002.db2.gz AKABHGRRYNTOEP-IBGZPJMESA-N 0 0 462.827 4.516 50 30 JJEARN CCOc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 ZINC000000678263 521024240 /nfs/dbraw/zinc/02/42/40/521024240.db2.gz IZNVVNFHYOMRPF-UHFFFAOYSA-N 0 0 495.626 4.707 50 30 JJEARN CCOc1ccc(NC(=NC(=O)c2ccc(OCC)c(OCC)c2)NCc2c(C)nn(C)c2C)cc1 ZINC000032972517 521032509 /nfs/dbraw/zinc/03/25/09/521032509.db2.gz OSBXCFCPTKIYJH-UHFFFAOYSA-N 0 0 493.608 4.631 50 30 JJEARN CCC(=O)C1=C(c2ccc(C)cc2)N(C(=O)CC)n2c(Cc3ccc(OC)cc3)nnc2S1 ZINC000009737529 521069244 /nfs/dbraw/zinc/06/92/44/521069244.db2.gz OZYWVLOHXIXHGR-UHFFFAOYSA-N 0 0 462.575 4.514 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000004763217 521236827 /nfs/dbraw/zinc/23/68/27/521236827.db2.gz OVJPPXCLWMJCQJ-DQXHVOOISA-N 0 0 495.616 4.964 50 30 JJEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC)[C@@H]3c2cccs2)cc1OC ZINC000009805157 521241034 /nfs/dbraw/zinc/24/10/34/521241034.db2.gz HQWLGOCNXDUKKO-QYBDOPJKSA-N 0 0 497.613 4.707 50 30 JJEARN CCOc1ccc([C@@H]2c3c(C)nn(-c4nc(C)cc(C)n4)c3NC3=C2C(=O)CCC3)cc1OC ZINC000009373064 521248709 /nfs/dbraw/zinc/24/87/09/521248709.db2.gz HGQRTOWSXSCNBO-HSZRJFAPSA-N 0 0 459.550 4.559 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009239921 521267309 /nfs/dbraw/zinc/26/73/09/521267309.db2.gz AXNUAAJAABDUQA-DEOSSOPVSA-N 0 0 458.514 4.576 50 30 JJEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC)[C@@H]3c2cccs2)cc1OC ZINC000009805156 521270045 /nfs/dbraw/zinc/27/00/45/521270045.db2.gz HQWLGOCNXDUKKO-DWXRJYCRSA-N 0 0 497.613 4.707 50 30 JJEARN CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1ccc(NC(C)=O)cc1 ZINC000012410983 521311683 /nfs/dbraw/zinc/31/16/83/521311683.db2.gz PEWOYNWPDDTBFI-LGJNPRDNSA-N 0 0 477.590 4.644 50 30 JJEARN CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F ZINC000002050118 521347323 /nfs/dbraw/zinc/34/73/23/521347323.db2.gz OVMXHDFUNCJKKV-NRFANRHFSA-N 0 0 465.497 4.552 50 30 JJEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009424528 521413930 /nfs/dbraw/zinc/41/39/30/521413930.db2.gz STGZQEYPKUZQCD-VOIUYBSRSA-N 0 0 459.498 4.780 50 30 JJEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000015837304 521425039 /nfs/dbraw/zinc/42/50/39/521425039.db2.gz QSWAQAJFVLQKCH-GKVSMKOHSA-N 0 0 470.525 4.582 50 30 JJEARN CCOC(=O)c1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2CC)cc1 ZINC000015946629 521463609 /nfs/dbraw/zinc/46/36/09/521463609.db2.gz ANLSZFRDTRNBIM-WWFGDGOQSA-N 0 0 469.588 4.866 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2F)cc1 ZINC000006195144 521481773 /nfs/dbraw/zinc/48/17/73/521481773.db2.gz FARMIPUSBZICOF-QHCPKHFHSA-N 0 0 475.472 4.794 50 30 JJEARN CCOC(=O)c1ccc(NC=C2C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1 ZINC000020575859 521481886 /nfs/dbraw/zinc/48/18/86/521481886.db2.gz QTJDOURMSZMZBD-MOSHPQCFSA-N 0 0 486.546 4.550 50 30 JJEARN CCOC(=O)c1ccc(NC(=O)COc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2)C3=O)cc1 ZINC000006162691 521496918 /nfs/dbraw/zinc/49/69/18/521496918.db2.gz HKOSIRYEQOFCCP-OYKKKHCWSA-N 0 0 473.481 4.506 50 30 JJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000009850701 521529670 /nfs/dbraw/zinc/52/96/70/521529670.db2.gz CHOSNIIZBOBXBQ-YIGGXCJMSA-N 0 0 483.924 4.843 50 30 JJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccccc1Br ZINC000016247981 521533487 /nfs/dbraw/zinc/53/34/87/521533487.db2.gz AXIUMDFXLDOILG-JJXNMMKVSA-N 0 0 450.333 4.568 50 30 JJEARN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1Cc1cccnc1 ZINC000009380666 521590787 /nfs/dbraw/zinc/59/07/87/521590787.db2.gz GFEFFXAEOQGNMD-DEOSSOPVSA-N 0 0 458.514 4.576 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccccc2)nc1C ZINC000006195080 521611665 /nfs/dbraw/zinc/61/16/65/521611665.db2.gz AQLGXKSULZXDBT-HXUWFJFHSA-N 0 0 492.553 4.728 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc(F)c(Cl)c2)c(C)n1 ZINC000032973030 521650891 /nfs/dbraw/zinc/65/08/91/521650891.db2.gz QGFSGEGVFOGYNH-UHFFFAOYSA-N 0 0 470.980 4.858 50 30 JJEARN CC[NH+]1CCN(c2ccc(/N=C/c3cc(Br)c([O-])c(Br)c3)cc2)CC1 ZINC000009934836 521697647 /nfs/dbraw/zinc/69/76/47/521697647.db2.gz XDPWOQSFSUSBBG-LPYMAVHISA-N 0 0 467.205 4.810 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 ZINC000002926223 521709543 /nfs/dbraw/zinc/70/95/43/521709543.db2.gz WGUQXBFDKCRWSU-LJQANCHMSA-N 0 0 450.398 4.713 50 30 JJEARN CN(C)S(=O)(=O)c1ccc(-c2csc(N=NCc3ccc(Cl)cc3Cl)n2)cc1 ZINC000009019674 521973892 /nfs/dbraw/zinc/97/38/92/521973892.db2.gz HTUOPPZBYBGINQ-UFFVCSGVSA-N 0 0 455.392 4.813 50 30 JJEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1Cl ZINC000002529690 521989313 /nfs/dbraw/zinc/98/93/13/521989313.db2.gz QIHDZLNYNRZPLQ-ZMOGYAJESA-N 0 0 479.341 4.534 50 30 JJEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OCc1ccccc1C ZINC000016184159 521989518 /nfs/dbraw/zinc/98/95/18/521989518.db2.gz BHFFJLODYOENNT-ZVHZXABRSA-N 0 0 489.391 4.658 50 30 JJEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc(Br)c1O ZINC000009067883 522002999 /nfs/dbraw/zinc/00/29/99/522002999.db2.gz ANLOIGVTACEISF-IFRROFPPSA-N 0 0 474.167 4.900 50 30 JJEARN COC(=O)c1ccc(COc2ccc3ccccc3c2/C=N/n2c(SC)nnc2C(F)F)o1 ZINC000002791740 522045909 /nfs/dbraw/zinc/04/59/09/522045909.db2.gz BZELVXKBOHJXQS-OPEKNORGSA-N 0 0 472.473 4.932 50 30 JJEARN COC(=O)c1ccc(Cl)c(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)c1 ZINC000002995390 522054666 /nfs/dbraw/zinc/05/46/66/522054666.db2.gz ZRAWYRRUBUGYEC-KBKYJPHKSA-N 0 0 467.934 4.919 50 30 JJEARN COc1cc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000010911902 522172283 /nfs/dbraw/zinc/17/22/83/522172283.db2.gz HKIHZHYAUJSKSD-LFVRLGFBSA-N 0 0 489.912 4.649 50 30 JJEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC)cc1)O2 ZINC000016741242 522180030 /nfs/dbraw/zinc/18/00/30/522180030.db2.gz ISLUWLHGRWWNRI-IWIPYMOSSA-N 0 0 452.466 4.951 50 30 JJEARN COc1cc(NC=C2C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc(OC)c1 ZINC000020575714 522628834 /nfs/dbraw/zinc/62/88/34/522628834.db2.gz DFGMQWSZEFFPAH-BKUYFWCQSA-N 0 0 470.572 4.560 50 30 JJEARN COc1cc(OC)c([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4C)nn32)cc1OC ZINC000009597501 522834829 /nfs/dbraw/zinc/83/48/29/522834829.db2.gz FGXQAFXDIJUXTH-DEOSSOPVSA-N 0 0 492.601 4.927 50 30 JJEARN COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2ccc(OC)c(OC)c2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000009731799 522838332 /nfs/dbraw/zinc/83/83/32/522838332.db2.gz NRUZJWGZVBFKDQ-XMMPIXPASA-N 0 0 490.560 4.638 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1c[nH]nc1-c1ccccc1 ZINC000001032767 522881017 /nfs/dbraw/zinc/88/10/17/522881017.db2.gz HTXAKQKFMNDRDX-UUOWRZLLSA-N 0 0 457.505 4.750 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(N2CCOCC2)cc1 ZINC000020500009 522881640 /nfs/dbraw/zinc/88/16/40/522881640.db2.gz OZFVQDOIUIRIAA-SIBVEZHUSA-N 0 0 493.003 4.711 50 30 JJEARN COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000019770372 522914830 /nfs/dbraw/zinc/91/48/30/522914830.db2.gz IRZBQLBKDIJUTD-FQRUVTKNSA-N 0 0 461.558 4.962 50 30 JJEARN COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000009280994 522919371 /nfs/dbraw/zinc/91/93/71/522919371.db2.gz DKWOLZGBSVLMAR-RUZDIDTESA-N 0 0 488.540 4.609 50 30 JJEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4Cl)nn32)ccc1O ZINC000001282974 522922151 /nfs/dbraw/zinc/92/21/51/522922151.db2.gz COKPFIWQSIJDFJ-OAQYLSRUSA-N 0 0 468.966 4.960 50 30 JJEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c(OC)cc1Br ZINC000009559939 522923455 /nfs/dbraw/zinc/92/34/55/522923455.db2.gz MYRYHSYEPLQZLX-BBRMVZONSA-N 0 0 474.326 4.610 50 30 JJEARN COc1cc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(=O)C32)cc(OC)c1OC ZINC000012409826 522930786 /nfs/dbraw/zinc/93/07/86/522930786.db2.gz DEKWPOHLNHIAFT-ASSNKEHSSA-N 0 0 482.924 4.728 50 30 JJEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c(OC)cc1Br ZINC000009559940 522959421 /nfs/dbraw/zinc/95/94/21/522959421.db2.gz MYRYHSYEPLQZLX-XJKSGUPXSA-N 0 0 474.326 4.610 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C)cc1 ZINC000009357330 523279302 /nfs/dbraw/zinc/27/93/02/523279302.db2.gz YFPNHSXZAAXGTE-XMMPIXPASA-N 0 0 451.563 4.953 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000009461207 523280406 /nfs/dbraw/zinc/28/04/06/523280406.db2.gz GJPWEUWRZPWYMO-SANMLTNESA-N 0 0 487.552 4.894 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009379948 523280542 /nfs/dbraw/zinc/28/05/42/523280542.db2.gz XHRUMLVREXUYJM-FQEVSTJZSA-N 0 0 464.345 4.925 50 30 JJEARN COc1ccc(-n2c(C)c(C)c3c4nc(CO/N=C/c5ccccc5Cl)nn4cnc32)cc1 ZINC000009411135 523311873 /nfs/dbraw/zinc/31/18/73/523311873.db2.gz MHOCFVDBPPZOTD-KKMKTNMSSA-N 0 0 460.925 4.898 50 30 JJEARN COc1ccc(/C=C/C(=O)Oc2ccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1 ZINC000016699720 523400127 /nfs/dbraw/zinc/40/01/27/523400127.db2.gz OLBONOUSRCHUQU-AVRDFADOSA-N 0 0 467.525 4.862 50 30 JJEARN CC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000009216845 523423295 /nfs/dbraw/zinc/42/32/95/523423295.db2.gz AYXDYSHKRLQVQM-MIBLDLCBSA-N 0 0 464.360 4.841 50 30 JJEARN COc1ccc(/C=N/N=C2/NC(=O)/C(=C\c3cc([N+](=O)[O-])c(Cl)cc3Cl)S2)cc1 ZINC000014922333 523440789 /nfs/dbraw/zinc/44/07/89/523440789.db2.gz QAYNULURDJRAHT-ISPVLGMOSA-N 0 0 451.291 4.504 50 30 JJEARN COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@H]4c2ccccc2)cc1 ZINC000009209657 523452320 /nfs/dbraw/zinc/45/23/20/523452320.db2.gz XCCFIGMDZNBJLG-GHSKZQDZSA-N 0 0 479.496 4.675 50 30 JJEARN CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)S(=O)(=O)c1cccc(C#N)c1 ZINC000008936098 523491974 /nfs/dbraw/zinc/49/19/74/523491974.db2.gz BFFQDJMUOHAVDO-UHFFFAOYSA-N 0 0 476.989 4.944 50 30 JJEARN COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000009359676 523542105 /nfs/dbraw/zinc/54/21/05/523542105.db2.gz WTFLRTVVMCOBEP-UUILKARUSA-N 0 0 463.442 4.736 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(Br)cc2)cc1F ZINC000016731194 523565548 /nfs/dbraw/zinc/56/55/48/523565548.db2.gz NIKJBPXYPMDRHU-NRFANRHFSA-N 0 0 497.320 4.770 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000009065347 523569671 /nfs/dbraw/zinc/56/96/71/523569671.db2.gz YUGHKNQUKOSREU-FQEVSTJZSA-N 0 0 480.542 4.569 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2OC)cc1 ZINC000009301925 523569947 /nfs/dbraw/zinc/56/99/47/523569947.db2.gz TYVFELBHTBBKTA-FQEVSTJZSA-N 0 0 450.516 4.560 50 30 JJEARN COc1ccc(C(=O)C2=CN(c3cc(OC)cc(OC)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984374 523571974 /nfs/dbraw/zinc/57/19/74/523571974.db2.gz PAXPAIBFOFELLP-UHFFFAOYSA-N 0 0 469.490 4.501 50 30 JJEARN COc1ccc(C(=O)C2=CN(c3ccc(C)cc3)c3cc(F)ccc3S2(=O)=O)cc1OC ZINC000032984502 523572124 /nfs/dbraw/zinc/57/21/24/523572124.db2.gz QEVKPZZJNFJKLN-UHFFFAOYSA-N 0 0 453.491 4.801 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2ccc(OC)c(OC)c2)c1C ZINC000032971783 523635947 /nfs/dbraw/zinc/63/59/47/523635947.db2.gz XYHWOGADMOQTRU-UHFFFAOYSA-N 0 0 463.582 4.552 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(C)c2)Nc2cc(Cl)ccc2OC)c1C ZINC000032971876 523640379 /nfs/dbraw/zinc/64/03/79/523640379.db2.gz BWSGFZZPRFOOCL-UHFFFAOYSA-N 0 0 453.974 4.888 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(-c2ccccc2)cc1 ZINC000020387591 523662356 /nfs/dbraw/zinc/66/23/56/523662356.db2.gz MNEBSHCWBGSCNJ-XPEQFSOGSA-N 0 0 473.569 4.918 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1OC(C)C ZINC000020569615 523666712 /nfs/dbraw/zinc/66/67/12/523666712.db2.gz SLVBSYBTZLOGHB-LAMXGVLKSA-N 0 0 495.616 4.963 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1OC(C)C ZINC000020385603 523666912 /nfs/dbraw/zinc/66/69/12/523666912.db2.gz KDLZEBWBENHNAW-LZGLPUDESA-N 0 0 481.589 4.573 50 30 JJEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(I)cc1 ZINC000009122403 523699996 /nfs/dbraw/zinc/69/99/96/523699996.db2.gz HXZLZZSYXBSRGE-YUCJCZDXSA-N 0 0 499.761 4.535 50 30 JJEARN CN1C(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000009906748 523723879 /nfs/dbraw/zinc/72/38/79/523723879.db2.gz KZRLUYFLVBHNAH-VGLIXDPASA-N 0 0 499.761 4.535 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000009370839 523793936 /nfs/dbraw/zinc/79/39/36/523793936.db2.gz KQYMZCICOQXRCU-DEOSSOPVSA-N 0 0 459.498 4.712 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(O)c1 ZINC000009463484 523795498 /nfs/dbraw/zinc/79/54/98/523795498.db2.gz ZVROZQQQHBJPBO-VWLOTQADSA-N 0 0 473.525 4.504 50 30 JJEARN COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F ZINC000012417847 523826981 /nfs/dbraw/zinc/82/69/81/523826981.db2.gz XTBRSNHZJIOJLS-BIBXISHDSA-N 0 0 485.915 4.671 50 30 JJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)cc1OC ZINC000001413319 523943592 /nfs/dbraw/zinc/94/35/92/523943592.db2.gz OMALEPLFWKSRED-DEOSSOPVSA-N 0 0 479.479 4.803 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(C)cc1 ZINC000004068001 523968934 /nfs/dbraw/zinc/96/89/34/523968934.db2.gz SVVFUVLLYKPOAI-HFZDXXHNSA-N 0 0 461.558 4.555 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000002731827 523969653 /nfs/dbraw/zinc/96/96/53/523969653.db2.gz DRABEIVYPHNGCU-SSOJOUAXSA-N 0 0 495.959 4.620 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(C)cc1 ZINC000004068003 523969775 /nfs/dbraw/zinc/96/97/75/523969775.db2.gz SVVFUVLLYKPOAI-QFQXNSOFSA-N 0 0 461.558 4.555 50 30 JJEARN COc1ccc(CN=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000016677558 524017327 /nfs/dbraw/zinc/01/73/27/524017327.db2.gz LLOZQNLJJFFGHV-QFIPXVFZSA-N 0 0 463.534 4.677 50 30 JJEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1 ZINC000018177838 524035513 /nfs/dbraw/zinc/03/55/13/524035513.db2.gz PRNAIWNJQUFESY-JXXQQCOQSA-N 0 0 494.591 4.678 50 30 JJEARN CNC(=O)[C@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2cccc(C(F)(F)F)c2)S1 ZINC000009763273 524110362 /nfs/dbraw/zinc/11/03/62/524110362.db2.gz BJKCMIHLGNDQQK-ODUMHZPLSA-N 0 0 469.916 4.669 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009354296 524111998 /nfs/dbraw/zinc/11/19/98/524111998.db2.gz XTOBCWPYTYPXTI-SSOJOUAXSA-N 0 0 455.510 4.797 50 30 JJEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2ccc(C)o2)c1 ZINC000009434940 524113430 /nfs/dbraw/zinc/11/34/30/524113430.db2.gz IJXRKNQYRYTPET-DCFHFQCYSA-N 0 0 479.573 4.926 50 30 JJEARN COc1ccc(Cl)cc1NC=C1C(=O)c2ccccc2N(Cc2ccccc2)S1(=O)=O ZINC000020558892 524216287 /nfs/dbraw/zinc/21/62/87/524216287.db2.gz XOQMBKPBUNZCRE-HYARGMPZSA-N 0 0 454.935 4.835 50 30 JJEARN COc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCc2ccccc2C#N)cc1OC ZINC000018281708 524226797 /nfs/dbraw/zinc/22/67/97/524226797.db2.gz GGGQNPCWOJOBIZ-UHFFFAOYSA-N 0 0 480.904 4.603 50 30 JJEARN COc1ccc(NC(=NC(=O)c2cccc(C)c2)NCCc2c[nH]c3ccccc23)cc1OC ZINC000032943111 524377875 /nfs/dbraw/zinc/37/78/75/524377875.db2.gz UWRIKFYCGQOWGX-UHFFFAOYSA-N 0 0 456.546 4.934 50 30 biogenic JJEARN Cc1ccc(CNC=C2C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000020558993 524426501 /nfs/dbraw/zinc/42/65/01/524426501.db2.gz FZNCBLKDAXQDBL-HZHRSRAPSA-N 0 0 452.963 4.812 50 30 JJEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNCc3ccccc3Cl)S2(=O)=O)cc1 ZINC000020575698 524486676 /nfs/dbraw/zinc/48/66/76/524486676.db2.gz TYEOOFPSJRQCBZ-MOSHPQCFSA-N 0 0 458.992 4.874 50 30 JJEARN C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000009459294 524533032 /nfs/dbraw/zinc/53/30/32/524533032.db2.gz YRWFPOQVLXIBAB-NNSKLCRTSA-N 0 0 480.547 4.939 50 30 JJEARN Cc1cccc(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]CCc3ccccc3)C[C@@H]2C)c1 ZINC000015786621 524543981 /nfs/dbraw/zinc/54/39/81/524543981.db2.gz SCUVQGCGKLNARH-QFIPXVFZSA-N 0 0 456.590 4.724 50 30 JJEARN Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)Nc3ccccc3C#N)c2)cc1 ZINC000033037927 524562538 /nfs/dbraw/zinc/56/25/38/524562538.db2.gz ZNXQYPSLPSHVIV-UHFFFAOYSA-N 0 0 481.581 4.713 50 30 JJEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 ZINC000009041167 524610137 /nfs/dbraw/zinc/61/01/37/524610137.db2.gz YHFINHZEAGCZDF-NMLDKSGZSA-N 0 0 471.888 4.958 50 30 JJEARN COc1ccccc1NC(=S)N/N=C1\C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21 ZINC000003041196 524633240 /nfs/dbraw/zinc/63/32/40/524633240.db2.gz QKPSPCHMSWYQSU-MEFGMAGPSA-N 0 0 468.941 4.725 50 30 JJEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000009524338 524647648 /nfs/dbraw/zinc/64/76/48/524647648.db2.gz ZEGAMHMMDRANCU-FQEVSTJZSA-N 0 0 458.587 4.966 50 30 JJEARN COc1ccc(Nc2nc(N=NCc3cc(Br)ccc3OC)nc(C)c2[N+](=O)[O-])cc1 ZINC000016675535 524716776 /nfs/dbraw/zinc/71/67/76/524716776.db2.gz UYRWHPXWUGKJNV-SSDVNMTOSA-N 0 0 487.314 4.663 50 30 JJEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000009243081 524747372 /nfs/dbraw/zinc/74/73/72/524747372.db2.gz CZBNNLXZOKGWAI-RUZDIDTESA-N 0 0 472.541 4.904 50 30 JJEARN COc1ccc(OC)c(NC=C2C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)c1 ZINC000020575683 524843456 /nfs/dbraw/zinc/84/34/56/524843456.db2.gz UQTLSWLTEABNEX-BKUYFWCQSA-N 0 0 470.572 4.560 50 30 JJEARN COc1ccc(OC)c([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)c(OC)c2)C3)c1 ZINC000033321120 524920630 /nfs/dbraw/zinc/92/06/30/524920630.db2.gz QWWNPMXJFFJWMQ-MYYSRTQBSA-N 0 0 462.502 4.673 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000009425201 524977111 /nfs/dbraw/zinc/97/71/11/524977111.db2.gz UGTUNAMVVAXXPI-SSOJOUAXSA-N 0 0 484.508 4.739 50 30 JJEARN Cc1ccccc1C(=O)N1CCN(c2oc(-c3ccc(COc4ccccc4)o3)nc2C#N)CC1 ZINC000033011552 525049116 /nfs/dbraw/zinc/04/91/16/525049116.db2.gz LNRJCPVNSQPLJW-UHFFFAOYSA-N 0 0 468.513 4.656 50 30 JJEARN COc1ccc([C@@H](C#N)N2CCN(C(=O)CSc3c(Cl)cccc3Cl)CC2)cc1 ZINC000012926917 525115468 /nfs/dbraw/zinc/11/54/68/525115468.db2.gz LOGACLJQZIIPEE-LJQANCHMSA-N 0 0 450.391 4.503 50 30 JJEARN COc1ccc([C@@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@@](C)(O)[C@@H]2C(C)=O)cc1 ZINC000000707579 525224797 /nfs/dbraw/zinc/22/47/97/525224797.db2.gz FFFRFJNTNOZHDD-WXFUMESZSA-N 0 0 472.379 4.856 50 30 JJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(F)cc4)nn32)cc1OC ZINC000009597399 525226935 /nfs/dbraw/zinc/22/69/35/525226935.db2.gz APWRRBSLMUQYRR-JOCHJYFZSA-N 0 0 466.538 4.749 50 30 JJEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4ccc(OC)c(OC)c4)nn32)cc1 ZINC000017242712 525227240 /nfs/dbraw/zinc/22/72/40/525227240.db2.gz 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O=C1c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2O/C1=C\c1ccccc1 ZINC000009419551 527122302 /nfs/dbraw/zinc/12/23/02/527122302.db2.gz UHMCFLWMTXYPNI-NDENLUEZSA-N 0 0 457.301 4.833 50 30 JJEARN O=C1c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2O/C1=C\c1cc(Cl)cc2c1OCOC2 ZINC000009485525 527124345 /nfs/dbraw/zinc/12/43/45/527124345.db2.gz IVWJJEDNFNGCLV-NKVSQWTQSA-N 0 0 488.876 4.730 50 30 JJEARN O=C1c2ccc(OS(=O)(=O)c3ccccc3)cc2O/C1=C\c1cc(Cl)cc2c1OCOC2 ZINC000009531784 527124960 /nfs/dbraw/zinc/12/49/60/527124960.db2.gz QPMQKFQKGSCGOT-FBHDLOMBSA-N 0 0 470.886 4.590 50 30 JJEARN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000009282420 527175383 /nfs/dbraw/zinc/17/53/83/527175383.db2.gz NPKFBXJOMMAOGL-VWLOTQADSA-N 0 0 483.572 4.631 50 30 JJEARN O=C(NC1CCCCC1)N(Cc1ccco1)C[C@H](O)CON=C1c2ccccc2-c2ccccc21 ZINC000017200450 527513030 /nfs/dbraw/zinc/51/30/30/527513030.db2.gz RBQCJSXXEVUQPW-NRFANRHFSA-N 0 0 473.573 4.934 50 30 JJEARN O=C(/C(=N\Nc1ccc(Br)cc1)Sc1nnnn1-c1ccccc1)c1ccccc1 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/nfs/dbraw/zinc/53/95/76/536539576.db2.gz QPWCNEQRTOTNGM-SBXHHDGASA-N 0 0 461.514 4.625 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000096451898 536659859 /nfs/dbraw/zinc/65/98/59/536659859.db2.gz XLUMWVLYLPMDPF-JOPVOSQUSA-N 0 0 456.454 4.786 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(OC)c1 ZINC000102715535 536854773 /nfs/dbraw/zinc/85/47/73/536854773.db2.gz IVHJBZXRTOFAGJ-CJJGVWJISA-N 0 0 487.552 4.651 50 30 JJEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1 ZINC000000625759 553714203 /nfs/dbraw/zinc/71/42/03/553714203.db2.gz ULNFDEUIBFLFKB-PKOBYXMFSA-N 0 0 476.754 4.860 50 30 JJEARN C=C(C)Cn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2sc3c(c2c1=O)CCC3 ZINC000000641567 553723922 /nfs/dbraw/zinc/72/39/22/553723922.db2.gz MZHSNGDIPVDFTO-UHFFFAOYSA-N 0 0 455.605 4.571 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000651961 553733137 /nfs/dbraw/zinc/73/31/37/553733137.db2.gz RMQYFQSWFITQQO-OPAMFIHVSA-N 0 0 452.894 4.783 50 30 JJEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Br)cc1 ZINC000000657577 553737097 /nfs/dbraw/zinc/73/70/97/553737097.db2.gz BSDQOBSPWCUBEH-BUVRLJJBSA-N 0 0 489.391 4.739 50 30 JJEARN COc1c(O)ccc([C@H]2NC(=O)N(CCc3ccccc3)C(c3ccccc3)=C2C(C)=O)c1[N+](=O)[O-] ZINC000000696028 553760165 /nfs/dbraw/zinc/76/01/65/553760165.db2.gz YBBIMJGHLRBCQH-HSZRJFAPSA-N 0 0 487.512 4.618 50 30 JJEARN COC(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000705279 553763271 /nfs/dbraw/zinc/76/32/71/553763271.db2.gz SAQQLUBQEYUDMW-UHFFFAOYSA-N 0 0 468.546 4.647 50 30 biogenic JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1coc2ccccc2c1=O ZINC000000717512 553769610 /nfs/dbraw/zinc/76/96/10/553769610.db2.gz BSWUDWZNHPCJCI-IQMFZBJNSA-N 0 0 461.539 4.779 50 30 JJEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 ZINC000000819871 553785869 /nfs/dbraw/zinc/78/58/69/553785869.db2.gz ACGWKFIIDBMNER-GOSISDBHSA-N 0 0 478.383 4.721 50 30 JJEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 ZINC000000836112 553791698 /nfs/dbraw/zinc/79/16/98/553791698.db2.gz VUZMQDYNFPBTFX-INIZCTEOSA-N 0 0 451.114 4.701 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000847999 553797021 /nfs/dbraw/zinc/79/70/21/553797021.db2.gz UUEVMBRVIUIASZ-UWJYYQICSA-N 0 0 474.395 4.775 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000863384 553803582 /nfs/dbraw/zinc/80/35/82/553803582.db2.gz WCYGVCMXEOAWEC-BVZFJXPGSA-N 0 0 492.528 4.537 50 30 JJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000000864421 553804093 /nfs/dbraw/zinc/80/40/93/553804093.db2.gz UAHDZDAWDJHHNZ-QUCCMNQESA-N 0 0 456.336 4.515 50 30 JJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000909398 553840920 /nfs/dbraw/zinc/84/09/20/553840920.db2.gz JKOMXXWZJUZSHZ-MWTRTKDXSA-N 0 0 451.544 4.790 50 30 JJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)sc2C1 ZINC000000956406 553884253 /nfs/dbraw/zinc/88/42/53/553884253.db2.gz CFHKVIIZIKKBEB-ZHRRBRCNSA-N 0 0 469.566 4.591 50 30 JJEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000969826 553886933 /nfs/dbraw/zinc/88/69/33/553886933.db2.gz IMNFLFPNACHJLM-YTFSRNRJSA-N 0 0 487.350 4.756 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000001001877 553898883 /nfs/dbraw/zinc/89/88/83/553898883.db2.gz SSWIPWROGPGMBU-QHCPKHFHSA-N 0 0 482.920 4.968 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1c[nH]nc1-c1ccc(F)cc1 ZINC000001032760 553901061 /nfs/dbraw/zinc/90/10/61/553901061.db2.gz HTYYVROYIOLBPS-MZNJEOGPSA-N 0 0 475.495 4.890 50 30 JJEARN C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)c1ccc(OC)cc1 ZINC000001064883 553903671 /nfs/dbraw/zinc/90/36/71/553903671.db2.gz YORMOVBRGUIYPU-UHFFFAOYSA-N 0 0 453.564 4.734 50 30 JJEARN CCOC(=O)[C@@H]1C(=O)C=C(Nc2sc3c(c2C#N)CCCC3)C[C@@H]1c1cccc(OC)c1 ZINC000001080032 553905108 /nfs/dbraw/zinc/90/51/08/553905108.db2.gz IYXTTZOYQDXORX-XXBNENTESA-N 0 0 450.560 4.739 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)cc1Cl ZINC000001109442 553909119 /nfs/dbraw/zinc/90/91/19/553909119.db2.gz FHANJDVOMDGEES-OAQYLSRUSA-N 0 0 452.869 4.661 50 30 JJEARN Cc1cc(C)n(-c2nnc(C)n2/N=C/c2cc(Br)ccc2OCc2ccccc2)n1 ZINC000001117699 553910908 /nfs/dbraw/zinc/91/09/08/553910908.db2.gz NAHHPNZAFKIIEJ-ZMOGYAJESA-N 0 0 465.355 4.613 50 30 JJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001184367 553930307 /nfs/dbraw/zinc/93/03/07/553930307.db2.gz OLJMLEWBWNCCTG-OPAMFIHVSA-N 0 0 452.532 4.970 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000001201487 553931431 /nfs/dbraw/zinc/93/14/31/553931431.db2.gz FGHMVIQHOAFHHR-IQMFZBJNSA-N 0 0 451.906 4.603 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000001243708 553937372 /nfs/dbraw/zinc/93/73/72/553937372.db2.gz JFYNPXUERYYUAF-UHFFFAOYSA-N 0 0 455.605 4.535 50 30 JJEARN COc1cccc(C(=O)C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccccc2)c1 ZINC000001413323 553967536 /nfs/dbraw/zinc/96/75/36/553967536.db2.gz WNQJCQUWANEGGW-VWLOTQADSA-N 0 0 473.525 4.533 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000001413516 553968270 /nfs/dbraw/zinc/96/82/70/553968270.db2.gz BKLWLDLCKXMOIV-SANMLTNESA-N 0 0 498.535 4.712 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1 ZINC000001414764 553969106 /nfs/dbraw/zinc/96/91/06/553969106.db2.gz FMSHHLAVEISHGW-XMMPIXPASA-N 0 0 456.473 4.834 50 30 JJEARN CCOC(=O)C1=C(N)N(c2cccc(C)c2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1 ZINC000001436914 553972008 /nfs/dbraw/zinc/97/20/08/553972008.db2.gz PWPJGIJFLGFKJP-HSZRJFAPSA-N 0 0 460.574 4.984 50 30 JJEARN O=C1N/C(=N\N=C\c2ccccc2OC(F)F)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000001452952 553974097 /nfs/dbraw/zinc/97/40/97/553974097.db2.gz HCFKCVPPKKUMMP-BYXSLANXSA-N 0 0 457.474 4.767 50 30 JJEARN CCOc1cccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1 ZINC000001460096 553975003 /nfs/dbraw/zinc/97/50/03/553975003.db2.gz SOENZDAZVKEGQM-WQWSHVPRSA-N 0 0 495.616 4.964 50 30 JJEARN C=CCn1c(SCC(=O)Nc2sccc2C#N)nc2scc(-c3ccccc3)c2c1=O ZINC000001772356 553987187 /nfs/dbraw/zinc/98/71/87/553987187.db2.gz WPEFCWWPFKTKPK-UHFFFAOYSA-N 0 0 464.597 4.975 50 30 JJEARN C=CCNC(=S)NNc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 ZINC000001806019 553991779 /nfs/dbraw/zinc/99/17/79/553991779.db2.gz YEKSBAKGAJELGQ-UHFFFAOYSA-N 0 0 485.657 4.694 50 30 JJEARN CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F ZINC000002050079 554010185 /nfs/dbraw/zinc/01/01/85/554010185.db2.gz SZVDQYQOEDZSCB-HXUWFJFHSA-N 0 0 485.915 4.816 50 30 biogenic JJEARN CCOC(=O)[C@](NC(=O)c1c(F)cccc1F)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000002050587 554010773 /nfs/dbraw/zinc/01/07/73/554010773.db2.gz PNEMSQUSXOAYCU-QGZVFWFLSA-N 0 0 470.316 4.647 50 30 JJEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)cc1 ZINC000002103232 554043830 /nfs/dbraw/zinc/04/38/30/554043830.db2.gz CQVJIJCBWVJYED-JJFYIABZSA-N 0 0 476.481 4.694 50 30 biogenic JJEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1-2 ZINC000002113613 554051958 /nfs/dbraw/zinc/05/19/58/554051958.db2.gz ZMRUAMBWEXCAKD-KRWDZBQOSA-N 0 0 472.324 4.991 50 30 JJEARN COc1cc(OC)c(/C=N/N=C/c2cc(Br)c(OC)cc2OC)cc1Br ZINC000002181619 554080350 /nfs/dbraw/zinc/08/03/50/554080350.db2.gz SWPXAKSLWZOYMJ-VGENTYGXSA-N 0 0 486.160 4.699 50 30 biogenic JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000002190941 554085948 /nfs/dbraw/zinc/08/59/48/554085948.db2.gz WIKQDQCTOAGHNF-VBURHUQHSA-N 0 0 455.601 4.893 50 30 JJEARN CCOC(=O)N[C@@](Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)(C(=O)OCC)C(F)(F)F ZINC000002191894 554087182 /nfs/dbraw/zinc/08/71/82/554087182.db2.gz KXSJPHPYRJZJFJ-ODXCJYRJSA-N 0 0 475.533 4.750 50 30 JJEARN COC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F ZINC000002191885 554087209 /nfs/dbraw/zinc/08/72/09/554087209.db2.gz QCOVOAYRBCLSCG-PRWKNARSSA-N 0 0 485.915 4.671 50 30 JJEARN COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000002192575 554087779 /nfs/dbraw/zinc/08/77/79/554087779.db2.gz WDZHYHCALNQHRT-QHCPKHFHSA-N 0 0 483.948 4.644 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2sc(C)c(C)c2c1=O ZINC000002220609 554100662 /nfs/dbraw/zinc/10/06/62/554100662.db2.gz SCFWUGQSIVUCDO-UHFFFAOYSA-N 0 0 464.410 4.754 50 30 JJEARN C=C(C)Cn1c(SCCc2ccccc2)nc2ccc(I)cc2c1=O ZINC000002223989 554102197 /nfs/dbraw/zinc/10/21/97/554102197.db2.gz PLUKVSYWSYOANL-UHFFFAOYSA-N 0 0 462.356 4.912 50 30 JJEARN C=CCSc1nnc2n1-c1nnc(SCC=C)n1-c1sc3c(c1-2)C[C@H](C(C)C)OC3 ZINC000002232046 554105955 /nfs/dbraw/zinc/10/59/55/554105955.db2.gz VORMQHWLWSPBHF-CYBMUJFWSA-N 0 0 458.638 4.543 50 30 JJEARN Cc1c(C#N)c(=O)n(C)c(N2CCCCC2)c1/C=C1\SC(=S)N([C@H](C)c2ccccc2)C1=O ZINC000002250843 554114693 /nfs/dbraw/zinc/11/46/93/554114693.db2.gz SMMYYOUAJCBTHZ-RHTHQAGFSA-N 0 0 478.643 4.518 50 30 JJEARN Cc1c(C#N)c(=O)n(C)c(N2CCC(C)CC2)c1/C=C1\SC(=S)N([C@@H](C)c2ccccc2)C1=O ZINC000002253845 554117187 /nfs/dbraw/zinc/11/71/87/554117187.db2.gz UYFOOBCXZOHKRA-GFHXCNCHSA-N 0 0 492.670 4.764 50 30 JJEARN C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc21 ZINC000002265099 554124625 /nfs/dbraw/zinc/12/46/25/554124625.db2.gz BZNNKKPAOSLVSS-UPKQYBOFSA-N 0 0 478.556 4.506 50 30 JJEARN C=CCSc1nnc(NC(=O)c2sc3nc(-c4cccc(OC)c4)ccc3c2N)s1 ZINC000002276473 554129158 /nfs/dbraw/zinc/12/91/58/554129158.db2.gz RFJLLMRSYCOCNF-UHFFFAOYSA-N 0 0 455.590 4.936 50 30 JJEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)c2ccccc2)C1=O ZINC000002280593 554130832 /nfs/dbraw/zinc/13/08/32/554130832.db2.gz BNOWUPJMKHRLTB-UYPHOHSBSA-N 0 0 462.600 4.563 50 30 JJEARN COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F ZINC000002281906 554131392 /nfs/dbraw/zinc/13/13/92/554131392.db2.gz YPBDGGGCZISJPA-HXUWFJFHSA-N 0 0 485.915 4.816 50 30 JJEARN CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000002327835 554150141 /nfs/dbraw/zinc/15/01/41/554150141.db2.gz NBRDAGHWUYXIBE-IBGZPJMESA-N 0 0 483.494 4.534 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nc2sc(C)c(C)c2c1=O ZINC000002337211 554154644 /nfs/dbraw/zinc/15/46/44/554154644.db2.gz PZPWYZOWPYOZFS-UHFFFAOYSA-N 0 0 464.012 4.962 50 30 JJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1 ZINC000002345785 554158655 /nfs/dbraw/zinc/15/86/55/554158655.db2.gz ONXAMHHNXKYYJR-OAQYLSRUSA-N 0 0 459.527 4.830 50 30 JJEARN CC(C)(C)C(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2Cl)C2=C1C(=O)CC(C)(C)C2 ZINC000002394657 554181634 /nfs/dbraw/zinc/18/16/34/554181634.db2.gz UVZLZTBHRJNENE-JOCHJYFZSA-N 0 0 470.919 4.789 50 30 JJEARN CC(C)(C)C(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2Cl)C2=C1C(=O)CC(C)(C)C2 ZINC000002394656 554181638 /nfs/dbraw/zinc/18/16/38/554181638.db2.gz UVZLZTBHRJNENE-QFIPXVFZSA-N 0 0 470.919 4.789 50 30 JJEARN COc1cccc(/C=N/n2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)c1 ZINC000002396361 554183091 /nfs/dbraw/zinc/18/30/91/554183091.db2.gz IHILQDABJCORHX-RWPZCVJISA-N 0 0 450.502 4.618 50 30 JJEARN Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)c1 ZINC000002396852 554183347 /nfs/dbraw/zinc/18/33/47/554183347.db2.gz OFLZCEWMGKTDQM-OKCVXOCRSA-N 0 0 477.572 4.984 50 30 JJEARN COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 ZINC000002400866 554185828 /nfs/dbraw/zinc/18/58/28/554185828.db2.gz FACJVFDIWLODAG-MZJWZYIUSA-N 0 0 491.960 4.544 50 30 JJEARN COc1ccc(Nc2oc(/C=C3/SC(=S)N(Cc4ccc(F)cc4)C3=O)nc2C#N)cc1 ZINC000002440836 554209810 /nfs/dbraw/zinc/20/98/10/554209810.db2.gz JUNQQBVEPMPFLN-VCHYOVAHSA-N 0 0 466.519 4.839 50 30 JJEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OCC ZINC000002478083 554225576 /nfs/dbraw/zinc/22/55/76/554225576.db2.gz AMQCPRCSSLLYCV-NRFANRHFSA-N 0 0 460.511 4.963 50 30 JJEARN C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O ZINC000002482520 554226135 /nfs/dbraw/zinc/22/61/35/554226135.db2.gz ILCZAPMAXBWTNK-UHFFFAOYSA-N 0 0 478.957 4.512 50 30 JJEARN C=CCn1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nc2scc(-c3ccco3)c2c1=O ZINC000002616819 554241640 /nfs/dbraw/zinc/24/16/40/554241640.db2.gz KPOWHMDFZWRVPX-HNNXBMFYSA-N 0 0 463.584 4.974 50 30 JJEARN N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)c1ccc(F)cc1 ZINC000002619839 554244488 /nfs/dbraw/zinc/24/44/88/554244488.db2.gz OZMKXJQFMKFASS-UHFFFAOYSA-N 0 0 476.508 4.703 50 30 JJEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 ZINC000002621208 554246130 /nfs/dbraw/zinc/24/61/30/554246130.db2.gz KOKMHXHXVZWKGJ-HSZRJFAPSA-N 0 0 498.450 4.902 50 30 JJEARN Cc1sc2nc(SCC(=O)Nc3ccccc3C#N)n(Cc3ccccc3)c(=O)c2c1C ZINC000002622668 554246831 /nfs/dbraw/zinc/24/68/31/554246831.db2.gz ZCUTXSVIRRDRCA-UHFFFAOYSA-N 0 0 460.584 4.726 50 30 JJEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 ZINC000002626149 554249859 /nfs/dbraw/zinc/24/98/59/554249859.db2.gz ACWXGSBCPALDMV-UHFFFAOYSA-N 0 0 460.950 4.644 50 30 JJEARN COc1ccccc1N(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000002628370 554251266 /nfs/dbraw/zinc/25/12/66/554251266.db2.gz IMVCGKWCSHCYIW-UHFFFAOYSA-N 0 0 488.544 4.572 50 30 JJEARN COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000002630846 554252917 /nfs/dbraw/zinc/25/29/17/554252917.db2.gz HRJNDOIJQFAVDL-UHFFFAOYSA-N 0 0 486.553 4.713 50 30 JJEARN COc1ccc(C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)Nc1cc(Cl)ccc1Cl ZINC000002651381 554267469 /nfs/dbraw/zinc/26/74/69/554267469.db2.gz UEFLQPASYCQICB-UHFFFAOYSA-N 0 0 476.341 4.927 50 30 JJEARN COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000002750451 554326113 /nfs/dbraw/zinc/32/61/13/554326113.db2.gz CDQMDAUGCASQSJ-QPSGOUHRSA-N 0 0 463.184 4.511 50 30 JJEARN COc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000002757495 554329031 /nfs/dbraw/zinc/32/90/31/554329031.db2.gz VLGGXHXTCSDFCZ-RUZDIDTESA-N 0 0 461.558 4.921 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000002757979 554329592 /nfs/dbraw/zinc/32/95/92/554329592.db2.gz XBUZLYMJOYKIMK-IBVKSMDESA-N 0 0 495.019 4.957 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000002772034 554337079 /nfs/dbraw/zinc/33/70/79/554337079.db2.gz NBOALSCNIGFAKA-RXFWQSSRSA-N 0 0 489.568 4.797 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002771955 554337154 /nfs/dbraw/zinc/33/71/54/554337154.db2.gz IVRCJMDRLOKCGD-UZUQRXQVSA-N 0 0 482.558 4.598 50 30 JJEARN CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1O ZINC000002772561 554337794 /nfs/dbraw/zinc/33/77/94/554337794.db2.gz FYOUUZQAHMPWHP-UHFFFAOYSA-N 0 0 480.298 4.524 50 30 JJEARN COC(=O)c1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002784154 554343073 /nfs/dbraw/zinc/34/30/73/554343073.db2.gz VWVRNYVIDYTCBY-VWLOTQADSA-N 0 0 489.568 4.699 50 30 JJEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000002788517 554345433 /nfs/dbraw/zinc/34/54/33/554345433.db2.gz CSOPWWZXQOWWLI-MHECFPHRSA-N 0 0 496.585 4.986 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccccc1F ZINC000002792790 554348310 /nfs/dbraw/zinc/34/83/10/554348310.db2.gz MZXFOCQFDIPJPJ-MWTRTKDXSA-N 0 0 455.551 4.829 50 30 JJEARN N#Cc1c2c(sc1NC(=S)NC(=O)c1ccc(Cn3cc(Cl)cn3)o1)CCCCC2 ZINC000002793031 554348611 /nfs/dbraw/zinc/34/86/11/554348611.db2.gz GKEATOCMFPKSIK-UHFFFAOYSA-N 0 0 459.984 4.507 50 30 JJEARN C#CCOc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OCC ZINC000002799797 554352706 /nfs/dbraw/zinc/35/27/06/554352706.db2.gz SRENPUNLLNQRJL-SANMLTNESA-N 0 0 468.578 4.910 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1coc2ccccc2c1=O ZINC000002824589 554365694 /nfs/dbraw/zinc/36/56/94/554365694.db2.gz RMPPWGQORIPSSB-QFIPXVFZSA-N 0 0 467.587 4.693 50 30 biogenic JJEARN C=CCOc1ccc(Br)cc1[C@H]1NC(=S)N=C(c2ccccc2)C1C(=O)OCC ZINC000002842016 554373687 /nfs/dbraw/zinc/37/36/87/554373687.db2.gz BMWZDMHHUXDTMX-HXUWFJFHSA-N 0 0 473.392 4.507 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cc(Br)ccc1OC ZINC000002845135 554375458 /nfs/dbraw/zinc/37/54/58/554375458.db2.gz HKNRNDUAZAFPRK-FPTDNZKUSA-N 0 0 486.362 4.975 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(I)o1)Nc1ccccc1-2 ZINC000002874349 554397504 /nfs/dbraw/zinc/39/75/04/554397504.db2.gz WLWXELRMUFYARO-HNNXBMFYSA-N 0 0 464.288 4.517 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(I)o1)Nc1ccccc1-2 ZINC000002874348 554397531 /nfs/dbraw/zinc/39/75/31/554397531.db2.gz WLWXELRMUFYARO-OAHLLOKOSA-N 0 0 464.288 4.517 50 30 JJEARN N#Cc1c(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2c1CCCC2 ZINC000002881049 554402972 /nfs/dbraw/zinc/40/29/72/554402972.db2.gz DNCMAJPAKMLNLG-UHFFFAOYSA-N 0 0 452.517 4.794 50 30 JJEARN O=S(=O)(CNC(=NC(=S)Nc1ccc(Br)cc1)c1ccccc1)c1ccccc1 ZINC000004890589 554482876 /nfs/dbraw/zinc/48/28/76/554482876.db2.gz CMMXUZJXXVZVTH-UHFFFAOYSA-N 0 0 488.432 4.614 50 30 JJEARN C#CCSc1nc2ccccc2n1C(=O)CCCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000006013660 554499378 /nfs/dbraw/zinc/49/93/78/554499378.db2.gz QVKLJKWKJKIAKD-UHFFFAOYSA-N 0 0 453.523 4.631 50 30 JJEARN C=CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 ZINC000006143871 554509592 /nfs/dbraw/zinc/50/95/92/554509592.db2.gz LRVFPJLBEJESCX-WYMLVPIESA-N 0 0 497.642 4.851 50 30 JJEARN CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccncc3)cc(C(F)(F)F)c2C#N)cc1 ZINC000006386062 554532786 /nfs/dbraw/zinc/53/27/86/554532786.db2.gz JDWDIJBMSXWEOX-UHFFFAOYSA-N 0 0 486.475 4.942 50 30 JJEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N\c1ccc(OC)cc1 ZINC000008385166 554568176 /nfs/dbraw/zinc/56/81/76/554568176.db2.gz LXPBPZBURXOIFU-YZNZPZSRSA-N 0 0 452.363 4.982 50 30 JJEARN COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccccc1C#N ZINC000008396576 554571451 /nfs/dbraw/zinc/57/14/51/554571451.db2.gz PXTIJKRKVKIDNO-HMAPJEAMSA-N 0 0 461.587 4.878 50 30 JJEARN c1ccc(COc2ccc(CN=Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)cc1 ZINC000008397452 554572396 /nfs/dbraw/zinc/57/23/96/554572396.db2.gz ZCZNTAFFDSLFDW-VFCFBJKWSA-N 0 0 471.609 4.877 50 30 JJEARN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC ZINC000008400499 554575802 /nfs/dbraw/zinc/57/58/02/554575802.db2.gz NEIUHNGAPDZRDL-STZFKDTASA-N 0 0 452.532 4.634 50 30 JJEARN Brc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1 ZINC000008427445 554582646 /nfs/dbraw/zinc/58/26/46/554582646.db2.gz XGMZEHXIPJHEHP-HZHRSRAPSA-N 0 0 452.360 4.814 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc(C)n(CCOC)c2C)C1=O ZINC000008430178 554583260 /nfs/dbraw/zinc/58/32/60/554583260.db2.gz WFTOHCXENCOOEK-UYRXBGFRSA-N 0 0 460.983 4.948 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2OC)nc1C ZINC000008433163 554586722 /nfs/dbraw/zinc/58/67/22/554586722.db2.gz ONESZNNZOALIDQ-FQEVSTJZSA-N 0 0 490.537 4.586 50 30 JJEARN CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1OC ZINC000008445241 554594623 /nfs/dbraw/zinc/59/46/23/554594623.db2.gz YTOOHMDOBVYUNF-LICLKQGHSA-N 0 0 481.357 4.836 50 30 JJEARN CC(=O)C1=C(c2ccc(Br)cc2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1 ZINC000008601781 554603127 /nfs/dbraw/zinc/60/31/27/554603127.db2.gz LJHPDRCBTFIGRA-UHFFFAOYSA-N 0 0 461.385 4.636 50 30 JJEARN COCc1nc2ccccc2c(C)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000008753501 554655213 /nfs/dbraw/zinc/65/52/13/554655213.db2.gz IBKMPNRIOKPLMR-AWEZNQCLSA-N 0 0 463.559 4.543 50 30 JJEARN COc1ccccc1C(=O)N=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 ZINC000008758657 554660718 /nfs/dbraw/zinc/66/07/18/554660718.db2.gz CQMIPGOJFGGFNF-UHFFFAOYSA-N 0 0 476.968 4.677 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000008817682 554700740 /nfs/dbraw/zinc/70/07/40/554700740.db2.gz BPRFZFMKBKJKNA-NRFANRHFSA-N 0 0 464.543 4.950 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000008818116 554701643 /nfs/dbraw/zinc/70/16/43/554701643.db2.gz RLBNBJUKPLCPIU-HXUWFJFHSA-N 0 0 450.516 4.647 50 30 JJEARN CCOc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1 ZINC000008818474 554702335 /nfs/dbraw/zinc/70/23/35/554702335.db2.gz SSFIYWAKLFXMGZ-LQKURTRISA-N 0 0 485.569 4.589 50 30 JJEARN CCOC(=O)/C(=N\Nc1cccc([N+](=O)[O-])c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000008818428 554702346 /nfs/dbraw/zinc/70/23/46/554702346.db2.gz JCADTGJMOBDFKY-HPNDGRJYSA-N 0 0 488.529 4.923 50 30 JJEARN C=CCn1c(=O)c2c3c(sc2nc1SCc1cc([N+](=O)[O-])cc2c1OCOC2)CCCCC3 ZINC000008824822 554712350 /nfs/dbraw/zinc/71/23/50/554712350.db2.gz RYSSAELWNWUCLB-UHFFFAOYSA-N 0 0 485.587 4.980 50 30 JJEARN N#CCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)c1ccccc1 ZINC000008824985 554712716 /nfs/dbraw/zinc/71/27/16/554712716.db2.gz ZLLJOEXBFAMJAE-NRFANRHFSA-N 0 0 482.009 4.816 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000008838163 554739601 /nfs/dbraw/zinc/73/96/01/554739601.db2.gz SPRDRFGZGVNHGG-QFIPXVFZSA-N 0 0 493.537 4.725 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1 ZINC000008845711 554743654 /nfs/dbraw/zinc/74/36/54/554743654.db2.gz RKQMRZCCVZLPRA-PEBXRYMYSA-N 0 0 491.569 4.742 50 30 JJEARN Cc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)o1 ZINC000008846401 554744907 /nfs/dbraw/zinc/74/49/07/554744907.db2.gz ZJFYJJTZRREDJL-KCYKTTMJSA-N 0 0 453.560 4.733 50 30 JJEARN Fc1ccc(Nc2nc(N=NCc3ccc(-c4cccc(Cl)c4)o3)nc(N3CCOCC3)n2)cc1 ZINC000008853872 554749827 /nfs/dbraw/zinc/74/98/27/554749827.db2.gz JBVCSBQZYPOPOQ-DICXZTSXSA-N 0 0 493.930 4.950 50 30 JJEARN COC(=O)[C@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F ZINC000008854920 554750586 /nfs/dbraw/zinc/75/05/86/554750586.db2.gz XTBRSNHZJIOJLS-GIPWTMENSA-N 0 0 485.915 4.671 50 30 JJEARN C[C@@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)NC1(C#N)CCCCC1 ZINC000008898254 554788676 /nfs/dbraw/zinc/78/86/76/554788676.db2.gz OQODTRRDZQFAIK-GOSISDBHSA-N 0 0 489.601 4.545 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000008904615 554799094 /nfs/dbraw/zinc/79/90/94/554799094.db2.gz SPRDRFGZGVNHGG-JOCHJYFZSA-N 0 0 493.537 4.725 50 30 JJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2cc(OC)c(OC)c(OC)c2)C1=O ZINC000008916244 554810469 /nfs/dbraw/zinc/81/04/69/554810469.db2.gz FMCBQPHJUQEPGB-WQRHYEAKSA-N 0 0 475.950 4.909 50 30 JJEARN CC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C)OCCO5 ZINC000008918109 554814031 /nfs/dbraw/zinc/81/40/31/554814031.db2.gz RIJGHAHZKTWZNK-NJPSTFMDSA-N 0 0 491.672 4.775 50 30 biogenic JJEARN C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000008952978 554836626 /nfs/dbraw/zinc/83/66/26/554836626.db2.gz NJUNGPKCDRRBBQ-MRXNPFEDSA-N 0 0 498.555 4.810 50 30 JJEARN C=CCn1c(SCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)nnc1C1CCCCC1 ZINC000008987723 554850113 /nfs/dbraw/zinc/85/01/13/554850113.db2.gz XOXOMOVDWLUESY-UHFFFAOYSA-N 0 0 457.007 4.968 50 30 JJEARN O=C1c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2O/C1=C\c1ccccc1Br ZINC000008992078 554853058 /nfs/dbraw/zinc/85/30/58/554853058.db2.gz TVTKDSXXYBQTFZ-JAIQZWGSSA-N 0 0 475.291 4.972 50 30 JJEARN COc1ccc(Br)cc1/C=C1\Oc2c(ccc3c2CN(Cc2cccnc2)CO3)C1=O ZINC000008993494 554853716 /nfs/dbraw/zinc/85/37/16/554853716.db2.gz SLMGJQSYQBIKJM-YVNNLAQVSA-N 0 0 479.330 4.821 50 30 JJEARN N#Cc1c(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)sc2c1CCCCC2 ZINC000009144590 554936340 /nfs/dbraw/zinc/93/63/40/554936340.db2.gz QRNCRABVCQOUJG-JOCHJYFZSA-N 0 0 469.566 4.735 50 30 JJEARN Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)n1-c1ccccc1 ZINC000009206977 554976145 /nfs/dbraw/zinc/97/61/45/554976145.db2.gz QRPSAXGJISGQNJ-UHFFFAOYSA-N 0 0 474.565 4.784 50 30 JJEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2n[nH]c(-c3cccs3)n2)c1C#N ZINC000009221098 554990195 /nfs/dbraw/zinc/99/01/95/554990195.db2.gz ADPFIOIDFPABEC-UHFFFAOYSA-N 0 0 452.540 4.682 50 30 JJEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)/C=C/c1ccc(Cl)cc1 ZINC000009222217 554990922 /nfs/dbraw/zinc/99/09/22/554990922.db2.gz WMFNAHCDHIUGDJ-OULZPJOMSA-N 0 0 485.975 4.814 50 30 JJEARN N#Cc1ccsc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@H]2CCCc3ccccc32)c1 ZINC000009222425 554991396 /nfs/dbraw/zinc/99/13/96/554991396.db2.gz UELFQRCKEWVARN-IBGZPJMESA-N 0 0 471.991 4.881 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)o2)c(OC)c1 ZINC000009244644 555019823 /nfs/dbraw/zinc/01/98/23/555019823.db2.gz PQISLRPGUQIFGA-UHFFFAOYSA-N 0 0 470.576 4.687 50 30 JJEARN CC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1 ZINC000009254929 555030976 /nfs/dbraw/zinc/03/09/76/555030976.db2.gz HMHOHZSXNSXPGA-UHFFFAOYSA-N 0 0 451.573 4.648 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)c1C#N ZINC000009257491 555033756 /nfs/dbraw/zinc/03/37/56/555033756.db2.gz ATNCNRFBYSUEMH-FQEVSTJZSA-N 0 0 461.591 4.652 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000009380183 555142234 /nfs/dbraw/zinc/14/22/34/555142234.db2.gz MHMUIPYPXPUSDI-QFIPXVFZSA-N 0 0 457.954 4.908 50 30 JJEARN N#Cc1ccc(-c2ccc(OC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)cc2)cc1 ZINC000009402968 555161047 /nfs/dbraw/zinc/16/10/47/555161047.db2.gz ACNQRCCVSAFZAJ-UHFFFAOYSA-N 0 0 465.486 4.822 50 30 JJEARN CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)Nc4ccccc4)nnc3c2CO1 ZINC000009448455 555221147 /nfs/dbraw/zinc/22/11/47/555221147.db2.gz FYCINHUSOGYZFK-UHFFFAOYSA-N 0 0 484.585 4.927 50 30 JJEARN COC(=O)[C@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1 ZINC000009461687 555229770 /nfs/dbraw/zinc/22/97/70/555229770.db2.gz VOTTZFITOVUVPP-YKKMPQLRSA-N 0 0 479.492 4.528 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000009463185 555232936 /nfs/dbraw/zinc/23/29/36/555232936.db2.gz VZLOJHSRTHCLJH-QHCPKHFHSA-N 0 0 478.501 4.659 50 30 JJEARN COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)nnc2[C@H](C)N2CCCCC2)cc1 ZINC000009465269 555239056 /nfs/dbraw/zinc/23/90/56/555239056.db2.gz QXQAXDDGSYMGFX-OALUTQOASA-N 0 0 490.633 4.814 50 30 JJEARN COc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(C#N)c3)nnc2[C@@H](C)N2CCCCC2)cc1 ZINC000009465275 555239099 /nfs/dbraw/zinc/23/90/99/555239099.db2.gz QXQAXDDGSYMGFX-RTBURBONSA-N 0 0 490.633 4.814 50 30 JJEARN C=CCn1c(SCc2nc(-c3cccc(Cl)c3)no2)nnc1[C@H]1COc2ccccc2O1 ZINC000009478364 555260155 /nfs/dbraw/zinc/26/01/55/555260155.db2.gz JFWDXHDHRKUDIM-GOSISDBHSA-N 0 0 467.938 4.972 50 30 JJEARN COc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nnc2-c2ccccc2OC)cc1 ZINC000009508234 555294263 /nfs/dbraw/zinc/29/42/63/555294263.db2.gz WNGALMUKKAZFQH-UHFFFAOYSA-N 0 0 471.542 4.554 50 30 JJEARN N#Cc1ccc(CSc2nnc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)s2)cc1 ZINC000009510089 555299031 /nfs/dbraw/zinc/29/90/31/555299031.db2.gz JNQMKSWGBBJBBV-UHFFFAOYSA-N 0 0 480.575 4.853 50 30 JJEARN CC(C)n1ncc2cc(NC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)cnc21 ZINC000009513113 555303559 /nfs/dbraw/zinc/30/35/59/555303559.db2.gz JNLWGKOYXQZQTL-UHFFFAOYSA-N 0 0 470.558 4.867 50 30 JJEARN N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1 ZINC000009634976 555341082 /nfs/dbraw/zinc/34/10/82/555341082.db2.gz FBXDUHKRWKFCLY-UHFFFAOYSA-N 0 0 455.499 4.935 50 30 JJEARN COc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(-c3cc(OC)c(OC)c(OC)c3)nn21 ZINC000009638121 555346423 /nfs/dbraw/zinc/34/64/23/555346423.db2.gz JLHHCTJWJPBYNR-HSZRJFAPSA-N 0 0 490.560 4.638 50 30 JJEARN Cc1ccc(-c2nc(SCC(=O)NC[C@@H]3COc4ccccc4O3)c(C#N)c3c2CCCC3)cc1 ZINC000009554174 555350622 /nfs/dbraw/zinc/35/06/22/555350622.db2.gz FOMDTAUMPMMZKB-HXUWFJFHSA-N 0 0 485.609 4.856 50 30 JJEARN C=CCn1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)nnc1-c1ccccc1OC ZINC000009641637 555352391 /nfs/dbraw/zinc/35/23/91/555352391.db2.gz GEBBKLGIWKRLMD-SFHVURJKSA-N 0 0 462.619 4.988 50 30 JJEARN CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)Nc3cccc(C#N)c3)c3ccccc3C(=O)N1CC2 ZINC000009560514 555357364 /nfs/dbraw/zinc/35/73/64/555357364.db2.gz POQYNBLALMEOAA-SXOMAYOGSA-N 0 0 481.552 4.831 50 30 JJEARN C=CCN1CCN(C(=O)c2cc(-c3cccc(C)c3)nc3ccc(Br)cc32)CC1 ZINC000013321617 555375606 /nfs/dbraw/zinc/37/56/06/555375606.db2.gz WZZCONPZDBUOQU-UHFFFAOYSA-N 0 0 450.380 4.917 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000013319882 555375662 /nfs/dbraw/zinc/37/56/62/555375662.db2.gz BZQUXIXZZIRJJR-XMMPIXPASA-N 0 0 461.562 4.650 50 30 JJEARN COc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(C#N)c3)n2Cc2ccco2)c1 ZINC000009669505 555383901 /nfs/dbraw/zinc/38/39/01/555383901.db2.gz XWHPKOZTIBFZKT-MRXNPFEDSA-N 0 0 459.531 4.586 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(COc3ccc(Cl)cc3)o1)CCCC2 ZINC000013372493 555393010 /nfs/dbraw/zinc/39/30/10/555393010.db2.gz RIKJRGPRUNWHJJ-UHFFFAOYSA-N 0 0 460.968 4.845 50 30 JJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000013381813 555393189 /nfs/dbraw/zinc/39/31/89/555393189.db2.gz RACDDYMILPUSBX-NRFANRHFSA-N 0 0 480.362 4.623 50 30 JJEARN CCOCCOCCN(CC)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1 ZINC000013466677 555401836 /nfs/dbraw/zinc/40/18/36/555401836.db2.gz AKJJWOKXRZZDHV-ZQHSETAFSA-N 0 0 493.524 4.591 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nsc(-c3ccc(C)cc3)n2)nc2sc3c(c2c1=O)CCC3 ZINC000009591092 555404324 /nfs/dbraw/zinc/40/43/24/555404324.db2.gz ACZFWHYZHHEGBP-UHFFFAOYSA-N 0 0 495.655 4.690 50 30 JJEARN N#Cc1c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2c1CCCCC2 ZINC000009714746 555444668 /nfs/dbraw/zinc/44/46/68/555444668.db2.gz KSDDSYLAXDLTOH-UHFFFAOYSA-N 0 0 451.573 4.942 50 30 JJEARN COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c2)cc1 ZINC000009714870 555445287 /nfs/dbraw/zinc/44/52/87/555445287.db2.gz BITJGEHAQBZXFH-UHFFFAOYSA-N 0 0 481.599 4.950 50 30 JJEARN COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3C#N)CCCCC4)cc2)cc1 ZINC000009714998 555446128 /nfs/dbraw/zinc/44/61/28/555446128.db2.gz COUPRXLGFGLCFC-UHFFFAOYSA-N 0 0 481.599 4.950 50 30 JJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c1C#N ZINC000009620096 555456711 /nfs/dbraw/zinc/45/67/11/555456711.db2.gz VJAWLQYAAQVCFX-UHFFFAOYSA-N 0 0 483.601 4.744 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000013550913 555491826 /nfs/dbraw/zinc/49/18/26/555491826.db2.gz GKKGNIJOIHWZAL-QHCPKHFHSA-N 0 0 478.501 4.572 50 30 JJEARN COc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000013552864 555492976 /nfs/dbraw/zinc/49/29/76/555492976.db2.gz ZUAJOJPWYWRXNU-FYSMJZIKSA-N 0 0 462.502 4.673 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1coc2ccc(C)cc2c1=O ZINC000013568471 555506449 /nfs/dbraw/zinc/50/64/49/555506449.db2.gz HOGFEANMMSUEHL-PPHZAIPVSA-N 0 0 498.579 4.702 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000019848716 555510576 /nfs/dbraw/zinc/51/05/76/555510576.db2.gz KFJBBIVOKYJZFI-UUOWRZLLSA-N 0 0 450.966 4.941 50 30 JJEARN COc1cccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)C=Cc3cccs3)cc2)c1 ZINC000013574896 555513462 /nfs/dbraw/zinc/51/34/62/555513462.db2.gz GDTGYQXOFRCIAE-VAWYXSNFSA-N 0 0 477.538 4.798 50 30 JJEARN CCOc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)C=Cc3ccco3)cc2)cc1 ZINC000013575640 555514177 /nfs/dbraw/zinc/51/41/77/555514177.db2.gz ISIVGCLFGJXHRL-BUHFOSPRSA-N 0 0 475.497 4.719 50 30 JJEARN N#Cc1c2c(sc1N1C(=O)C[C@H](Sc3cccc(N)c3)C1=O)C[C@@H](c1ccccc1)CC2 ZINC000013576149 555514985 /nfs/dbraw/zinc/51/49/85/555514985.db2.gz AJLWJNZKZRCTSI-AOMKIAJQSA-N 0 0 459.596 4.899 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Br)cc1 ZINC000019867111 555521451 /nfs/dbraw/zinc/52/14/51/555521451.db2.gz VRJAHTKDAAZNJA-JTSKRJEESA-N 0 0 452.348 4.984 50 30 JJEARN CC(=O)Nc1ccc(/C=C/C(=O)c2cncc(C(=O)/C=C\c3ccc(NC(C)=O)cc3)c2)cc1 ZINC000019908279 555536092 /nfs/dbraw/zinc/53/60/92/555536092.db2.gz XTGHJMYDVQMLOW-MFUUIURDSA-N 0 0 453.498 4.791 50 30 JJEARN C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3ccc(Cn4cncn4)cc3)c(C)c2cc1Cl ZINC000013629439 555540876 /nfs/dbraw/zinc/54/08/76/555540876.db2.gz YXQTUKSYSRXEPW-UHFFFAOYSA-N 0 0 478.936 4.531 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)c(OC)c2OC)cc1 ZINC000013653886 555554319 /nfs/dbraw/zinc/55/43/19/555554319.db2.gz IVRYPUUHOLKLKJ-MWTRTKDXSA-N 0 0 476.529 4.976 50 30 JJEARN CN1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Cl)cc2)CC1 ZINC000019944133 555562224 /nfs/dbraw/zinc/56/22/24/555562224.db2.gz QNXFWKPFTRHWLX-MHZLTWQESA-N 0 0 493.051 4.730 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nc2sc(CC)cc2c1=O ZINC000009988271 555586847 /nfs/dbraw/zinc/58/68/47/555586847.db2.gz NACWHDHYAKCWOQ-KRWDZBQOSA-N 0 0 471.648 4.779 50 30 JJEARN C=CCc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)cc(OC)c1OCCOc1ccccc1 ZINC000020032377 555607421 /nfs/dbraw/zinc/60/74/21/555607421.db2.gz NTSQUDFGQLZSDF-OIYMOPNQSA-N 0 0 461.543 4.658 50 30 JJEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Br)cc3)[C@H](C(C)=O)[C@@](C)(O)C2)cc1 ZINC000020033204 555608450 /nfs/dbraw/zinc/60/84/50/555608450.db2.gz PERIGLDPHXXIIR-HJOGWXRNSA-N 0 0 472.379 4.856 50 30 JJEARN N#Cc1c(N)nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c1-c1cccc(F)c1 ZINC000013756008 555610156 /nfs/dbraw/zinc/61/01/56/555610156.db2.gz MBSBOLSUTZMHFV-UHFFFAOYSA-N 0 0 467.323 4.951 50 30 JJEARN C=CCOc1ccc(/C=C2/SC(=S)N(CN3CCN(c4ccccc4C)CC3)C2=O)cc1 ZINC000020057892 555621075 /nfs/dbraw/zinc/62/10/75/555621075.db2.gz IMVBJPNKUOVBHV-HAVVHWLPSA-N 0 0 465.644 4.541 50 30 JJEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020064589 555624729 /nfs/dbraw/zinc/62/47/29/555624729.db2.gz KDLCONYZHWXLJI-XMMPIXPASA-N 0 0 497.035 4.938 50 30 JJEARN CC(C)CN1C(=O)[C@](NC(=O)CCC2CCCCC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000020069723 555626541 /nfs/dbraw/zinc/62/65/41/555626541.db2.gz ULPAJXHPKANXIV-QHCPKHFHSA-N 0 0 456.549 4.906 50 30 JJEARN O=C(CCC1CCCCC1)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2 ZINC000020069837 555626959 /nfs/dbraw/zinc/62/69/59/555626959.db2.gz UGEGXQNAQMXCNV-DEOSSOPVSA-N 0 0 462.512 4.814 50 30 JJEARN COc1cc(/C=C2/S/C(=N/c3cccc(C)c3)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000013880943 555639463 /nfs/dbraw/zinc/63/94/63/555639463.db2.gz RNWQGCMSXDOBAN-UDWIEESQSA-N 0 0 462.487 4.991 50 30 JJEARN COc1cc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)cc(Br)c1OCC#N ZINC000013914337 555646398 /nfs/dbraw/zinc/64/63/98/555646398.db2.gz FLBIXQDMYPTBLE-BOPFTXTBSA-N 0 0 458.337 4.560 50 30 JJEARN C=CCc1cc(/C=C2/S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc(OCC)c1O ZINC000013941014 555652411 /nfs/dbraw/zinc/65/24/11/555652411.db2.gz YLQYTWKZEIMYQG-ZTQANLJXSA-N 0 0 452.532 4.540 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nc(CC(=O)OCC)cs2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000014101654 555688790 /nfs/dbraw/zinc/68/87/90/555688790.db2.gz KNJWOJDSDSIDFI-UHFFFAOYSA-N 0 0 499.662 4.722 50 30 JJEARN CCc1c(C)scc1C(=O)Nc1cccc(/C(C)=N/NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000020191693 555692643 /nfs/dbraw/zinc/69/26/43/555692643.db2.gz FTEKDBNYEOZKIU-AFUMVMLFSA-N 0 0 459.568 4.713 50 30 JJEARN N#C[C@@H](c1ccc(Br)cc1)N1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1 ZINC000020265576 555747705 /nfs/dbraw/zinc/74/77/05/555747705.db2.gz IGAONFVLUHPZQU-PMACEKPBSA-N 0 0 474.200 4.659 50 30 JJEARN C=CCn1c(C)nnc1SCC(=O)N(Cc1cccc(OC)c1)C12CC3CC(CC(C3)C1)C2 ZINC000014247588 555751273 /nfs/dbraw/zinc/75/12/73/555751273.db2.gz FZUKKHNXSGMITA-UHFFFAOYSA-N 0 0 466.651 4.871 50 30 JJEARN CCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)[C@@H](C(=O)OCC)C2=O)N1 ZINC000020351775 555780078 /nfs/dbraw/zinc/78/00/78/555780078.db2.gz XTKHMEZHGQMLSL-CTUHWIOQSA-N 0 0 488.584 4.576 50 30 JJEARN Cc1oc(NC(=O)COC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)c(C#N)c1C ZINC000011984991 555877220 /nfs/dbraw/zinc/87/72/20/555877220.db2.gz AVUDXUAPPVMYCC-UHFFFAOYSA-N 0 0 460.515 4.537 50 30 JJEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1Cl ZINC000015126787 555878928 /nfs/dbraw/zinc/87/89/28/555878928.db2.gz TZCZHNQTKROLKU-UHFFFAOYSA-N 0 0 464.913 4.724 50 30 JJEARN C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCCC4)cc2)C1 ZINC000012140076 555916679 /nfs/dbraw/zinc/91/66/79/555916679.db2.gz JBIADQFHKGYEMK-INIZCTEOSA-N 0 0 457.621 4.562 50 30 JJEARN Cc1sc(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c(C#N)c1C ZINC000022379451 555927881 /nfs/dbraw/zinc/92/78/81/555927881.db2.gz VYRGMYJMYTVCKE-UHFFFAOYSA-N 0 0 462.984 4.624 50 30 JJEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1 ZINC000012421317 555979176 /nfs/dbraw/zinc/97/91/76/555979176.db2.gz AJZVOKFXBOYLDG-UHFFFAOYSA-N 0 0 476.533 4.785 50 30 JJEARN C=CCn1c(Cc2csc(NC(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)n2)n[nH]c1=S ZINC000023041824 556001440 /nfs/dbraw/zinc/00/14/40/556001440.db2.gz SFQFQHGZYSNRBY-UHFFFAOYSA-N 0 0 480.575 4.580 50 30 JJEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2n[nH]c(COc3ccccc3C)n2)c1C#N ZINC000012534778 556006992 /nfs/dbraw/zinc/00/69/92/556006992.db2.gz AABWQETUSGRKOE-UHFFFAOYSA-N 0 0 490.564 4.841 50 30 JJEARN C=CCn1c(Cc2csc(NC(=O)c3occc3COc3ccccc3)n2)n[nH]c1=S ZINC000023099696 556008121 /nfs/dbraw/zinc/00/81/21/556008121.db2.gz DFHFBFHHSRRKTH-UHFFFAOYSA-N 0 0 453.549 4.598 50 30 JJEARN Cc1c(Cl)cccc1-n1ccnc1SCC(=O)NCCSCc1ccccc1C#N ZINC000012540570 556014290 /nfs/dbraw/zinc/01/42/90/556014290.db2.gz PDNFUUQBZQPUMG-UHFFFAOYSA-N 0 0 457.024 4.848 50 30 JJEARN COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OCc1ccccc1 ZINC000012540932 556014965 /nfs/dbraw/zinc/01/49/65/556014965.db2.gz XADARSOSMLYYPH-OQLLNIDSSA-N 0 0 477.582 4.955 50 30 JJEARN Cc1ccc2c(c1)SC(=C1C=CC(=NC(=O)CSc3nnnn3-c3ccccc3)C=C1)N2 ZINC000012543115 556018756 /nfs/dbraw/zinc/01/87/56/556018756.db2.gz YGIAHAPBJQJOTA-UHFFFAOYSA-N 0 0 458.572 4.586 50 30 JJEARN CCOc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nnc2-c2ccncc2)cc1 ZINC000012591822 556087674 /nfs/dbraw/zinc/08/76/74/556087674.db2.gz IXDRUOKDBMURDS-UHFFFAOYSA-N 0 0 484.585 4.767 50 30 JJEARN C=CCn1c(COc2cccc(C)c2)nnc1SCc1nc2sc(C)c(C)c2c(=O)[nH]1 ZINC000023937080 556103310 /nfs/dbraw/zinc/10/33/10/556103310.db2.gz BGHLGULHKAPJDX-UHFFFAOYSA-N 0 0 453.593 4.559 50 30 JJEARN C=C(C)CSc1nnc(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)s1 ZINC000012760904 556109340 /nfs/dbraw/zinc/10/93/40/556109340.db2.gz FLBVONFQFKYVTF-HNNXBMFYSA-N 0 0 498.721 4.500 50 30 JJEARN C=CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nnc1C1CCCCC1 ZINC000012788929 556112898 /nfs/dbraw/zinc/11/28/98/556112898.db2.gz HLAXEAWJAVMOMZ-HXUWFJFHSA-N 0 0 468.623 4.739 50 30 JJEARN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1c(C)nn(-c2ccccc2)c1C ZINC000012789361 556113287 /nfs/dbraw/zinc/11/32/87/556113287.db2.gz BQHYUOKBMGKPSP-UHFFFAOYSA-N 0 0 488.617 4.885 50 30 JJEARN C/C(=N/Oc1cc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc([N+](=O)[O-])c1)c1ccccc1 ZINC000012845965 556117462 /nfs/dbraw/zinc/11/74/62/556117462.db2.gz QHHKFRMYZVLRMC-YSMPRRRNSA-N 0 0 480.481 4.538 50 30 JJEARN C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc(F)cc3)N2C1=O ZINC000012886173 556124633 /nfs/dbraw/zinc/12/46/33/556124633.db2.gz XMGZZHCXTCUKSZ-AHWVRZQESA-N 0 0 494.526 4.706 50 30 biogenic JJEARN C=CCn1c(SCC(=O)N(CCC)Cc2ccc(C)cc2)nnc1[C@H]1COc2ccccc2O1 ZINC000012901779 556125902 /nfs/dbraw/zinc/12/59/02/556125902.db2.gz CCUOXQPEGUATAE-HSZRJFAPSA-N 0 0 478.618 4.816 50 30 JJEARN Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2 ZINC000024569550 556135836 /nfs/dbraw/zinc/13/58/36/556135836.db2.gz GFKXTKWXEOKGFH-UHFFFAOYSA-N 0 0 482.613 4.678 50 30 JJEARN CC1CCN(c2nc(-c3ccccc3)nc3c2CN(C(=O)Nc2ccc(C#N)cc2)CC3)CC1 ZINC000016534329 556142690 /nfs/dbraw/zinc/14/26/90/556142690.db2.gz GJNDYHNRKPJKMH-UHFFFAOYSA-N 0 0 452.562 4.842 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000016713639 556154394 /nfs/dbraw/zinc/15/43/94/556154394.db2.gz ZARKIWULFHTGQY-SANMLTNESA-N 0 0 487.552 4.807 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000016729545 556155188 /nfs/dbraw/zinc/15/51/88/556155188.db2.gz KSSLRCAGWQPXLC-HXUWFJFHSA-N 0 0 462.527 4.754 50 30 JJEARN COC(=O)[C@@H](/C=N/OCc1c(Cl)cccc1Cl)NC(=O)c1ccc(Cl)cc1Cl ZINC000012950213 556159804 /nfs/dbraw/zinc/15/98/04/556159804.db2.gz MUQBVOGZFHGPBF-QUFQGFDCSA-N 0 0 464.132 4.774 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000016866200 556170628 /nfs/dbraw/zinc/17/06/28/556170628.db2.gz XWRIXJDOGRWNEL-KRWDZBQOSA-N 0 0 475.618 4.895 50 30 JJEARN CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CN2CCN(c3cc(C#N)ccn3)CC2)cc1 ZINC000025047100 556174001 /nfs/dbraw/zinc/17/40/01/556174001.db2.gz JYRYWPINHVJODH-UHFFFAOYSA-N 0 0 491.979 4.558 50 30 JJEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)ccc1OCC(C)C ZINC000016946806 556183254 /nfs/dbraw/zinc/18/32/54/556183254.db2.gz MQXUURFYGQYMCD-XMMPIXPASA-N 0 0 457.530 4.598 50 30 JJEARN COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)cc(Cl)c1OC ZINC000012990746 556183808 /nfs/dbraw/zinc/18/38/08/556183808.db2.gz FOYXFKFCOWKXNY-ZHACJKMWSA-N 0 0 493.947 4.832 50 30 JJEARN CCOC(=O)c1cc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)n(-c2ccc(F)cc2)n1 ZINC000025148415 556187470 /nfs/dbraw/zinc/18/74/70/556187470.db2.gz LSCZWAXVTUOKMD-UHFFFAOYSA-N 0 0 454.461 4.979 50 30 JJEARN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1cc(Cl)ccc1C#N)CC2 ZINC000012999887 556192476 /nfs/dbraw/zinc/19/24/76/556192476.db2.gz MXBVZXRXCFYPEG-AREMUKBSSA-N 0 0 461.949 4.815 50 30 JJEARN CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)n(-c2ccccc2OC)n1 ZINC000025151806 556192738 /nfs/dbraw/zinc/19/27/38/556192738.db2.gz MCASBPUJNVPWBO-UHFFFAOYSA-N 0 0 466.497 4.849 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(/C=C/C(=O)OCC)cc2)c1 ZINC000013000242 556192770 /nfs/dbraw/zinc/19/27/70/556192770.db2.gz LYTSKLJUNCCHCJ-OBGWFSINSA-N 0 0 490.581 4.897 50 30 JJEARN C=CCNC(=O)[C@H](C)Sc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1 ZINC000016995908 556199037 /nfs/dbraw/zinc/19/90/37/556199037.db2.gz FRLUZXWGLDWDQN-KRWDZBQOSA-N 0 0 461.612 4.956 50 30 JJEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccc4c(c2)OCO4)C2=C(CCCC2=O)N3)cc1 ZINC000017041771 556208386 /nfs/dbraw/zinc/20/83/86/556208386.db2.gz ZSNGKQIYWMNEQU-NRFANRHFSA-N 0 0 473.554 4.664 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3ccccc3)C2)cc1OC ZINC000017045758 556211106 /nfs/dbraw/zinc/21/11/06/556211106.db2.gz HUAVMMRCZCUMBJ-VFNWGFHPSA-N 0 0 470.451 4.730 50 30 JJEARN COc1cccc(-c2nc3n(n2)[C@H](c2cc(OC)c(OC)c(OC)c2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000017242780 556243999 /nfs/dbraw/zinc/24/39/99/556243999.db2.gz HWWOHGKJJNLVGP-HSZRJFAPSA-N 0 0 490.560 4.638 50 30 JJEARN C[C@@H]1CN(S(=O)(=O)c2cccc(-c3csc(N=NCc4ccc(Cl)cc4)n3)c2)C[C@H](C)O1 ZINC000017250670 556247954 /nfs/dbraw/zinc/24/79/54/556247954.db2.gz UIEYAWCMPMOZRC-KUGFSFKLSA-N 0 0 491.038 4.707 50 30 JJEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000026770615 556260556 /nfs/dbraw/zinc/26/05/56/556260556.db2.gz RDAZVJJOLMFPEC-JOCHJYFZSA-N 0 0 464.978 4.715 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nnc1-c1ccccc1OC ZINC000013068271 556264439 /nfs/dbraw/zinc/26/44/39/556264439.db2.gz XGSPTLSDEIHQFZ-INIZCTEOSA-N 0 0 468.579 4.625 50 30 JJEARN COc1ccc(CCNC=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1OC ZINC000017859897 556269060 /nfs/dbraw/zinc/26/90/60/556269060.db2.gz OGMYRHCLMRWJQJ-IETDBYTCSA-N 0 0 476.480 4.508 50 30 JJEARN COc1ccc(CN=Nc2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)cc1 ZINC000027020108 556270475 /nfs/dbraw/zinc/27/04/75/556270475.db2.gz DQMULNMOODTPRC-LFVJCYFKSA-N 0 0 470.620 4.829 50 30 JJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000027022164 556271343 /nfs/dbraw/zinc/27/13/43/556271343.db2.gz NGHUHZDSXBBESQ-SFHVURJKSA-N 0 0 451.573 4.914 50 30 JJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(Br)c2)nc1 ZINC000018080466 556284792 /nfs/dbraw/zinc/28/47/92/556284792.db2.gz UAMDLDUCSKPAEO-NRFANRHFSA-N 0 0 452.352 4.759 50 30 JJEARN CCCCc1ccc(C(=O)On2c(=O)c3ccccc3nc2-c2ccc(OC)c(OC)c2)cc1 ZINC000027530973 556291331 /nfs/dbraw/zinc/29/13/31/556291331.db2.gz MITRZZXETYUGEP-UHFFFAOYSA-N 0 0 458.514 4.692 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cn2)[C@@H]3c2ccccn2)cc1 ZINC000018127544 556291900 /nfs/dbraw/zinc/29/19/00/556291900.db2.gz XIMCWDBPAISFMV-MMTVBGGISA-N 0 0 480.568 4.794 50 30 JJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(Br)c2)nc1 ZINC000018140931 556293089 /nfs/dbraw/zinc/29/30/89/556293089.db2.gz UAMDLDUCSKPAEO-OAQYLSRUSA-N 0 0 452.352 4.759 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2cccc(Cl)c2)cc1OC ZINC000018196952 556303456 /nfs/dbraw/zinc/30/34/56/556303456.db2.gz CRLQZPZVJYKJLG-XOBRGWDASA-N 0 0 451.910 4.744 50 30 JJEARN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1O ZINC000018197534 556304113 /nfs/dbraw/zinc/30/41/13/556304113.db2.gz LAFZSDARUXXRKZ-HJPURHCSSA-N 0 0 485.565 4.900 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3C(F)(F)F)C2)cc1OC ZINC000018198482 556305622 /nfs/dbraw/zinc/30/56/22/556305622.db2.gz MGNBNGPYYGNGGY-PEBXRYMYSA-N 0 0 470.451 4.730 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3C(F)(F)F)C2)cc1OC ZINC000018198476 556305637 /nfs/dbraw/zinc/30/56/37/556305637.db2.gz MGNBNGPYYGNGGY-RCDICMHDSA-N 0 0 470.451 4.730 50 30 JJEARN O=C1C[C@@H](c2cccs2)CC2=Nc3nc(SCc4cccnc4)nn3[C@@H](c3ccccn3)C12 ZINC000018199834 556307329 /nfs/dbraw/zinc/30/73/29/556307329.db2.gz IFBNHMZDJHEYSW-AOMKIAJQSA-N 0 0 472.599 4.838 50 30 JJEARN COc1cc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3nc(N)nn32)ccc1OCc1ccccc1 ZINC000018200032 556307560 /nfs/dbraw/zinc/30/75/60/556307560.db2.gz IOWWWTODEORSSS-BVZFJXPGSA-N 0 0 499.596 4.925 50 30 JJEARN O=C1C[C@@H](c2ccco2)CC2=Nc3nc(SCc4cccnc4)nn3[C@@H](c3ccccc3)C12 ZINC000018200025 556307607 /nfs/dbraw/zinc/30/76/07/556307607.db2.gz GEVIVEOXHYOACX-MBSDFSHPSA-N 0 0 455.543 4.974 50 30 JJEARN COc1ccc(OC)c([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000028052652 556314968 /nfs/dbraw/zinc/31/49/68/556314968.db2.gz SDIRMTLREGYUBS-CPJLOUKISA-N 0 0 476.529 4.976 50 30 JJEARN COc1ccc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000028052655 556314975 /nfs/dbraw/zinc/31/49/75/556314975.db2.gz SDIRMTLREGYUBS-IVCQMTBJSA-N 0 0 476.529 4.976 50 30 JJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c(OC)c1 ZINC000028052658 556315020 /nfs/dbraw/zinc/31/50/20/556315020.db2.gz IPVXRXHUGNMOHC-PUAOIOHZSA-N 0 0 476.529 4.976 50 30 JJEARN C=CCn1c(C)cc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2CC=C)c1C ZINC000013112840 556315365 /nfs/dbraw/zinc/31/53/65/556315365.db2.gz YMMIBWHFCAIUSO-JOCHJYFZSA-N 0 0 450.564 4.556 50 30 JJEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)c1C#N ZINC000013121382 556337175 /nfs/dbraw/zinc/33/71/75/556337175.db2.gz BUGFVJAWXRRUKC-HXUWFJFHSA-N 0 0 477.634 4.583 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1I ZINC000019313888 556340132 /nfs/dbraw/zinc/34/01/32/556340132.db2.gz BATJAPDJCRSEHB-AOMKIAJQSA-N 0 0 499.348 4.826 50 30 JJEARN COC(=O)c1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019535817 556353016 /nfs/dbraw/zinc/35/30/16/556353016.db2.gz LTUQKOMZAFDBKS-QHCPKHFHSA-N 0 0 451.563 4.953 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000019536463 556353405 /nfs/dbraw/zinc/35/34/05/556353405.db2.gz XLOCHZQJWJRRFI-JOCHJYFZSA-N 0 0 469.578 4.802 50 30 JJEARN C#CCOc1c(Cl)cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC ZINC000013130931 556356772 /nfs/dbraw/zinc/35/67/72/556356772.db2.gz LMDLSMPENFCHCB-MDWZMJQESA-N 0 0 488.005 4.821 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000019637667 556359037 /nfs/dbraw/zinc/35/90/37/556359037.db2.gz SEEPWMFWZIKLBQ-OYHNWAKOSA-N 0 0 453.922 4.589 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 ZINC000019638220 556359059 /nfs/dbraw/zinc/35/90/59/556359059.db2.gz NDBXXDZBQSWCQS-QRQCRPRQSA-N 0 0 498.373 4.698 50 30 biogenic,in-vitro JJEARN N#CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)c1ccccc1 ZINC000013133981 556360961 /nfs/dbraw/zinc/36/09/61/556360961.db2.gz LWZMSJJBCIPGGR-UHFFFAOYSA-N 0 0 478.936 4.827 50 30 JJEARN N#Cc1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2c(c1-c1ccco1)CCCC2 ZINC000013134218 556362072 /nfs/dbraw/zinc/36/20/72/556362072.db2.gz CRAXJFYDQIKPGP-UHFFFAOYSA-N 0 0 474.586 4.659 50 30 JJEARN C=CCn1c(S[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nc2sc(CC)cc2c1=O ZINC000013134597 556363962 /nfs/dbraw/zinc/36/39/62/556363962.db2.gz PASRYXBBIJSJMD-IBGZPJMESA-N 0 0 485.606 4.659 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 ZINC000019761791 556367084 /nfs/dbraw/zinc/36/70/84/556367084.db2.gz HXECXALATMHGLK-YCRPNKLZSA-N 0 0 474.395 4.775 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(O)c(OC)c2)cc1 ZINC000019762129 556367149 /nfs/dbraw/zinc/36/71/49/556367149.db2.gz QANKMRIGTNHLCT-SIBVEZHUSA-N 0 0 477.557 4.723 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(O)c(OC)c2)cc1 ZINC000019762135 556367159 /nfs/dbraw/zinc/36/71/59/556367159.db2.gz QANKMRIGTNHLCT-AFMDSPMNSA-N 0 0 477.557 4.723 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019770153 556367456 /nfs/dbraw/zinc/36/74/56/556367456.db2.gz XLRAYDHAZXLXND-UWJYYQICSA-N 0 0 474.395 4.775 50 30 JJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019770154 556367537 /nfs/dbraw/zinc/36/75/37/556367537.db2.gz XLRAYDHAZXLXND-UTKZUKDTSA-N 0 0 474.395 4.775 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000019770806 556368130 /nfs/dbraw/zinc/36/81/30/556368130.db2.gz NDLNEILXTKLSFL-OWJWWREXSA-N 0 0 497.975 4.900 50 30 JJEARN C=CCOc1c(Br)cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000019794366 556373591 /nfs/dbraw/zinc/37/35/91/556373591.db2.gz XHKLSMVEUWRKEA-HXUWFJFHSA-N 0 0 496.357 4.764 50 30 JJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@@H]2c1ccccc1F ZINC000019798444 556375951 /nfs/dbraw/zinc/37/59/51/556375951.db2.gz ZNIJEVKCFFYEBL-CUMRGQLISA-N 0 0 491.559 4.918 50 30 JJEARN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)ccc1OCc1ccc2c(c1)OCO2 ZINC000030902178 556387795 /nfs/dbraw/zinc/38/77/95/556387795.db2.gz GURVSHAZKNGCDJ-QDTIIGTASA-N 0 0 474.517 4.561 50 30 JJEARN COc1ccc(CN=Nc2nc3ccccc3nc2N=NCc2ccc(OC)cc2OC)c(OC)c1 ZINC000031830380 556408504 /nfs/dbraw/zinc/40/85/04/556408504.db2.gz MKABGEDKYGYEOY-DPCVLPDWSA-N 0 0 486.532 4.556 50 30 JJEARN N#Cc1cccc(NC(=O)CSc2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3o2)c1 ZINC000032741657 556481460 /nfs/dbraw/zinc/48/14/60/556481460.db2.gz BITGHWTYIGEFSF-UHFFFAOYSA-N 0 0 498.973 4.884 50 30 JJEARN CCN(CC)C(=O)c1c(C)nc(S[C@H](C)C(=O)NCc2cccs2)c(C#N)c1-c1ccco1 ZINC000032776244 556491560 /nfs/dbraw/zinc/49/15/60/556491560.db2.gz VTVSGKOVTFXMQW-MRXNPFEDSA-N 0 0 482.631 4.862 50 30 JJEARN N#Cc1ccccc1Oc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cn1 ZINC000032915949 556539644 /nfs/dbraw/zinc/53/96/44/556539644.db2.gz DNXLSHMWSSTZLL-XMMPIXPASA-N 0 0 462.509 4.725 50 30 JJEARN C=CCOC(=O)C1C(C)=Nc2sc(C(=O)c3ccccc3)c(N)c2[C@@H]1c1ccc(O)c(OC)c1 ZINC000032929426 556545731 /nfs/dbraw/zinc/54/57/31/556545731.db2.gz XIDCQKUJZGKDRB-HXUWFJFHSA-N 0 0 476.554 4.836 50 30 JJEARN N#CCSc1ccccc1NC(=O)COC(=O)c1[nH]c2ccc(Br)cc2c1Cl ZINC000032937216 556552439 /nfs/dbraw/zinc/55/24/39/556552439.db2.gz FMIQNUOAGWCLOJ-UHFFFAOYSA-N 0 0 478.755 4.995 50 30 JJEARN COc1cc(NC(=NC(=O)c2cccc(F)c2)NCCc2c[nH]c3ccccc23)cc(OC)c1 ZINC000032943482 556555347 /nfs/dbraw/zinc/55/53/47/556555347.db2.gz UFHJGCKOMJZUJA-UHFFFAOYSA-N 0 0 460.509 4.765 50 30 JJEARN CCOc1ccc(Br)cc1[C@@H]1C2=C(NC(C)=C1C(=O)OC)c1ccccc1C2=O ZINC000008590060 562942486 /nfs/dbraw/zinc/94/24/86/562942486.db2.gz IKSWBIGJQVISFW-IBGZPJMESA-N 0 0 454.320 4.589 50 30 JJEARN CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000032999538 563110212 /nfs/dbraw/zinc/11/02/12/563110212.db2.gz ZWVMMPVFOCJBAP-UHFFFAOYSA-N 0 0 472.570 4.769 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(OCCC(C)C)c2)cc1 ZINC000008384184 569589215 /nfs/dbraw/zinc/58/92/15/569589215.db2.gz OEYSCAIAWOAZNQ-XMMPIXPASA-N 0 0 467.562 4.735 50 30 JJEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1C ZINC000008433363 569589557 /nfs/dbraw/zinc/58/95/57/569589557.db2.gz FJEWOHUWVVXLJI-RUZDIDTESA-N 0 0 472.545 4.604 50 30 JJEARN COc1ccc(C=NNS(=O)(=O)c2ccc(Br)cc2)cc1CSCc1ccco1 ZINC000008453723 569591323 /nfs/dbraw/zinc/59/13/23/569591323.db2.gz ILWJHXMFPODBRQ-UHFFFAOYSA-N 0 0 495.420 4.797 50 30 JJEARN N#Cc1c(Cl)cccc1N1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[nH]2)CC1 ZINC000008710604 569595754 /nfs/dbraw/zinc/59/57/54/569595754.db2.gz UQXUTGGYFXTIFC-UHFFFAOYSA-N 0 0 468.007 4.560 50 30 JJEARN N#CCCN(C(=O)CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)c1ccccc1 ZINC000008714010 569596235 /nfs/dbraw/zinc/59/62/35/569596235.db2.gz RPHXKHRYZMWOQY-CYVLTUHYSA-N 0 0 455.992 4.878 50 30 JJEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000008723918 569599428 /nfs/dbraw/zinc/59/94/28/569599428.db2.gz AYYPWGYDHICGQH-UHFFFAOYSA-N 0 0 482.462 4.706 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@@H]1COc2ccccc2O1 ZINC000008727896 569601315 /nfs/dbraw/zinc/60/13/15/569601315.db2.gz IYSVVJDGTCPTLS-LIRRHRJNSA-N 0 0 456.955 4.749 50 30 JJEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCc2c(C)nn(CC)c2C)cc1 ZINC000032971557 569603761 /nfs/dbraw/zinc/60/37/61/569603761.db2.gz HCRVABNYSKDLNQ-UHFFFAOYSA-N 0 0 481.984 4.748 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(C)c2)Nc2ccc(Br)cc2)c1C ZINC000032971873 569603958 /nfs/dbraw/zinc/60/39/58/569603958.db2.gz ZDNQFEXOWYSNRF-UHFFFAOYSA-N 0 0 468.399 4.989 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(F)c(F)c2)Nc2ccc(Br)cc2)c1C ZINC000032971992 569603989 /nfs/dbraw/zinc/60/39/89/569603989.db2.gz UKUWZDJVKWLMCU-UHFFFAOYSA-N 0 0 490.352 4.959 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2cc(Cl)ccc2C)c1C ZINC000032971928 569604054 /nfs/dbraw/zinc/60/40/54/569604054.db2.gz QQTDVOHOHOYFBV-UHFFFAOYSA-N 0 0 481.000 4.838 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(Br)c1)Nc1ccc(C)cc1 ZINC000032972619 569604382 /nfs/dbraw/zinc/60/43/82/569604382.db2.gz SRUDFBGZGBGOJG-UHFFFAOYSA-N 0 0 454.372 4.506 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2Cl)Nc2cc(C)ccc2OC)c(C)n1 ZINC000032973067 569604704 /nfs/dbraw/zinc/60/47/04/569604704.db2.gz AVCRJRJEURXMRD-UHFFFAOYSA-N 0 0 453.974 4.970 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2cc(OC)cc(OC)c2)c(C)n1 ZINC000032973086 569604710 /nfs/dbraw/zinc/60/47/10/569604710.db2.gz NRMBNKRVOYGORY-UHFFFAOYSA-N 0 0 463.582 4.634 50 30 JJEARN CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(Cl)c2)NCCc2c(C)nn(CC)c2C)cc1 ZINC000032973243 569604725 /nfs/dbraw/zinc/60/47/25/569604725.db2.gz VHHMNGJYCYPFJX-UHFFFAOYSA-N 0 0 496.011 4.791 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2ccc(Br)cc2)c1C ZINC000032973183 569604785 /nfs/dbraw/zinc/60/47/85/569604785.db2.gz HKUZNCXSRUIFEP-UHFFFAOYSA-N 0 0 468.399 4.723 50 30 JJEARN CCOC(=O)c1ccc(NC(=NC(=O)c2cc(C)cc(C)c2)NCCc2c(C)nn(CC)c2C)cc1 ZINC000032973246 569604803 /nfs/dbraw/zinc/60/48/03/569604803.db2.gz NQELKAWXJIMZLR-UHFFFAOYSA-N 0 0 489.620 4.754 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)cc2)Nc2ccc(Cl)cc2C)c1C ZINC000032973485 569604919 /nfs/dbraw/zinc/60/49/19/569604919.db2.gz WNIWANXMZZFCHB-UHFFFAOYSA-N 0 0 468.001 4.931 50 30 JJEARN CCOc1ccc(N2C=C(C(=O)c3ccc(OC)cc3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000032984375 569607513 /nfs/dbraw/zinc/60/75/13/569607513.db2.gz OEKQHKWVUCRTFZ-UHFFFAOYSA-N 0 0 453.491 4.883 50 30 JJEARN COc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1S(=O)(=O)N1CCCc2ccccc21 ZINC000032986037 569608701 /nfs/dbraw/zinc/60/87/01/569608701.db2.gz IPOXAOHPFYHLTJ-UHFFFAOYSA-N 0 0 481.599 4.639 50 30 JJEARN Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccc(C)c5)CC4)o3)o2)c1 ZINC000033011620 569617142 /nfs/dbraw/zinc/61/71/42/569617142.db2.gz KZWAQNANNKGKRP-UHFFFAOYSA-N 0 0 482.540 4.965 50 30 JJEARN COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(Cl)cc43)CC2)cc1OC ZINC000064473788 569618044 /nfs/dbraw/zinc/61/80/44/569618044.db2.gz LRSPHRBXXAGQCW-UHFFFAOYSA-N 0 0 450.926 4.632 50 30 JJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1O ZINC000033324902 569623725 /nfs/dbraw/zinc/62/37/25/569623725.db2.gz UCXYUUHLPFGKDF-VOIUYBSRSA-N 0 0 462.502 4.673 50 30 JJEARN CC(C)(C)Nc1c(-c2ccccc2)nc2sc(N3CCN(Cc4cccc(C#N)c4)CC3)nn21 ZINC000064746799 569625859 /nfs/dbraw/zinc/62/58/59/569625859.db2.gz SIBUZNNXXMAOHW-UHFFFAOYSA-N 0 0 471.634 4.862 50 30 JJEARN C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c(S(=O)(=O)c3ccccc3)csc21 ZINC000064797869 569630445 /nfs/dbraw/zinc/63/04/45/569630445.db2.gz ZGZCNISGRIQKAD-QGZVFWFLSA-N 0 0 455.557 4.628 50 30 JJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)cc1OC ZINC000064798451 569630693 /nfs/dbraw/zinc/63/06/93/569630693.db2.gz DQDHDGMRGVBKEW-GOSISDBHSA-N 0 0 469.584 4.937 50 30 JJEARN COc1ccc(CC(=O)Nc2ccc(N3CCCN(Cc4ccc(C#N)cc4)C3=O)cc2)cc1 ZINC000034734434 569653664 /nfs/dbraw/zinc/65/36/64/569653664.db2.gz ICXMQNUDKVCROS-UHFFFAOYSA-N 0 0 454.530 4.580 50 30 JJEARN COc1ccccc1Oc1nc(N2CCCCC2)nc2c1CN(Cc1cccc(C#N)c1)CC2 ZINC000034755889 569656364 /nfs/dbraw/zinc/65/63/64/569656364.db2.gz KRGZGMJWTMEWKO-UHFFFAOYSA-N 0 0 455.562 4.698 50 30 JJEARN CCn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1cn(C)nc1-c1ccc(Cl)cc1 ZINC000065099049 569662087 /nfs/dbraw/zinc/66/20/87/569662087.db2.gz UPOALNTYSZXMNP-UHFFFAOYSA-N 0 0 477.981 4.621 50 30 JJEARN COc1ccc2c(c1)Oc1cc(C)ccc1N=C2N1CCN(C(=O)c2cccc(C#N)c2)[C@@H](C)C1 ZINC000034813084 569662159 /nfs/dbraw/zinc/66/21/59/569662159.db2.gz LPXNMWCWXXWOOE-IBGZPJMESA-N 0 0 466.541 4.906 50 30 JJEARN COc1ccc2c(c1)Oc1cc(C)ccc1N=C2N1CCN(C(=O)c2cccc(C#N)c2)[C@H](C)C1 ZINC000034813083 569662173 /nfs/dbraw/zinc/66/21/73/569662173.db2.gz LPXNMWCWXXWOOE-LJQANCHMSA-N 0 0 466.541 4.906 50 30 JJEARN COc1ccc2c(c1)C(N1CCN(C(=O)c3cccc(C#N)c3)[C@H](C)C1)=Nc1ccc(C)cc1O2 ZINC000034813425 569662393 /nfs/dbraw/zinc/66/23/93/569662393.db2.gz YXBNHBIBVVZTFN-LJQANCHMSA-N 0 0 466.541 4.906 50 30 JJEARN O=C([O-])c1ccc(NC(NCCSC23CC4CC(CC(C4)C2)C3)=[NH+]C[C@@H]2CCCO2)cc1 ZINC000065304898 569671528 /nfs/dbraw/zinc/67/15/28/569671528.db2.gz OKDDEMLGIMWYHV-KIZRYQFWSA-N 0 0 457.640 4.623 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2nc(N3CCCCC3)sc2c1=O ZINC000065320113 569674543 /nfs/dbraw/zinc/67/45/43/569674543.db2.gz ZSEAVUJVWALRCG-UHFFFAOYSA-N 0 0 483.663 4.884 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2nc(N(CC)CC)sc2c1=O ZINC000065320106 569674549 /nfs/dbraw/zinc/67/45/49/569674549.db2.gz YRGCIOKTKBFOJX-UHFFFAOYSA-N 0 0 497.568 4.635 50 30 JJEARN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1OCC ZINC000035132349 569675572 /nfs/dbraw/zinc/67/55/72/569675572.db2.gz UDKDYIRLWAEFAE-KGENOOAVSA-N 0 0 466.559 4.806 50 30 JJEARN CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O ZINC000066166864 569677005 /nfs/dbraw/zinc/67/70/05/569677005.db2.gz KDGFLJKFZUIJMX-UHFFFAOYSA-N 0 0 482.628 4.773 50 30 fda JJEARN C=C[C@](C)(C[C@@H]1O[C@@H](C#N)[C@@]23C(=O)CC[C@@H]2CC[C@@H](C)[C@@]13C)OS(=O)(=O)c1ccc(C)cc1 ZINC000071786312 569698227 /nfs/dbraw/zinc/69/82/27/569698227.db2.gz AZMSCFZMIXAZQB-JXDPLCQUSA-N 0 0 471.619 4.728 50 30 JJEARN C#CCn1cnc(-c2ccccc2)c1NC(=O)c1ccc(N2C[C@@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000072313386 569701808 /nfs/dbraw/zinc/70/18/08/569701808.db2.gz PTEIFSGWTSVUFH-OALUTQOASA-N 0 0 457.534 4.826 50 30 JJEARN N#Cc1c(N)c(C(=O)Nc2ccccc2I)sc1Nc1ccccc1 ZINC000085417053 569710697 /nfs/dbraw/zinc/71/06/97/569710697.db2.gz JKRDPLLNOZQIDO-UHFFFAOYSA-N 0 0 460.300 4.802 50 30 JJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccc(Cl)cc4)[nH]c(=O)c32)cc1OC ZINC000086057543 569717418 /nfs/dbraw/zinc/71/74/18/569717418.db2.gz FKSDWQQUXKIWCV-KRWDZBQOSA-N 0 0 483.977 4.763 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000095011317 569721476 /nfs/dbraw/zinc/72/14/76/569721476.db2.gz BEZPAWQORRKRFE-HXUWFJFHSA-N 0 0 456.329 4.859 50 30 JJEARN COc1ccc(NC(=O)C(F)(F)C(F)(F)N2C(F)(F)C(F)(F)OC(F)(F)C2(F)F)cc1 ZINC000095540988 569726475 /nfs/dbraw/zinc/72/64/75/569726475.db2.gz CLAMYRAAIKZHBG-UHFFFAOYSA-N 0 0 480.205 4.565 50 30 JJEARN COc1cccc2c1Oc1ccccc1N=C2N1CCCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000095551407 569727720 /nfs/dbraw/zinc/72/77/20/569727720.db2.gz ALOKCSXSSQRCEJ-UHFFFAOYSA-N 0 0 452.514 4.599 50 30 JJEARN O=C(NC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)Nc1c(F)cc(F)cc1F ZINC000095722942 569728761 /nfs/dbraw/zinc/72/87/61/569728761.db2.gz XFDDFYYLXXRRGV-UHFFFAOYSA-N 0 0 490.278 4.948 50 30 JJEARN CCCCCCCN1C(=O)/C(=C/c2c(NCCC)nc3ccc(C)cn3c2=O)SC1=S ZINC000095927178 569730431 /nfs/dbraw/zinc/73/04/31/569730431.db2.gz UJOWNYJMKOFSIV-JXAWBTAJSA-N 0 0 458.653 4.996 50 30 JJEARN CC(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)C=C(/C=C\c2sccc2C)CC3(C)C)CC1 ZINC000096775147 569742912 /nfs/dbraw/zinc/74/29/12/569742912.db2.gz PVXYTRQGNKFFJH-WAYWQWQTSA-N 0 0 494.686 4.870 50 30 JJEARN CCOc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)OC)c(OCC)c3)C(=O)N2CC)cc1 ZINC000096936301 569743852 /nfs/dbraw/zinc/74/38/52/569743852.db2.gz FWKFYJFJXJIQMU-INCSMEFSSA-N 0 0 484.574 4.660 50 30 JJEARN COC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(CC(C)C)C2=O)cc1OC ZINC000097466939 569745204 /nfs/dbraw/zinc/74/52/04/569745204.db2.gz BYIQCUXYCRDBOZ-KPKWOQODSA-N 0 0 484.574 4.516 50 30 JJEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000097953026 569747468 /nfs/dbraw/zinc/74/74/68/569747468.db2.gz GIKJFGDQMYSGTC-RUZDIDTESA-N 0 0 486.678 4.931 50 30 JJEARN CCCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OCC)cc2)n(C)c1=O ZINC000097954638 569747698 /nfs/dbraw/zinc/74/76/98/569747698.db2.gz VMKTUQXJICMWTB-FQEVSTJZSA-N 0 0 481.641 4.834 50 30 JJEARN COc1cc(/C=C\C(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)cc(OC)c1OC ZINC000098008780 569749470 /nfs/dbraw/zinc/74/94/70/569749470.db2.gz LYOGOZDBUMPLST-QXMHVHEDSA-N 0 0 460.505 4.965 50 30 JJEARN C=CCO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000100056491 569752118 /nfs/dbraw/zinc/75/21/18/569752118.db2.gz OHCBJQXERNTLKZ-RLXMVLCYSA-N 0 0 490.596 4.662 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1C1CCCCC1)C(=S)NCC ZINC000036032261 569752168 /nfs/dbraw/zinc/75/21/68/569752168.db2.gz HCUMMGGHWVYLED-UHFFFAOYSA-N 0 0 474.696 4.553 50 30 JJEARN CC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1C=CC1C(=O)CC(C)(C)CC1=O ZINC000100068528 569752285 /nfs/dbraw/zinc/75/22/85/569752285.db2.gz WKPTXEACONHIHN-CMDGGOBGSA-N 0 0 455.894 4.963 50 30 JJEARN CCN1C(=O)/C(=C/N/N=C/c2c(Cl)cc(Cl)cc2Cl)c2ccc(C3=NNC(=O)CC3)cc21 ZINC000100192199 569755035 /nfs/dbraw/zinc/75/50/35/569755035.db2.gz ZDCHSKDVZBLTQM-XKCCEYGXSA-N 0 0 490.778 4.592 50 30 JJEARN COC(=O)C1=C(Nc2ccccc2Cl)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000036257354 569758960 /nfs/dbraw/zinc/75/89/60/569758960.db2.gz ATNQGNMYYKJSNX-LFIBNONCSA-N 0 0 461.923 4.519 50 30 JJEARN O=C1[C@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N1c1ccccc1 ZINC000100524693 569763530 /nfs/dbraw/zinc/76/35/30/569763530.db2.gz WIYJYLSEIMXMDN-PTHMFHIQSA-N 0 0 475.486 4.584 50 30 JJEARN CCOc1ccc(N2C(=O)C[C@@H](SC(=NCc3ccc(OC)cc3)Nc3ccccc3)C2=O)cc1 ZINC000100566341 569764857 /nfs/dbraw/zinc/76/48/57/569764857.db2.gz LCPUWHBQLAFFHS-XMMPIXPASA-N 0 0 489.597 4.937 50 30 JJEARN COc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)cc1 ZINC000100822176 569771393 /nfs/dbraw/zinc/77/13/93/569771393.db2.gz ZMUKDFCULKXBDN-QLYXXIJNSA-N 0 0 452.919 4.719 50 30 JJEARN COc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2C1=O ZINC000100822408 569771571 /nfs/dbraw/zinc/77/15/71/569771571.db2.gz XAXMAJCIFKXXAA-QOMWVZHYSA-N 0 0 452.919 4.719 50 30 JJEARN Cc1ccc(S(=O)(=O)OC[C@]2(C)CC=CC[C@]2(C)COS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000101138105 569784329 /nfs/dbraw/zinc/78/43/29/569784329.db2.gz BCBQZBHPVHFXSQ-PSWAGMNNSA-N 0 0 478.632 4.777 50 30 JJEARN CCCCCCCN1c2ccccc2/C(=C2/SC(=S)N(CC(=O)OCCC)C2=O)C1=O ZINC000101168064 569785629 /nfs/dbraw/zinc/78/56/29/569785629.db2.gz ASSPZQISRXOGSG-VXPUYCOJSA-N 0 0 460.621 4.528 50 30 JJEARN CCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1cc(Br)ccc1F ZINC000101285040 569789172 /nfs/dbraw/zinc/78/91/72/569789172.db2.gz SJAAHCYRAXJIHT-SFHVURJKSA-N 0 0 451.340 4.982 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000101287828 569789668 /nfs/dbraw/zinc/78/96/68/569789668.db2.gz UUZCBDKQDIVKSH-AYWGPLOBSA-N 0 0 460.917 4.922 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 ZINC000101313683 569792120 /nfs/dbraw/zinc/79/21/20/569792120.db2.gz QEDRSPWFUBFUGV-IUOUCKIRSA-N 0 0 474.538 4.658 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000101313889 569792410 /nfs/dbraw/zinc/79/24/10/569792410.db2.gz LEPFUPMRWSYLOH-CZNAVJSXSA-N 0 0 483.520 4.645 50 30 JJEARN CCCCCCCCC(=O)Nc1ccc2nc3c(nc2c1)[nH]c(=O)n(CCc1ccccc1)c3=O ZINC000101321714 569793424 /nfs/dbraw/zinc/79/34/24/569793424.db2.gz NYCUWBIBZOOKMJ-UHFFFAOYSA-N 0 0 473.577 4.565 50 30 JJEARN CCCCCCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000101341348 569793478 /nfs/dbraw/zinc/79/34/78/569793478.db2.gz LWGCUHYMQVYEAR-UHFFFAOYSA-N 0 0 487.648 4.607 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@@H](C)CC)N2[C@H]1c1ccc(C)cc1C ZINC000101384874 569795507 /nfs/dbraw/zinc/79/55/07/569795507.db2.gz JZXSWNFFCQLROG-SBUREZEXSA-N 0 0 453.608 4.912 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CC3)N2[C@@H]1c1ccccc1Cl ZINC000101389888 569795832 /nfs/dbraw/zinc/79/58/32/569795832.db2.gz CBDOCFJLOHQDII-OAQYLSRUSA-N 0 0 457.983 4.560 50 30 JJEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@H](c2cccc(F)c2)N(C(=O)CC)CC3)o1 ZINC000037606942 569798950 /nfs/dbraw/zinc/79/89/50/569798950.db2.gz YIPKFOIRNZPWRO-SANMLTNESA-N 0 0 462.521 4.798 50 30 JJEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2cccc(C)c2)N(C(=O)CC)CC3)o1 ZINC000037610842 569799299 /nfs/dbraw/zinc/79/92/99/569799299.db2.gz ZSWLQCQVLRWIQQ-HHHXNRCGSA-N 0 0 458.558 4.967 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000038315454 569801219 /nfs/dbraw/zinc/80/12/19/569801219.db2.gz SGCUAWMMHUEDKY-VEDVITAVSA-N 0 0 477.557 4.556 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2[C@H]1c1ccc(C)cc1C ZINC000102258695 569811655 /nfs/dbraw/zinc/81/16/55/569811655.db2.gz LBXZMDGAYWCSGW-QHCPKHFHSA-N 0 0 451.592 4.620 50 30 JJEARN N#C[C@@H](C(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc2ccccc2n1 ZINC000040150589 569819653 /nfs/dbraw/zinc/81/96/53/569819653.db2.gz ZGMCVFZYECNJRA-HXUWFJFHSA-N 0 0 451.448 4.982 50 30 JJEARN CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC ZINC000102767409 569823218 /nfs/dbraw/zinc/82/32/18/569823218.db2.gz CZXINPNTHRBICH-ZONZVBGPSA-N 0 0 497.551 4.797 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)cc1C ZINC000102863121 569825243 /nfs/dbraw/zinc/82/52/43/569825243.db2.gz OGLSBPKYPSZUMM-HOGKFDNTSA-N 0 0 493.357 4.783 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000103143802 569833396 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CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1OC ZINC000002926045 194171708 /nfs/dbraw/zinc/17/17/08/194171708.db2.gz HCHKCCLJGDAONV-DCFHFQCYSA-N 0 0 491.584 4.645 50 30 JJEARN C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1Cl ZINC000002867034 194166966 /nfs/dbraw/zinc/16/69/66/194166966.db2.gz ZBVFFZPGINPOLW-UHFFFAOYSA-N 0 0 494.379 4.822 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1-2 ZINC000003003080 194199676 /nfs/dbraw/zinc/19/96/76/194199676.db2.gz NCKBVGUUVOJLQD-SFHVURJKSA-N 0 0 471.336 4.811 50 30 JJEARN CC[C@@H](C)n1c2nc3ccccc3nc2c(C#N)c1NC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000003196327 194237753 /nfs/dbraw/zinc/23/77/53/194237753.db2.gz IUEZUJMMLHZOII-CQSZACIVSA-N 0 0 459.506 4.705 50 30 JJEARN CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2Sc2ccccc2C#N)cc1 ZINC000003228639 194245018 /nfs/dbraw/zinc/24/50/18/194245018.db2.gz SCPNPWUKTACJSO-MRXNPFEDSA-N 0 0 459.527 4.852 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3cccs3)n1C[C@H]1CCCO1)CCCC2 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CCOC(=O)c1c(C)c2ccccc2nc1[C@@]1(C#N)Cc2cc([N+](=O)[O-])ccc2N2CCC[C@@H]21 ZINC000012597372 195043732 /nfs/dbraw/zinc/04/37/32/195043732.db2.gz RUDAYEMHEHFFNO-ATIYNZHBSA-N 0 0 456.502 4.615 50 30 JJEARN N#Cc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 ZINC000012808969 195143285 /nfs/dbraw/zinc/14/32/85/195143285.db2.gz XMWRDCKAIDHBSV-UHFFFAOYSA-N 0 0 494.620 4.831 50 30 JJEARN Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1 ZINC000012815952 195146901 /nfs/dbraw/zinc/14/69/01/195146901.db2.gz KXNVHMXTHBBJBK-UHFFFAOYSA-N 0 0 454.486 4.725 50 30 JJEARN CCN(Cc1cccc(F)c1)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1 ZINC000012819496 195148694 /nfs/dbraw/zinc/14/86/94/195148694.db2.gz YYLXJYQAVFZPED-UHFFFAOYSA-N 0 0 472.545 4.537 50 30 JJEARN Cn1nc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000020617496 195189215 /nfs/dbraw/zinc/18/92/15/195189215.db2.gz GPNGPWCTPKCKHN-UHFFFAOYSA-N 0 0 490.614 4.549 50 30 JJEARN Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(Cl)cc2)CC2CCC(C(=O)NO)CC2)c(C)c1 ZINC000020665222 195198425 /nfs/dbraw/zinc/19/84/25/195198425.db2.gz HFYTVWQKINZUDR-UHFFFAOYSA-N 0 0 479.042 4.768 50 30 JJEARN CCc1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c(C#N)c2c1CSC(C)(C)C2 ZINC000020840480 195229970 /nfs/dbraw/zinc/22/99/70/195229970.db2.gz FOZRSCCCPRQMLG-UHFFFAOYSA-N 0 0 451.665 4.603 50 30 JJEARN Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000020991975 195262524 /nfs/dbraw/zinc/26/25/24/195262524.db2.gz VPZNPKBDLUIXMO-AWEZNQCLSA-N 0 0 457.317 4.602 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CCc1nc(CSc3nc4ccccc4o3)no1)CCCC2 ZINC000021355505 195297538 /nfs/dbraw/zinc/29/75/38/195297538.db2.gz QWKGQSJEUSKONT-UHFFFAOYSA-N 0 0 465.560 4.886 50 30 JJEARN Cc1cc(N2CCCC2)ccc1NC(=O)CON=C(N)c1ccc(COc2ccccc2F)cc1 ZINC000058441803 195379816 /nfs/dbraw/zinc/37/98/16/195379816.db2.gz BCRBLFCXPWLGGN-UHFFFAOYSA-N 0 0 476.552 4.589 50 30 JJEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl ZINC000105812573 195447684 /nfs/dbraw/zinc/44/76/84/195447684.db2.gz UCZGMTZGWYDTJT-MDWZMJQESA-N 0 0 454.741 4.661 50 30 JJEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 ZINC000106340726 195452772 /nfs/dbraw/zinc/45/27/72/195452772.db2.gz COVIEYRRXPUUBC-PWRODBHTSA-N 0 0 498.457 4.703 50 30 JJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102368731 130122746 /nfs/dbraw/zinc/12/27/46/130122746.db2.gz NQHDHQZLEKRHPR-AYWGPLOBSA-N 0 0 479.964 4.836 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102432765 130130246 /nfs/dbraw/zinc/13/02/46/130130246.db2.gz XFAWVIVOBZIOKT-MOBKVPTQSA-N 0 0 493.357 4.865 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000102524145 130176543 /nfs/dbraw/zinc/17/65/43/130176543.db2.gz FROSJZMCLJZVKY-AYWGPLOBSA-N 0 0 478.932 4.764 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1 ZINC000102542806 130199002 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/nfs/dbraw/zinc/25/05/90/130250590.db2.gz BKGVQXPVNZAAAM-SBXHHDGASA-N 0 0 451.563 4.660 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000102708066 130254480 /nfs/dbraw/zinc/25/44/80/130254480.db2.gz ICNPBLWZSJEDGC-NXLSWJSLSA-N 0 0 458.514 4.501 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000102799261 130308150 /nfs/dbraw/zinc/30/81/50/130308150.db2.gz WWQKRXCBNKCITH-WOOAAIBNSA-N 0 0 462.527 4.563 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000102862154 130334039 /nfs/dbraw/zinc/33/40/39/130334039.db2.gz ZNLCJCZCLXFBBP-TVXPFAQOSA-N 0 0 485.536 4.649 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102862397 130334577 /nfs/dbraw/zinc/33/45/77/130334577.db2.gz OZQRCFCPYYFNPG-IUKMQXEJSA-N 0 0 472.541 4.891 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000102864555 130336468 /nfs/dbraw/zinc/33/64/68/130336468.db2.gz LOFAGOLZFJZIQF-YDJIHCHBSA-N 0 0 468.506 4.543 50 30 JJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000102879112 130354198 /nfs/dbraw/zinc/35/41/98/130354198.db2.gz DBQNALWELZAHMI-LFVOPCPISA-N 0 0 451.523 4.909 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O ZINC000102882035 130360384 /nfs/dbraw/zinc/36/03/84/130360384.db2.gz QNPMWDMEWQAQPR-AMKIGSDESA-N 0 0 485.536 4.736 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102883946 130364414 /nfs/dbraw/zinc/36/44/14/130364414.db2.gz FDBASZOBIIAXHK-PNHZJWGWSA-N 0 0 460.917 4.680 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102883943 130364467 /nfs/dbraw/zinc/36/44/67/130364467.db2.gz FDBASZOBIIAXHK-NMSSPVSYSA-N 0 0 460.917 4.680 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000102926477 130398221 /nfs/dbraw/zinc/39/82/21/130398221.db2.gz KLFDLJOKNIHHKS-NEMSTITPSA-N 0 0 455.510 4.641 50 30 JJEARN C#CCOC[C@@H](O)CN(Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036308007 518303734 /nfs/dbraw/zinc/30/37/34/518303734.db2.gz PGXXWXALBJYMFK-DEOSSOPVSA-N 0 0 477.580 4.902 50 30 JJEARN C#CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(C)c(Cl)c2)cc1OC ZINC000020898705 518330982 /nfs/dbraw/zinc/33/09/82/518330982.db2.gz YURTWZOLBZTOCH-HSZRJFAPSA-N 0 0 467.978 4.938 50 30 JJEARN C#CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1OC ZINC000020891207 518331669 /nfs/dbraw/zinc/33/16/69/518331669.db2.gz DMBFIRXKWAUTNU-JOCHJYFZSA-N 0 0 476.583 4.586 50 30 JJEARN CC(=O)c1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1 ZINC000020575722 518343332 /nfs/dbraw/zinc/34/33/32/518343332.db2.gz BSPZHIUDGPLFSM-BKUYFWCQSA-N 0 0 452.557 4.745 50 30 JJEARN C#C[C@@](C)(CC)NC(=O)c1nn2c(nc(-c3ccccc3OC)cc2C(F)(F)F)c1Cl ZINC000012418537 518351657 /nfs/dbraw/zinc/35/16/57/518351657.db2.gz LXYMBZHDOHQBPJ-FQEVSTJZSA-N 0 0 450.848 4.609 50 30 JJEARN C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)c2ccccc2C)c1 ZINC000017136216 518450891 /nfs/dbraw/zinc/45/08/91/518450891.db2.gz LYFZYNDCZVULBC-XYGWBWBKSA-N 0 0 486.391 4.712 50 30 JJEARN C=C(C)COc1c(Br)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1OC ZINC000000651654 518609237 /nfs/dbraw/zinc/60/92/37/518609237.db2.gz KPBIXMUPSBZNFN-MFOYZWKCSA-N 0 0 473.279 4.665 50 30 JJEARN C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(N3CCOCC3)cc2)cc1 ZINC000015001389 518650615 /nfs/dbraw/zinc/65/06/15/518650615.db2.gz BAFNAAMJUHWZST-UHFFFAOYSA-N 0 0 477.992 4.892 50 30 JJEARN C=CCC(O)(CC=C)[C@@H](CCSC)NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000012292113 518687856 /nfs/dbraw/zinc/68/78/56/518687856.db2.gz CLTXNAGJQHVMHB-JOCHJYFZSA-N 0 0 454.661 4.963 50 30 JJEARN C=CCN(C(=O)CSc1nc2sc(C)c(CC)c2c(=O)n1C[C@H]1CCCO1)c1ccccc1 ZINC000011771076 518733636 /nfs/dbraw/zinc/73/36/36/518733636.db2.gz BRWUIAZZVHQXFP-LJQANCHMSA-N 0 0 483.659 4.819 50 30 JJEARN C=CCN(C(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC)c1nc2c(s1)CCCC2 ZINC000015968831 518737197 /nfs/dbraw/zinc/73/71/97/518737197.db2.gz NHAMSHOJLRWOTQ-UHFFFAOYSA-N 0 0 487.581 4.660 50 30 JJEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccc(F)cc1)C(=O)c1ccccc1OC ZINC000035765561 518744417 /nfs/dbraw/zinc/74/44/17/518744417.db2.gz YFHWWQDHGHXZMG-UHFFFAOYSA-N 0 0 450.510 4.593 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)C1CCCC1 ZINC000036120260 518749323 /nfs/dbraw/zinc/74/93/23/518749323.db2.gz KJWCCBBESZJXRZ-QHCPKHFHSA-N 0 0 452.620 4.766 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)c1cccs1 ZINC000036121263 518750531 /nfs/dbraw/zinc/75/05/31/518750531.db2.gz LGQCMGWJQKGURH-FQEVSTJZSA-N 0 0 470.591 4.782 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C(=O)c1ccc(C)cc1 ZINC000036117511 518750671 /nfs/dbraw/zinc/75/06/71/518750671.db2.gz OHJGQLYDRHVHQZ-VWLOTQADSA-N 0 0 490.625 4.898 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)Cc1ccccc1 ZINC000036121281 518750982 /nfs/dbraw/zinc/75/09/82/518750982.db2.gz OZSQXJUTACXXQV-DEOSSOPVSA-N 0 0 478.589 4.649 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)c1ccc(OC)cc1 ZINC000036121265 518751185 /nfs/dbraw/zinc/75/11/85/518751185.db2.gz NRKKLNZOJNINCC-DEOSSOPVSA-N 0 0 494.588 4.729 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(=O)c1ccc(C)cc1 ZINC000036119737 518751242 /nfs/dbraw/zinc/75/12/42/518751242.db2.gz XFPGPBNFAJELEK-DEOSSOPVSA-N 0 0 460.599 4.890 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C(=O)c1ccccc1F ZINC000036117516 518751398 /nfs/dbraw/zinc/75/13/98/518751398.db2.gz JRPSSXIPOMILJK-DEOSSOPVSA-N 0 0 494.588 4.729 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(=O)c1ccccc1C ZINC000036119752 518753036 /nfs/dbraw/zinc/75/30/36/518753036.db2.gz YEWNOSABCRZNNP-DEOSSOPVSA-N 0 0 460.599 4.890 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)c1ccccc1 ZINC000036121799 518754225 /nfs/dbraw/zinc/75/42/25/518754225.db2.gz GYFPCACXNSDDNX-HSZRJFAPSA-N 0 0 464.562 4.720 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)c1cccc(F)c1 ZINC000036117517 518754506 /nfs/dbraw/zinc/75/45/06/518754506.db2.gz GMEGSBOYPUMAJK-XMMPIXPASA-N 0 0 494.588 4.729 50 30 JJEARN C=CCN(CC=C)C(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@@H]3CCCO3)n(C)c21 ZINC000011784862 518766057 /nfs/dbraw/zinc/76/60/57/518766057.db2.gz IVISELNHXILADN-QFIPXVFZSA-N 0 0 450.583 4.758 50 30 JJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1 ZINC000011612175 518770282 /nfs/dbraw/zinc/77/02/82/518770282.db2.gz ULQXJBWOOIRRPQ-UHFFFAOYSA-N 0 0 453.589 4.734 50 30 JJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(cccc3Br)s2)cc1 ZINC000009599647 518772518 /nfs/dbraw/zinc/77/25/18/518772518.db2.gz NHKVQJPLCUDPRB-UHFFFAOYSA-N 0 0 492.420 4.674 50 30 JJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(Cl)ccc3Cl)o2)cc1 ZINC000016047599 518772533 /nfs/dbraw/zinc/77/25/33/518772533.db2.gz XDQDGIICMAUTGR-UHFFFAOYSA-N 0 0 493.372 4.658 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(Cl)c2)n1C(C)C)C(=O)c1ccccc1 ZINC000036042777 518794013 /nfs/dbraw/zinc/79/40/13/518794013.db2.gz DLNMMJURYCBCMI-UHFFFAOYSA-N 0 0 472.010 4.920 50 30 JJEARN C=CCN(Cc1csc(COc2ccc(C)c(C)c2)n1)S(=O)(=O)c1ccc(OC)cc1 ZINC000036032304 518795416 /nfs/dbraw/zinc/79/54/16/518795416.db2.gz CLGHJPKIFDANFW-UHFFFAOYSA-N 0 0 458.605 4.724 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2C)n1CC(C)C)C(=O)c1cccs1 ZINC000036039829 518795428 /nfs/dbraw/zinc/79/54/28/518795428.db2.gz VFSHAIAVQYYHAI-UHFFFAOYSA-N 0 0 471.648 4.711 50 30 JJEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCC(C)C)c1 ZINC000010027312 518811961 /nfs/dbraw/zinc/81/19/61/518811961.db2.gz PVUWCJUVVLONFB-UHFFFAOYSA-N 0 0 450.988 4.506 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCCc3cc(OC)ccc32)c1 ZINC000010542199 518819517 /nfs/dbraw/zinc/81/95/17/518819517.db2.gz WXHPOMBOYDUIRB-UHFFFAOYSA-N 0 0 462.571 4.670 50 30 JJEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccs2)c1 ZINC000003558005 518820995 /nfs/dbraw/zinc/82/09/95/518820995.db2.gz BCBLBYMPJKDPTG-UHFFFAOYSA-N 0 0 477.007 4.721 50 30 JJEARN C=CCN1C(=O)/C(=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)SC1=S ZINC000009310678 518833383 /nfs/dbraw/zinc/83/33/83/518833383.db2.gz XVIRVDXTHADDEK-UDWIEESQSA-N 0 0 451.548 4.806 50 30 JJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000009359690 518835172 /nfs/dbraw/zinc/83/51/72/518835172.db2.gz KHGAEERFFPOZEO-KRWDZBQOSA-N 0 0 477.152 4.976 50 30 JJEARN C=CCNC(=O)c1c(=O)cc(C)n2c1C[C@@H](c1ccccn1)Sc1ccc(C(F)(F)F)cc1-2 ZINC000012453218 518930784 /nfs/dbraw/zinc/93/07/84/518930784.db2.gz MLSHRELUAHBWPS-NRFANRHFSA-N 0 0 471.504 4.865 50 30 JJEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 ZINC000012363567 518944226 /nfs/dbraw/zinc/94/42/26/518944226.db2.gz CWWRCZUZRJBDQB-MUUNZHRXSA-N 0 0 485.609 4.671 50 30 JJEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1 ZINC000016156189 518971609 /nfs/dbraw/zinc/97/16/09/518971609.db2.gz UDITWUJJQIOHSG-HSZRJFAPSA-N 0 0 478.936 4.558 50 30 JJEARN C=CCOC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n32)nc1C ZINC000015831948 518979740 /nfs/dbraw/zinc/97/97/40/518979740.db2.gz RYBGDSFCTDVYMM-UHFFFAOYSA-N 0 0 481.603 4.646 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036304509 518987142 /nfs/dbraw/zinc/98/71/42/518987142.db2.gz ZVLZWSABMIXIAI-QHCPKHFHSA-N 0 0 463.578 4.510 50 30 JJEARN CC(C)(C)c1cc(NC(=NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)no1 ZINC000006235127 518997928 /nfs/dbraw/zinc/99/79/28/518997928.db2.gz CVJJJFWQCYWZAI-UHFFFAOYSA-N 0 0 462.369 4.982 50 30 JJEARN CC(C)(C)c1ccc(C(=N)NOC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)cc1 ZINC000008618111 519011529 /nfs/dbraw/zinc/01/15/29/519011529.db2.gz ZFPUBCZRHOIAKZ-UHFFFAOYSA-N 0 0 475.427 4.574 50 30 JJEARN C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1Cl ZINC000009296116 519016956 /nfs/dbraw/zinc/01/69/56/519016956.db2.gz SORNZNZEVRTVOK-RGEXLXHISA-N 0 0 469.946 4.766 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016731787 519018568 /nfs/dbraw/zinc/01/85/68/519018568.db2.gz NKDFGQPUGDBHBU-HSZRJFAPSA-N 0 0 480.517 4.553 50 30 JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000016732454 519022051 /nfs/dbraw/zinc/02/20/51/519022051.db2.gz IQXGNPNFNUZMQX-UNMCSNQZSA-N 0 0 498.373 4.771 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)c(C)c1 ZINC000009994533 519022806 /nfs/dbraw/zinc/02/28/06/519022806.db2.gz MZGAZXQCSMRKBT-DEOSSOPVSA-N 0 0 458.489 4.872 50 30 JJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000009461122 519041374 /nfs/dbraw/zinc/04/13/74/519041374.db2.gz DBVRHNVOAAXURH-HSZRJFAPSA-N 0 0 477.948 4.770 50 30 JJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccccn2)cc1OC ZINC000016736768 519045303 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CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)C1CCCCC1)(C(F)(F)F)C(=O)N2Cc1ccccc1 ZINC000009459550 520290648 /nfs/dbraw/zinc/29/06/48/520290648.db2.gz WOMYBPIQAGJFNH-XMMPIXPASA-N 0 0 462.512 4.670 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000009271574 520329541 /nfs/dbraw/zinc/32/95/41/520329541.db2.gz UAQVEAZHWFVFBM-VWLOTQADSA-N 0 0 489.572 4.739 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000012487743 520331706 /nfs/dbraw/zinc/33/17/06/520331706.db2.gz QWCMPDSDUTVZMW-XMMPIXPASA-N 0 0 458.514 4.970 50 30 JJEARN CCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2OCC)cc1 ZINC000002531921 520337018 /nfs/dbraw/zinc/33/70/18/520337018.db2.gz NADSYUBZYXFPGI-OVVQPSECSA-N 0 0 496.585 4.714 50 30 JJEARN CCOC(=O)C(N=Nc1ccc(Cl)cc1Cl)C(=O)CSc1nc(C)c(C)c(C)c1C#N ZINC000012369772 520394073 /nfs/dbraw/zinc/39/40/73/520394073.db2.gz ZDUQYWKIRBVZNG-ZXVVBBHZSA-N 0 0 479.389 4.878 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000020595504 520419910 /nfs/dbraw/zinc/41/99/10/520419910.db2.gz QMDFOIWFTNPYNG-FIMBPPNMSA-N 0 0 495.616 4.964 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009354302 520421232 /nfs/dbraw/zinc/42/12/32/520421232.db2.gz MBZYOWDUXWACJH-HSZRJFAPSA-N 0 0 478.501 4.572 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009507083 520421946 /nfs/dbraw/zinc/42/19/46/520421946.db2.gz XKFBJGBYHOUGTR-HSZRJFAPSA-N 0 0 462.502 4.872 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000009508047 520467521 /nfs/dbraw/zinc/46/75/21/520467521.db2.gz KQIAPCUWVUBVIR-HSZRJFAPSA-N 0 0 478.501 4.572 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OC)c(OCC)c1 ZINC000016688307 520504221 /nfs/dbraw/zinc/50/42/21/520504221.db2.gz JRKPAHKKOQRUNX-HXUWFJFHSA-N 0 0 453.922 4.879 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OCC)c(OC)c1 ZINC000009295809 520504628 /nfs/dbraw/zinc/50/46/28/520504628.db2.gz KDCCEXFJAZJCMQ-HXUWFJFHSA-N 0 0 498.373 4.988 50 30 JJEARN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002573656 520528257 /nfs/dbraw/zinc/52/82/57/520528257.db2.gz UZETUYWCDMEAAG-JOCHJYFZSA-N 0 0 482.964 4.702 50 30 JJEARN CCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000009210540 520544756 /nfs/dbraw/zinc/54/47/56/520544756.db2.gz VVUAJTASHDUOAR-QFIPXVFZSA-N 0 0 484.559 4.710 50 30 JJEARN CCOc1cc(/C=C\C(=O)c2cc3ccccc3o2)cc(Br)c1OCC(=O)N(C)C ZINC000033527821 520638215 /nfs/dbraw/zinc/63/82/15/520638215.db2.gz APDJBQREGVVJBT-KTKRTIGZSA-N 0 0 472.335 4.957 50 30 JJEARN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000015018830 520642653 /nfs/dbraw/zinc/64/26/53/520642653.db2.gz NTZIPVNJMNBOIE-MZJWZYIUSA-N 0 0 475.505 4.740 50 30 JJEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000009177949 520649300 /nfs/dbraw/zinc/64/93/00/520649300.db2.gz ORZVEJGMBRVELU-AYWGPLOBSA-N 0 0 470.997 4.891 50 30 JJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000003110539 520700335 /nfs/dbraw/zinc/70/03/35/520700335.db2.gz SSEPQPYFPJXSGR-JOCHJYFZSA-N 0 0 472.538 4.559 50 30 JJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000003073705 520700776 /nfs/dbraw/zinc/70/07/76/520700776.db2.gz KHNPSSAHWKAIEX-JOCHJYFZSA-N 0 0 457.567 4.660 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000009373721 520775577 /nfs/dbraw/zinc/77/55/77/520775577.db2.gz OXIAWAIBRABKKT-XRHLQHRESA-N 0 0 499.563 4.935 50 30 biogenic JJEARN CCOC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000009130408 520780461 /nfs/dbraw/zinc/78/04/61/520780461.db2.gz DUAHJEVYJODNSF-VWLOTQADSA-N 0 0 494.588 4.892 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009235804 520784014 /nfs/dbraw/zinc/78/40/14/520784014.db2.gz CVOGHHDOBIADRR-FQEVSTJZSA-N 0 0 468.506 4.786 50 30 JJEARN CCOC(=O)COc1ccc(C=C2SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1Cl ZINC000003463063 520799879 /nfs/dbraw/zinc/79/98/79/520799879.db2.gz ZKOWWPOGVSPBTO-UYRXBGFRSA-N 0 0 487.961 4.826 50 30 JJEARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc(CN3CCOCC3)cs2)C2=C(CC(C)(C)CC2=O)N1 ZINC000012402809 520809121 /nfs/dbraw/zinc/80/91/21/520809121.db2.gz LEJXQUHOJSSIMQ-AREMUKBSSA-N 0 0 491.657 4.823 50 30 JJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 ZINC000003098456 520817677 /nfs/dbraw/zinc/81/76/77/520817677.db2.gz BWKCKDXMKKIXKC-NRFANRHFSA-N 0 0 474.351 4.632 50 30 JJEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019806082 520822992 /nfs/dbraw/zinc/82/29/92/520822992.db2.gz NGWNWBCKQJXUAB-DEOSSOPVSA-N 0 0 460.530 4.985 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000019848174 520824051 /nfs/dbraw/zinc/82/40/51/520824051.db2.gz YBAYLPQHMSKZGH-YIGJPRQDSA-N 0 0 465.571 4.538 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCCc2c(C)nn(C)c2C)Nc2ccccc2C)cc1OCC ZINC000032973523 520871947 /nfs/dbraw/zinc/87/19/47/520871947.db2.gz HVLWDSOOESHMOF-UHFFFAOYSA-N 0 0 477.609 4.583 50 30 JJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009086224 520878205 /nfs/dbraw/zinc/87/82/05/520878205.db2.gz KWCCBMCMIKPWAG-LJQANCHMSA-N 0 0 450.318 4.617 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009312136 520880925 /nfs/dbraw/zinc/88/09/25/520880925.db2.gz QLVMRCJQYYYWDW-VWLOTQADSA-N 0 0 489.524 4.894 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009135492 520880971 /nfs/dbraw/zinc/88/09/71/520880971.db2.gz HCIXHNGKGKUQSK-JOCHJYFZSA-N 0 0 494.569 4.959 50 30 JJEARN CCCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)c1 ZINC000016733379 520898332 /nfs/dbraw/zinc/89/83/32/520898332.db2.gz MUVGFNFBZLNDDG-JOCHJYFZSA-N 0 0 465.575 4.792 50 30 JJEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1 ZINC000009353978 520908811 /nfs/dbraw/zinc/90/88/11/520908811.db2.gz CPXUXTHKXQVWMD-AVRWGWEMSA-N 0 0 479.573 4.804 50 30 JJEARN CCC[C@H](C)C(=O)N1CCN(C[C@@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000022672960 520995215 /nfs/dbraw/zinc/99/52/15/520995215.db2.gz GPURDRPHBHGNAK-PWUYWRBVSA-N 0 0 488.676 4.997 50 30 JJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009375278 521033998 /nfs/dbraw/zinc/03/39/98/521033998.db2.gz BBSBVBVHQRJRPT-DEOSSOPVSA-N 0 0 459.498 4.885 50 30 JJEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009413926 521034004 /nfs/dbraw/zinc/03/40/04/521034004.db2.gz JXKUGMJAJBEDHL-CFRJWTBHSA-N 0 0 471.509 4.982 50 30 JJEARN CCCC[C@@H]1S/C(=N/N=C/c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O ZINC000009380011 521118068 /nfs/dbraw/zinc/11/80/68/521118068.db2.gz PTTVGUDRVWHQJS-SNPIYUIBSA-N 0 0 455.580 4.737 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OCC ZINC000016734508 521236040 /nfs/dbraw/zinc/23/60/40/521236040.db2.gz BCNJNDMDXHSRLX-XMMPIXPASA-N 0 0 476.504 4.797 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009424168 521238037 /nfs/dbraw/zinc/23/80/37/521238037.db2.gz LDZLOKMZWXBYJM-RUZDIDTESA-N 0 0 471.509 4.635 50 30 JJEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC)[C@H]3c2cccs2)cc1OC ZINC000009805155 521241233 /nfs/dbraw/zinc/24/12/33/521241233.db2.gz HQWLGOCNXDUKKO-HFJWLAOPSA-N 0 0 497.613 4.707 50 30 JJEARN CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OCC ZINC000012412149 521246069 /nfs/dbraw/zinc/24/60/69/521246069.db2.gz KZIMRRVIFWXGSF-PPYUERFYSA-N 0 0 450.535 4.715 50 30 JJEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000033650717 521253523 /nfs/dbraw/zinc/25/35/23/521253523.db2.gz YXPKRHPWUNOSFX-JYAWBRCSSA-N 0 0 455.580 4.737 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009424996 521266750 /nfs/dbraw/zinc/26/67/50/521266750.db2.gz LDZLOKMZWXBYJM-VWLOTQADSA-N 0 0 471.509 4.635 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1OC ZINC000009379996 521267347 /nfs/dbraw/zinc/26/73/47/521267347.db2.gz KGCITHZVQKXDRW-VWLOTQADSA-N 0 0 497.588 4.662 50 30 JJEARN CCOc1ccc2nc(N=C(NC(=O)c3ccc(C)cc3)NC(=O)c3ccc(C)cc3)nc(C)c2c1 ZINC000002282173 521304271 /nfs/dbraw/zinc/30/42/71/521304271.db2.gz LGYSYQGSKUPTRU-UHFFFAOYSA-N 0 0 481.556 4.801 50 30 JJEARN CCCc1c(C(=O)ONC(=N)c2ccc(C(F)(F)F)cc2)cnn1-c1ccc(Cl)cc1 ZINC000012340314 521335949 /nfs/dbraw/zinc/33/59/49/521335949.db2.gz IQZKRATVRBJWRG-UHFFFAOYSA-N 0 0 450.848 4.974 50 30 JJEARN CCOC(=O)[C@]1(C#N)[C@@H](c2ccco2)[C@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@H]21 ZINC000009425319 521349014 /nfs/dbraw/zinc/34/90/14/521349014.db2.gz CTCYTGUEYIQDTL-QNVWVOQGSA-N 0 0 496.519 4.529 50 30 JJEARN CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c1C ZINC000009158831 521360066 /nfs/dbraw/zinc/36/00/66/521360066.db2.gz OAWRCZBTFXBQPR-QFIPXVFZSA-N 0 0 493.947 4.635 50 30 JJEARN CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1nc(CC)c2c(c1C#N)CCCC2 ZINC000012249723 521391698 /nfs/dbraw/zinc/39/16/98/521391698.db2.gz SBCCMNQEWBTOFD-UHFFFAOYSA-N 0 0 457.621 4.980 50 30 JJEARN CCOc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1 ZINC000016361180 521413918 /nfs/dbraw/zinc/41/39/18/521413918.db2.gz HZQCARLJIULPRI-XTZPKPCCSA-N 0 0 481.589 4.574 50 30 JJEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000015837066 521417253 /nfs/dbraw/zinc/41/72/53/521417253.db2.gz BDAXWNHGIAPYRL-SSOJOUAXSA-N 0 0 470.525 4.582 50 30 JJEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc4c(cc3Br)OCO4)C(=O)N2C)cc1 ZINC000009076193 521464252 /nfs/dbraw/zinc/46/42/52/521464252.db2.gz ZCGPJGQEHKFELT-MSWMJEJWSA-N 0 0 489.347 4.588 50 30 JJEARN CCOC(=O)c1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1 ZINC000020575788 521478752 /nfs/dbraw/zinc/47/87/52/521478752.db2.gz PNXNPFJAKQOETH-MOSHPQCFSA-N 0 0 486.546 4.550 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009087246 521482410 /nfs/dbraw/zinc/48/24/10/521482410.db2.gz XQDNMEHYSULMPG-XMMPIXPASA-N 0 0 487.508 4.663 50 30 JJEARN CCOc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000002879244 521512336 /nfs/dbraw/zinc/51/23/36/521512336.db2.gz DVOOZPMKNQGZOZ-UHFFFAOYSA-N 0 0 495.626 4.707 50 30 JJEARN CCOC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccc(CC)cc3)c3ccccc3C2=O)cc1 ZINC000008439156 521519955 /nfs/dbraw/zinc/51/99/55/521519955.db2.gz MSNNODFKCCTJOS-RMLRFSFXSA-N 0 0 488.565 4.796 50 30 JJEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000012468907 521521496 /nfs/dbraw/zinc/52/14/96/521521496.db2.gz PESRAOJLJOFCKY-VUDXFGETSA-N 0 0 483.924 4.843 50 30 JJEARN CCCN(CCC)S(=O)(=O)c1ccc2[nH]cc(/C=N\NC(=S)Nc3cccc(Cl)c3)c2c1 ZINC000032961207 521650331 /nfs/dbraw/zinc/65/03/31/521650331.db2.gz BWAZNUYSDXQWSA-MYYYXRDXSA-N 0 0 492.070 4.953 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC ZINC000002927550 521709563 /nfs/dbraw/zinc/70/95/63/521709563.db2.gz NCIOZBGAZJHFET-QFIPXVFZSA-N 0 0 459.608 4.604 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1OC ZINC000002981192 521709672 /nfs/dbraw/zinc/70/96/72/521709672.db2.gz HWYYNPAIDNHBCS-QHCPKHFHSA-N 0 0 489.634 4.613 50 30 JJEARN COC(=O)c1c2ccc(Br)c(OCc3ccccc3C#N)c2sc1NC(C)=O ZINC000033113682 521795645 /nfs/dbraw/zinc/79/56/45/521795645.db2.gz UWNZPQWXQXJJQB-UHFFFAOYSA-N 0 0 459.321 4.859 50 30 JJEARN COc1cc(/C=C2/S/C(=N/C(C)=O)NC2=O)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000033288474 521950988 /nfs/dbraw/zinc/95/09/88/521950988.db2.gz JKYCOTMHTXGPCE-GIJQJNRQSA-N 0 0 451.331 4.687 50 30 JJEARN COc1cc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(F)cc3)S2)ccc1OCc1ccccc1 ZINC000012197119 521988559 /nfs/dbraw/zinc/98/85/59/521988559.db2.gz IPKSGMNBPIDJRK-QNBNLKTOSA-N 0 0 463.534 4.578 50 30 JJEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000015018744 521993223 /nfs/dbraw/zinc/99/32/23/521993223.db2.gz YVDTUGLMSVBFDS-DHRITJCHSA-N 0 0 493.476 4.592 50 30 JJEARN COc1cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc(OC)c1O ZINC000009310234 521995337 /nfs/dbraw/zinc/99/53/37/521995337.db2.gz OJAKWKALISBMDH-MFKUBSTISA-N 0 0 457.494 4.528 50 30 JJEARN COc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccc(Cl)c(Cl)c1 ZINC000009235183 522003995 /nfs/dbraw/zinc/00/39/95/522003995.db2.gz XGGIZLAVODKECR-HCGXMYGOSA-N 0 0 456.127 4.817 50 30 JJEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009312142 522170680 /nfs/dbraw/zinc/17/06/80/522170680.db2.gz JZVNTGDFVFPEML-GKVSMKOHSA-N 0 0 483.520 4.575 50 30 JJEARN COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(F)cc2)C3=O)cc(OC)c1OC ZINC000009210588 522172262 /nfs/dbraw/zinc/17/22/62/522172262.db2.gz XCURAUJJLRPDAP-JMIUGGIZSA-N 0 0 450.418 4.687 50 30 JJEARN COC(=O)c1ccccc1Sc1c(/C=N/OC(=O)c2ccccc2)c(C(F)(F)F)nn1C ZINC000001387953 522290524 /nfs/dbraw/zinc/29/05/24/522290524.db2.gz GRIDBVJZDYNNEL-BRJLIKDPSA-N 0 0 463.437 4.568 50 30 JJEARN COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000009720417 522307746 /nfs/dbraw/zinc/30/77/46/522307746.db2.gz YRKITCCXFZYFDW-UHFFFAOYSA-N 0 0 494.565 4.899 50 30 JJEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000009185676 522418340 /nfs/dbraw/zinc/41/83/40/522418340.db2.gz WEVGWETYUWHNQA-IBGZPJMESA-N 0 0 462.527 4.638 50 30 JJEARN COc1cc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccccc32)cc(OC)c1OC ZINC000032984153 522628913 /nfs/dbraw/zinc/62/89/13/522628913.db2.gz YBOVUHBAVPHLSP-UHFFFAOYSA-N 0 0 465.527 4.671 50 30 JJEARN COc1cc(NC=C2C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc(OC)c1 ZINC000020575763 522630069 /nfs/dbraw/zinc/63/00/69/522630069.db2.gz BATLBOPDZWWNJG-NDENLUEZSA-N 0 0 490.990 4.905 50 30 JJEARN COc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC ZINC000018172879 522832170 /nfs/dbraw/zinc/83/21/70/522832170.db2.gz JNRDIJHVEKOUNE-RUZDIDTESA-N 0 0 450.535 4.875 50 30 JJEARN COc1cc(OC)c([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(F)cc4)nn32)cc1OC ZINC000009597512 522833035 /nfs/dbraw/zinc/83/30/35/522833035.db2.gz IHHODKNOLGIGNT-HSZRJFAPSA-N 0 0 496.564 4.757 50 30 JJEARN COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2OC)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000009731794 522839591 /nfs/dbraw/zinc/83/95/91/522839591.db2.gz FDXQQDOGJPCAND-QHCPKHFHSA-N 0 0 490.560 4.638 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000001001876 522879197 /nfs/dbraw/zinc/87/91/97/522879197.db2.gz SSWIPWROGPGMBU-HSZRJFAPSA-N 0 0 482.920 4.968 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1c[nH]nc1-c1ccccc1 ZINC000001032766 522879908 /nfs/dbraw/zinc/87/99/08/522879908.db2.gz HTXAKQKFMNDRDX-MHECFPHRSA-N 0 0 457.505 4.750 50 30 JJEARN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)ccc1O ZINC000009272058 522918610 /nfs/dbraw/zinc/91/86/10/522918610.db2.gz SUGCQQWPTODOCJ-HSZRJFAPSA-N 0 0 492.915 4.796 50 30 JJEARN COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2c2nccs2)cc(OC)c1OC ZINC000016736876 522920312 /nfs/dbraw/zinc/92/03/12/522920312.db2.gz PCJZNASYUMXRKK-HXUWFJFHSA-N 0 0 480.542 4.569 50 30 JJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(NC(C)=O)cc2)ccc1O ZINC000033321160 522922273 /nfs/dbraw/zinc/92/22/73/522922273.db2.gz JQUBCYKJSKURKW-XDHUDOTRSA-N 0 0 459.502 4.614 50 30 JJEARN COc1cc([C@@H]2[C@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc(OC)c1OC ZINC000016037336 522934807 /nfs/dbraw/zinc/93/48/07/522934807.db2.gz NJKVAFLMZSCYOK-VDKIKQQVSA-N 0 0 471.557 4.855 50 30 JJEARN COc1cc([C@H]2C3C(=O)C[C@@H](c4ccc(Cl)cc4)CC3=Nc3nc(C)nn32)cc(OC)c1OC ZINC000013575041 522957627 /nfs/dbraw/zinc/95/76/27/522957627.db2.gz XMDPSZVWYVGIRE-WNSKOXEYSA-N 0 0 480.952 4.681 50 30 JJEARN COc1cc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(=O)C32)cc(OC)c1OC ZINC000012409827 522965034 /nfs/dbraw/zinc/96/50/34/522965034.db2.gz DEKWPOHLNHIAFT-LRTDBIEQSA-N 0 0 482.924 4.728 50 30 JJEARN CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000009415324 523194094 /nfs/dbraw/zinc/19/40/94/523194094.db2.gz TVYZWSXKGGHAEJ-UHFFFAOYSA-N 0 0 452.308 4.833 50 30 JJEARN CC[C@H]1CCc2sc(-c3nnc(SCC(=O)[C@H](C#N)c4nc(C)cs4)n3C)cc2C1 ZINC000009515966 523208539 /nfs/dbraw/zinc/20/85/39/523208539.db2.gz UBKBHERMBFXTLB-ZFWWWQNUSA-N 0 0 457.650 4.792 50 30 JJEARN COc1ccc(-c2nc3n(n2)[C@H](c2cccc(OC)c2OC)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000017242767 523234602 /nfs/dbraw/zinc/23/46/02/523234602.db2.gz JZCGWVXETIFNKT-JOCHJYFZSA-N 0 0 460.534 4.629 50 30 JJEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(OC)c(OC)c2)C2C(=O)CC(C)(C)CC2=N3)cc1OC ZINC000009731779 523234852 /nfs/dbraw/zinc/23/48/52/523234852.db2.gz ADCOUAJZFPFULC-DEOSSOPVSA-N 0 0 490.560 4.638 50 30 JJEARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000013129790 523239220 /nfs/dbraw/zinc/23/92/20/523239220.db2.gz DMFQBKRAVHTCHP-QGOAFFKASA-N 0 0 487.581 4.694 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc(Br)c1 ZINC000009349881 523277651 /nfs/dbraw/zinc/27/76/51/523277651.db2.gz KMSUVTSOLWXLHD-NRFANRHFSA-N 0 0 488.378 4.851 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000009380490 523279704 /nfs/dbraw/zinc/27/97/04/523279704.db2.gz XHRUMLVREXUYJM-HXUWFJFHSA-N 0 0 464.345 4.925 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000009413940 523282982 /nfs/dbraw/zinc/28/29/82/523282982.db2.gz CFCSMXADTDSIGU-VWLOTQADSA-N 0 0 473.525 4.586 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccnc1 ZINC000009019147 523283204 /nfs/dbraw/zinc/28/32/04/523283204.db2.gz HEHTZAGEWOGWJH-RUZDIDTESA-N 0 0 472.541 4.584 50 30 JJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)cc1OC ZINC000002107310 523425749 /nfs/dbraw/zinc/42/57/49/523425749.db2.gz BRZGCXPTZHMUMV-MSXFZWOLSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN COc1ccc(/N=C2/[C@@H](N3CCN(C)CC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000033435858 523468868 /nfs/dbraw/zinc/46/88/68/523468868.db2.gz BISRRZAICLUVCV-DDXGQXFKSA-N 0 0 481.040 4.992 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000006015175 523554582 /nfs/dbraw/zinc/55/45/82/523554582.db2.gz AMDXDQBDSHCQKE-XMMPIXPASA-N 0 0 459.546 4.684 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1OC ZINC000009236500 523562719 /nfs/dbraw/zinc/56/27/19/523562719.db2.gz IOBUMLOOCQCMNP-JOCHJYFZSA-N 0 0 464.905 4.531 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009380586 523565823 /nfs/dbraw/zinc/56/58/23/523565823.db2.gz MZZFWZIWTGRVBX-DEOSSOPVSA-N 0 0 475.497 4.504 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000009065345 523569380 /nfs/dbraw/zinc/56/93/80/523569380.db2.gz YUGHKNQUKOSREU-HXUWFJFHSA-N 0 0 480.542 4.569 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000020561843 523665622 /nfs/dbraw/zinc/66/56/22/523665622.db2.gz FPLYPBVVPVQIBY-RDBACFOTSA-N 0 0 466.361 4.558 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C(F)(F)F)cc1 ZINC000020406819 523666565 /nfs/dbraw/zinc/66/65/65/523666565.db2.gz XFSTXMVKJPURGL-XFPJRNFQSA-N 0 0 491.506 4.804 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1OC ZINC000020569655 523667615 /nfs/dbraw/zinc/66/76/15/523667615.db2.gz MSFXWHOCPARKPN-LZGLPUDESA-N 0 0 481.589 4.574 50 30 JJEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1NN=Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000009291316 523708213 /nfs/dbraw/zinc/70/82/13/523708213.db2.gz YUZSBDGWOSMASB-CCVNUDIWSA-N 0 0 450.502 4.526 50 30 JJEARN CN1C(C(=O)c2ccccc2)=C(OC(=O)COc2cccc3ccccc32)c2ccccc2S1(=O)=O ZINC000009424446 523736766 /nfs/dbraw/zinc/73/67/66/523736766.db2.gz KXLWQDPJQOBTHF-UHFFFAOYSA-N 0 0 499.544 4.648 50 30 JJEARN COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2ccccc2)cc1 ZINC000002542686 523773376 /nfs/dbraw/zinc/77/33/76/523773376.db2.gz GFQMYCVHGHWHHB-ZVHZXABRSA-N 0 0 484.375 4.997 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(F)cc1 ZINC000009463621 523795386 /nfs/dbraw/zinc/79/53/86/523795386.db2.gz BMCPKTJBJXIAOT-VWLOTQADSA-N 0 0 475.516 4.938 50 30 JJEARN COc1ccc(C)cc1NC=C1C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O ZINC000020575928 523818458 /nfs/dbraw/zinc/81/84/58/523818458.db2.gz GDKCVYXLTHZGJV-NDENLUEZSA-N 0 0 458.536 4.690 50 30 JJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)cc1OC ZINC000001413318 523943038 /nfs/dbraw/zinc/94/30/38/523943038.db2.gz FRQWEKVWSCLEQA-RUZDIDTESA-N 0 0 475.516 4.972 50 30 JJEARN COc1ccc(CN2c3ccccc3[C@](O)(CC(=O)C=CC=Cc3ccccc3)C2=O)cc1OC ZINC000033400339 524020606 /nfs/dbraw/zinc/02/06/06/524020606.db2.gz ADPRWDGGXIKODR-SNEDCYONSA-N 0 0 469.537 4.667 50 30 JJEARN C[C@H]1CCC[N@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(Br)cc4c2OCOC4)O3)C1 ZINC000020647987 524092829 /nfs/dbraw/zinc/09/28/29/524092829.db2.gz NFHBZUFCQQQRSL-DGKJUAPTSA-N 0 0 486.362 4.869 50 30 JJEARN Cc1cccc(/C=N/n2c3ncn(CCc4ccccc4)c(=O)c3c3nc4ccccc4nc32)c1 ZINC000002429435 524156393 /nfs/dbraw/zinc/15/63/93/524156393.db2.gz OOIYBQOEONGJET-OCSSWDANSA-N 0 0 458.525 4.728 50 30 JJEARN COc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000001009957 524168183 /nfs/dbraw/zinc/16/81/83/524168183.db2.gz BASCHPOUAHGTJG-QHCPKHFHSA-N 0 0 461.562 4.650 50 30 JJEARN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009354292 524170634 /nfs/dbraw/zinc/17/06/34/524170634.db2.gz XTOBCWPYTYPXTI-GKVSMKOHSA-N 0 0 455.510 4.797 50 30 JJEARN COc1ccccc1-c1nnc(SCC(=O)N(CCC#N)c2ccccc2OC)n1-c1ccccc1 ZINC000009666361 524288295 /nfs/dbraw/zinc/28/82/95/524288295.db2.gz YEENQYAPTTWPJD-UHFFFAOYSA-N 0 0 499.596 4.990 50 30 JJEARN COc1ccccc1C(=O)N1CCN(c2oc(-c3ccc(COc4cccc(C)c4)o3)nc2C#N)CC1 ZINC000033011616 524343367 /nfs/dbraw/zinc/34/33/67/524343367.db2.gz GRVYTRVCBHRYAO-UHFFFAOYSA-N 0 0 498.539 4.665 50 30 JJEARN COc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)c(OC)c1 ZINC000020575684 524378663 /nfs/dbraw/zinc/37/86/63/524378663.db2.gz YHNDJXQPHGXXAN-BKUYFWCQSA-N 0 0 470.572 4.560 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009123654 524385979 /nfs/dbraw/zinc/38/59/79/524385979.db2.gz QBSCOHIXYSTFCB-NWEVARLASA-N 0 0 456.454 4.786 50 30 JJEARN COc1ccccc1NC(=NC(=O)c1ccc(C)cc1)N1CCN(Cc2ccccc2F)CC1 ZINC000015729077 524531666 /nfs/dbraw/zinc/53/16/66/524531666.db2.gz CNADMEZOQWJEMH-UHFFFAOYSA-N 0 0 460.553 4.569 50 30 JJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000006137209 524584770 /nfs/dbraw/zinc/58/47/70/524584770.db2.gz MWIWEUQOJFKMSZ-JOCHJYFZSA-N 0 0 467.909 4.863 50 30 JJEARN COc1ccccc1NC(=O)COc1ccc(C=NNc2nc3ccccc3s2)cc1OC ZINC000015018610 524597682 /nfs/dbraw/zinc/59/76/82/524597682.db2.gz POQFGOHZRMXJRC-AFUMVMLFSA-N 0 0 462.531 4.777 50 30 JJEARN COc1ccccc1NC(=S)N/N=C1/c2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000003041862 524632295 /nfs/dbraw/zinc/63/22/95/524632295.db2.gz HTLNMFCCMMUTQI-QLYXXIJNSA-N 0 0 450.951 4.586 50 30 JJEARN COc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000003041301 524663375 /nfs/dbraw/zinc/66/33/75/524663375.db2.gz WCGNSAZDZLIQEO-QLYXXIJNSA-N 0 0 450.951 4.586 50 30 JJEARN Cc1cccc(Nc2nc(=NN=Cc3ccccc3[N+](=O)[O-])nc(N3CCC(C)CC3)[nH]2)c1C ZINC000016675720 524701190 /nfs/dbraw/zinc/70/11/90/524701190.db2.gz ZOYGTFGWTPTOBB-MFKUBSTISA-N 0 0 460.542 4.823 50 30 JJEARN COc1ccc(Nc2nc(N=NCc3cccc([N+](=O)[O-])c3OC)nc(Nc3ccccc3)n2)cc1 ZINC000015133381 524720509 /nfs/dbraw/zinc/72/05/09/524720509.db2.gz WNYODOMTPKWCBA-MFKUBSTISA-N 0 0 486.492 4.730 50 30 JJEARN Cc1ccc(Cl)cc1/N=C1/NC(=O)/C(=C/c2ccc(O)c(I)c2)S1 ZINC000009907468 524721321 /nfs/dbraw/zinc/72/13/21/524721321.db2.gz NIYBQSQESULABR-CHHVJCJISA-N 0 0 470.719 4.850 50 30 JJEARN Cc1ccc(Cl)cc1N1CCN(C(Nc2ccc(C(=O)[O-])cc2)=[NH+]Cc2ccccc2)CC1 ZINC000015782721 524730791 /nfs/dbraw/zinc/73/07/91/524730791.db2.gz WYJILKLYLGBNIQ-UHFFFAOYSA-N 0 0 462.981 4.946 50 30 JJEARN COc1ccc(OC)c(C(=O)COc2ccc3c(c2)OC(=CC2=Cc4ccccc4OC2)C3=O)c1 ZINC000011865114 524805777 /nfs/dbraw/zinc/80/57/77/524805777.db2.gz ZQFNEVDTONQLOK-PPDIBHTLSA-N 0 0 470.477 4.901 50 30 biogenic JJEARN Cc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCCc2c[nH]c3ccccc23)c(C)c1 ZINC000032943095 524911467 /nfs/dbraw/zinc/91/14/67/524911467.db2.gz QKPXDPJARQFDBJ-UHFFFAOYSA-N 0 0 454.530 4.954 50 30 JJEARN COc1ccc(OC)c([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)c(OC)c2)C3)c1 ZINC000033321122 524920645 /nfs/dbraw/zinc/92/06/45/524920645.db2.gz QWWNPMXJFFJWMQ-OWJWWREXSA-N 0 0 462.502 4.673 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccccc3F)ccc2O1 ZINC000009471398 524976283 /nfs/dbraw/zinc/97/62/83/524976283.db2.gz KZEOXQOCBPLVPA-GKVSMKOHSA-N 0 0 457.501 4.970 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009358136 524977997 /nfs/dbraw/zinc/97/79/97/524977997.db2.gz SFWGUKDYFLPPPV-QMHKHESXSA-N 0 0 477.948 4.529 50 30 JJEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C/c2cn(C)c4ccccc24)C3=O)cc1 ZINC000009423171 525091346 /nfs/dbraw/zinc/09/13/46/525091346.db2.gz VKJIZSBNEDDTPD-ZMOGYAJESA-N 0 0 461.495 4.571 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)c(OC)c1 ZINC000009360127 525220975 /nfs/dbraw/zinc/22/09/75/525220975.db2.gz RWJSGFWWQLPBDC-OAQYLSRUSA-N 0 0 453.878 4.729 50 30 JJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1OC ZINC000020092138 525227586 /nfs/dbraw/zinc/22/75/86/525227586.db2.gz XLLJATDLFDBQDX-JOCHJYFZSA-N 0 0 493.545 4.518 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 ZINC000010075313 525229041 /nfs/dbraw/zinc/22/90/41/525229041.db2.gz XPNKFNPKQXFJTQ-CYFREDJKSA-N 0 0 482.536 4.963 50 30 JJEARN C[C@H](NC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)c1ccccc1 ZINC000015339848 525230437 /nfs/dbraw/zinc/23/04/37/525230437.db2.gz WRRPMELYKJVYGT-INIZCTEOSA-N 0 0 454.555 4.504 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc4ccccc43)C2)c(OC)c1 ZINC000009446441 525233042 /nfs/dbraw/zinc/23/30/42/525233042.db2.gz YWOAQTJLOSTIQA-QLXKLKPCSA-N 0 0 452.514 4.864 50 30 JJEARN Cc1cc(OCC(=O)N2CCOCC2)ccc1NC(=O)c1ccccc1Sc1ccccc1C#N ZINC000016382029 525359035 /nfs/dbraw/zinc/35/90/35/525359035.db2.gz WIMDKWNCFMBEKX-UHFFFAOYSA-N 0 0 487.581 4.508 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000009349727 525389063 /nfs/dbraw/zinc/38/90/63/525389063.db2.gz RUTNSHUJRQXWOS-VWLOTQADSA-N 0 0 488.540 4.665 50 30 JJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)c(OC)c1OC ZINC000010059659 525394621 /nfs/dbraw/zinc/39/46/21/525394621.db2.gz GCRZWQTYGLCCIO-NRFANRHFSA-N 0 0 478.574 4.618 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(O)c(OC)c2)cc1 ZINC000019762132 525396695 /nfs/dbraw/zinc/39/66/95/525396695.db2.gz QANKMRIGTNHLCT-BCHFMIIMSA-N 0 0 477.557 4.723 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 ZINC000010075308 525396767 /nfs/dbraw/zinc/39/67/67/525396767.db2.gz XPNKFNPKQXFJTQ-DVECYGJZSA-N 0 0 482.536 4.963 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3cc(F)cc(F)c3)C2)cc1 ZINC000009189969 525399851 /nfs/dbraw/zinc/39/98/51/525399851.db2.gz NQGMUMBFFCSXPK-ODXCJYRJSA-N 0 0 476.405 4.999 50 30 JJEARN Cc1[nH]c2ccccc2c1CN=Nc1nc(Nc2ccc3ccccc3c2)nc(N2CCOCC2)n1 ZINC000015162103 525433908 /nfs/dbraw/zinc/43/39/08/525433908.db2.gz PZDVPUYYTBXNPD-OGLMXYFKSA-N 0 0 478.560 4.841 50 30 JJEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccc(F)c5)CC4)o3)o2)cc1 ZINC000033011595 525443200 /nfs/dbraw/zinc/44/32/00/525443200.db2.gz IJIRBQDQGVUVKL-UHFFFAOYSA-N 0 0 486.503 4.795 50 30 JJEARN COc1ccc([N+](=O)[O-])cc1/C=C1/S/C(=N/N=C/c2ccc(Cl)cc2Cl)NC1=O ZINC000008427422 525453448 /nfs/dbraw/zinc/45/34/48/525453448.db2.gz ACGKHXRJISVMES-ISPVLGMOSA-N 0 0 451.291 4.504 50 30 JJEARN COc1ccc2[nH]cc(CCNC(=NC(=O)C=Cc3ccccc3C)Nc3nc(C)cc(C)n3)c2c1 ZINC000014671798 525491157 /nfs/dbraw/zinc/49/11/57/525491157.db2.gz DNDFRAICNOTPEF-FMIVXFBMSA-N 0 0 482.588 4.732 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(O)cc3)ccc2O1 ZINC000009354502 525519207 /nfs/dbraw/zinc/51/92/07/525519207.db2.gz JWCVHVQKQCDWPP-CRICUBBOSA-N 0 0 455.510 4.537 50 30 JJEARN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)Nc1cccc(F)c1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036164211 525581136 /nfs/dbraw/zinc/58/11/36/525581136.db2.gz VOZWWRPWUGCVQW-AREMUKBSSA-N 0 0 488.544 4.686 50 30 JJEARN COc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1cccc(C)c1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036164208 525595758 /nfs/dbraw/zinc/59/57/58/525595758.db2.gz QNSBRUGMORJFCV-MHZLTWQESA-N 0 0 484.581 4.856 50 30 JJEARN Cc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)cc2)cc1 ZINC000003000224 525625690 /nfs/dbraw/zinc/62/56/90/525625690.db2.gz KDYRFUQWVIDMIG-UHFFFAOYSA-N 0 0 477.582 4.806 50 30 JJEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)COc2cccc(C(F)(F)F)c2)c1C#N ZINC000014777062 525680615 /nfs/dbraw/zinc/68/06/15/525680615.db2.gz VEGKUQDLYBGRSI-UHFFFAOYSA-N 0 0 463.456 4.671 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nccn2-c2ccc(C)c(C)c2)c1C#N ZINC000009731685 525683986 /nfs/dbraw/zinc/68/39/86/525683986.db2.gz IIWFGHDQPNPRJX-NRFANRHFSA-N 0 0 463.607 4.689 50 30 JJEARN COc1cccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc3C2=O)c1 ZINC000009485072 525767810 /nfs/dbraw/zinc/76/78/10/525767810.db2.gz WLERRHALUGSIOK-MTJSOVHGSA-N 0 0 487.327 4.842 50 30 JJEARN COc1cccc(CN(C[C@H]2CC(c3ccccc3OC)=NO2)C(=O)Nc2cccc(C#N)c2)c1 ZINC000033678306 525924690 /nfs/dbraw/zinc/92/46/90/525924690.db2.gz WQPRIXICWOSVRO-HSZRJFAPSA-N 0 0 470.529 4.803 50 30 JJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000009240331 526025240 /nfs/dbraw/zinc/02/52/40/526025240.db2.gz JWQRTMJGIJYHAC-OAQYLSRUSA-N 0 0 463.331 4.931 50 30 JJEARN CSc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCOCC2)cc1 ZINC000009483137 526064815 /nfs/dbraw/zinc/06/48/15/526064815.db2.gz WKWXPGCIVYYAMT-HHHXNRCGSA-N 0 0 491.657 4.884 50 30 JJEARN Cc1ccc(C(=O)N2CCS[C@]23c2cc(F)ccc2N(Cc2cccc(C#N)c2)C3=O)cc1 ZINC000036167348 526122641 /nfs/dbraw/zinc/12/26/41/526122641.db2.gz NYHXYZKJQPLLIE-SANMLTNESA-N 0 0 457.530 4.595 50 30 JJEARN Cc1ccc(C(=O)N2CCS[C@@]23c2cc(C)ccc2N(Cc2cccc(C#N)c2)C3=O)cc1 ZINC000036167245 526123222 /nfs/dbraw/zinc/12/32/22/526123222.db2.gz WPAPDJVFUMRHJM-HHHXNRCGSA-N 0 0 453.567 4.764 50 30 JJEARN CSc1cccc(NC(=O)c2cccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)c2)c1 ZINC000003395108 526136705 /nfs/dbraw/zinc/13/67/05/526136705.db2.gz UYQOVZZWKVIXIQ-UHFFFAOYSA-N 0 0 472.595 4.987 50 30 JJEARN Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccccc1F)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167254 526198040 /nfs/dbraw/zinc/19/80/40/526198040.db2.gz ONVUGVPWHFZSBV-AREMUKBSSA-N 0 0 457.530 4.595 50 30 JJEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1)C2=O ZINC000011865109 526218456 /nfs/dbraw/zinc/21/84/56/526218456.db2.gz GSWZWXTTZSUZIV-CFRMEGHHSA-N 0 0 456.450 4.858 50 30 biogenic JJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 ZINC000009437222 526268587 /nfs/dbraw/zinc/26/85/87/526268587.db2.gz ZJXWJHLHGRIQFQ-HSZRJFAPSA-N 0 0 461.901 4.890 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000009459490 526268897 /nfs/dbraw/zinc/26/88/97/526268897.db2.gz RIYQMNUPROTRRO-XMMPIXPASA-N 0 0 475.928 4.932 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1)c1ccc(OCc2ccccc2)cc1 ZINC000009282405 526269352 /nfs/dbraw/zinc/26/93/52/526269352.db2.gz MBEZIYDZOSVRDP-SANMLTNESA-N 0 0 477.520 4.834 50 30 JJEARN O=C([O-])c1ccc(NC(=[NH+]CCc2ccccc2)N2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000015782755 526372351 /nfs/dbraw/zinc/37/23/51/526372351.db2.gz DEWKCWBJSPNESO-UHFFFAOYSA-N 0 0 462.981 4.871 50 30 JJEARN O=C(Oc1cccc(C=NNc2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000009296482 526443947 /nfs/dbraw/zinc/44/39/47/526443947.db2.gz MXLMAJHEEJMFOJ-WSDLNYQXSA-N 0 0 463.431 4.778 50 30 JJEARN N#CCCN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1 ZINC000013141944 526450259 /nfs/dbraw/zinc/45/02/59/526450259.db2.gz LGAUVBGCQBRKRE-UHFFFAOYSA-N 0 0 450.498 4.643 50 30 JJEARN N#CCCn1cc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c(-c2ccc(Cl)cc2)n1 ZINC000009157534 526467853 /nfs/dbraw/zinc/46/78/53/526467853.db2.gz ZYQBVULXZMYWSN-DVECYGJZSA-N 0 0 461.953 4.863 50 30 JJEARN Cc1noc(C)c1COc1ccc(CC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1 ZINC000032708049 526522033 /nfs/dbraw/zinc/52/20/33/526522033.db2.gz NLIQEYZHZXUJQQ-YSMPRRRNSA-N 0 0 474.557 4.837 50 30 JJEARN N#Cc1c(N)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c(C#N)c1-c1cccs1 ZINC000020057978 526527753 /nfs/dbraw/zinc/52/77/53/526527753.db2.gz OGPMZMNINGWYSQ-UHFFFAOYSA-N 0 0 459.478 4.885 50 30 JJEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(CC(=O)Nc3cccc(Cl)c3)CC1)CCC2 ZINC000013610162 526531288 /nfs/dbraw/zinc/53/12/88/526531288.db2.gz WTZJEPXGAGGTIG-UHFFFAOYSA-N 0 0 471.992 4.523 50 30 JJEARN N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC(F)F)cc2)cc1 ZINC000003321950 526652909 /nfs/dbraw/zinc/65/29/09/526652909.db2.gz JECTWIVEZNQIIK-UHFFFAOYSA-N 0 0 478.480 4.590 50 30 JJEARN N#Cc1cccc(CN2C(=O)[C@]3(SCCN3C(=O)c3cccc(Cl)c3)c3cc(F)ccc32)c1 ZINC000036167376 526702402 /nfs/dbraw/zinc/70/24/02/526702402.db2.gz SAGJNRYGBCFBRJ-RUZDIDTESA-N 0 0 477.948 4.940 50 30 JJEARN N#Cc1cccc(CN2c3ccc(Cl)cc3[C@]3(SCCN3C(=O)C3CCCC3)C2=O)c1 ZINC000036167436 526705090 /nfs/dbraw/zinc/70/50/90/526705090.db2.gz DVRQZOYEQKESQJ-DEOSSOPVSA-N 0 0 451.979 4.677 50 30 JJEARN N#Cc1cccc(CN2c3ccc(F)cc3[C@@]3(SCCN3C(=O)Nc3cccc(F)c3)C2=O)c1 ZINC000036163944 526705611 /nfs/dbraw/zinc/70/56/11/526705611.db2.gz SLIANIAGFYQRQI-RUZDIDTESA-N 0 0 476.508 4.817 50 30 JJEARN N=C(NOC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000012369587 526804183 /nfs/dbraw/zinc/80/41/83/526804183.db2.gz SLTXOUAEXVUNPG-UHFFFAOYSA-N 0 0 450.234 4.551 50 30 JJEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1 ZINC000009123751 526834230 /nfs/dbraw/zinc/83/42/30/526834230.db2.gz GTKFTXFOBRJRER-GOSISDBHSA-N 0 0 455.333 4.684 50 30 JJEARN O=C1CCCC2=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3[C@H](c3cc(F)cc(F)c3)C12 ZINC000009232924 526966938 /nfs/dbraw/zinc/96/69/38/526966938.db2.gz OADCIJJGVFOCCH-HXUWFJFHSA-N 0 0 469.473 4.779 50 30 JJEARN O=C1C[C@@H](c2ccc3c(c2)OCO3)[C@@H](n2cncn2)C(=O)C1Cc1c(Cl)cccc1Cl ZINC000008855359 527023352 /nfs/dbraw/zinc/02/33/52/527023352.db2.gz SDPMZDFPLJXIKV-YEJXKQKISA-N 0 0 458.301 4.666 50 30 JJEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)NCc2ccccc2Cl)c1 ZINC000015583505 527137928 /nfs/dbraw/zinc/13/79/28/527137928.db2.gz SGUBBWRPRPRBPY-UHFFFAOYSA-N 0 0 474.973 4.596 50 30 JJEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNCc1ccccc1Cl ZINC000020575879 527139065 /nfs/dbraw/zinc/13/90/65/527139065.db2.gz WABRUPGYBDCBQB-UNOMPAQXSA-N 0 0 462.955 4.705 50 30 JJEARN O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1 ZINC000027522573 527202120 /nfs/dbraw/zinc/20/21/20/527202120.db2.gz MOHSMNLQXQUHLS-XOFWUJAUSA-N 0 0 477.517 4.715 50 30 JJEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)C1(c2ccc(Cl)cc2)CCC1 ZINC000012785463 527252950 /nfs/dbraw/zinc/25/29/50/527252950.db2.gz WSNMIVRILQFBIF-UHFFFAOYSA-N 0 0 459.999 4.651 50 30 JJEARN O=[N+]([O-])c1ccc(-c2ccc(/C=N/NS(=O)(=O)c3ccc4ccccc4c3)o2)c(Cl)c1 ZINC000016157886 527341858 /nfs/dbraw/zinc/34/18/58/527341858.db2.gz QZIYJJLUYLFTMX-YDZHTSKRSA-N 0 0 455.879 4.974 50 30 JJEARN Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 ZINC000002198602 527435778 /nfs/dbraw/zinc/43/57/78/527435778.db2.gz PROVJYZTXUYQKR-VULFUBBASA-N 0 0 461.934 4.535 50 30 JJEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccc(Br)c3)c2ncn1-c1ccccc1 ZINC000002420562 527460753 /nfs/dbraw/zinc/46/07/53/527460753.db2.gz VMXVTRPZHZPTGE-CCVNUDIWSA-N 0 0 495.340 4.928 50 30 JJEARN O=C(NC1CCCCC1)N(Cc1ccco1)C[C@@H](O)CON=C1c2ccccc2-c2ccccc21 ZINC000017200448 527512105 /nfs/dbraw/zinc/51/21/05/527512105.db2.gz RBQCJSXXEVUQPW-OAQYLSRUSA-N 0 0 473.573 4.934 50 30 JJEARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)O[C@H](C)C(=O)N(CCC#N)c1ccccc1 ZINC000009435605 527528756 /nfs/dbraw/zinc/52/87/56/527528756.db2.gz ZUKZCWSIPFNBEI-KAUXGEHWSA-N 0 0 480.927 4.865 50 30 JJEARN O=C(/C=C/N1CCC(CCCC2CCN(/C=C\C(=O)C(F)(F)F)CC2)CC1)C(F)(F)F ZINC000033408907 527596861 /nfs/dbraw/zinc/59/68/61/527596861.db2.gz CXTNKPSMSMQQRB-DJJIWSAGSA-N 0 0 454.455 4.871 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C)c(F)c1)Nc1cccc(Br)c1 ZINC000032973859 527621843 /nfs/dbraw/zinc/62/18/43/527621843.db2.gz IXJORXNMOSCFFJ-UHFFFAOYSA-N 0 0 486.389 4.688 50 30 JJEARN CCCCCCCc1ccc(-c2cn3c4c(nc3n2-c2cccc(O)c2)n(C)c(=O)n(C)c4=O)cc1 ZINC000095597860 534988928 /nfs/dbraw/zinc/98/89/28/534988928.db2.gz BUEIHUHDSGTUQO-UHFFFAOYSA-N 0 0 485.588 4.561 50 30 JJEARN CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000102538873 535094118 /nfs/dbraw/zinc/09/41/18/535094118.db2.gz LYTWCECIBREQLS-ONDFOOFZSA-N 0 0 479.573 4.647 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102883151 535284243 /nfs/dbraw/zinc/28/42/43/535284243.db2.gz NDSBMUPGQDQVRK-NXLSWJSLSA-N 0 0 458.514 4.501 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102896915 535416985 /nfs/dbraw/zinc/41/69/85/535416985.db2.gz HUDLXYAVSXBWEM-NPJIAGGLSA-N 0 0 472.541 4.889 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000102511781 536539352 /nfs/dbraw/zinc/53/93/52/536539352.db2.gz OKUJDYMASHGNGJ-NXLSWJSLSA-N 0 0 451.563 4.796 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)cc1 ZINC000102535029 536539747 /nfs/dbraw/zinc/53/97/47/536539747.db2.gz OZVLKHDFWKOPGR-CJJGVWJISA-N 0 0 487.552 4.738 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(O)cc1 ZINC000102690452 536540216 /nfs/dbraw/zinc/54/02/16/536540216.db2.gz OWQKSAJIKWNWHZ-CJJGVWJISA-N 0 0 487.552 4.738 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000000626276 553714374 /nfs/dbraw/zinc/71/43/74/553714374.db2.gz RYSWSMMAXKRAEU-HSZRJFAPSA-N 0 0 479.554 4.595 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000000626535 553714648 /nfs/dbraw/zinc/71/46/48/553714648.db2.gz OEAVQKZETLBFCD-RUZDIDTESA-N 0 0 452.510 4.998 50 30 JJEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NC[C@@H]3CCCO3)c2C#N)cc1 ZINC000000630498 553717543 /nfs/dbraw/zinc/71/75/43/553717543.db2.gz OTBVXGRYOXTEHX-NRFANRHFSA-N 0 0 459.571 4.683 50 30 JJEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(C#N)cc2)n2nc(-c3cccs3)nc2N1 ZINC000000645516 553726341 /nfs/dbraw/zinc/72/63/41/553726341.db2.gz JQCNBAONEJGGNM-OAQYLSRUSA-N 0 0 456.506 4.945 50 30 JJEARN C=C(C)COc1ccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1OC ZINC000000651607 553732918 /nfs/dbraw/zinc/73/29/18/553732918.db2.gz VISQAOLTHGJXSE-YVLHZVERSA-N 0 0 475.282 4.599 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000000651981 553733116 /nfs/dbraw/zinc/73/31/16/553733116.db2.gz MZTJYRCGYQKHIR-FYSMJZIKSA-N 0 0 497.975 4.900 50 30 biogenic,in-vitro JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000651967 553733209 /nfs/dbraw/zinc/73/32/09/553733209.db2.gz RMQYFQSWFITQQO-KSFYIVLOSA-N 0 0 452.894 4.783 50 30 JJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000000666859 553742889 /nfs/dbraw/zinc/74/28/89/553742889.db2.gz KETDLRSBIDCUNC-RUZDIDTESA-N 0 0 477.557 4.757 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000000708202 553764902 /nfs/dbraw/zinc/76/49/02/553764902.db2.gz YMVMMQRDOIWESE-AFMDSPMNSA-N 0 0 477.557 4.724 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000000708200 553764918 /nfs/dbraw/zinc/76/49/18/553764918.db2.gz YMVMMQRDOIWESE-NIYFSFCBSA-N 0 0 477.557 4.724 50 30 JJEARN CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000000714585 553768073 /nfs/dbraw/zinc/76/80/73/553768073.db2.gz YGVKNOVPGYNRRE-DEOSSOPVSA-N 0 0 490.600 4.993 50 30 JJEARN COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 ZINC000000714605 553768080 /nfs/dbraw/zinc/76/80/80/553768080.db2.gz QKPIXTBFCDBMGY-LJQANCHMSA-N 0 0 471.326 4.542 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@H]2c2cccnc2)cc1 ZINC000000720808 553772463 /nfs/dbraw/zinc/77/24/63/553772463.db2.gz KGMSJQXBPNJDQL-NRFANRHFSA-N 0 0 479.330 4.944 50 30 JJEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000842519 553793918 /nfs/dbraw/zinc/79/39/18/553793918.db2.gz IMNFLFPNACHJLM-ZRBLBEILSA-N 0 0 487.350 4.756 50 30 JJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc3c(cc2Cl)OCO3)cc1 ZINC000000861284 553801869 /nfs/dbraw/zinc/80/18/69/553801869.db2.gz DGULTXHEKTXOBO-XMMPIXPASA-N 0 0 481.932 4.789 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000000861451 553802378 /nfs/dbraw/zinc/80/23/78/553802378.db2.gz YHUZSEZJRZPRTL-WNSKOXEYSA-N 0 0 483.948 4.597 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 ZINC000000863425 553803565 /nfs/dbraw/zinc/80/35/65/553803565.db2.gz CEBHQHDTSCPOPF-RXFWQSSRSA-N 0 0 461.558 4.937 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(Cl)c1 ZINC000000863523 553803799 /nfs/dbraw/zinc/80/37/99/553803799.db2.gz DTPAUDXAPKTXCT-XDHUDOTRSA-N 0 0 467.949 4.892 50 30 JJEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 ZINC000000883242 553820000 /nfs/dbraw/zinc/82/00/00/553820000.db2.gz FMFSFBLPWRDCBV-DEOSSOPVSA-N 0 0 465.933 4.823 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000000891225 553828566 /nfs/dbraw/zinc/82/85/66/553828566.db2.gz HBPYIQRGJYZIDK-HSZRJFAPSA-N 0 0 462.546 4.627 50 30 JJEARN N#Cc1c(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)sc2c1CCCC2 ZINC000000950774 553881297 /nfs/dbraw/zinc/88/12/97/553881297.db2.gz NFZXSEVKTCEXCK-INIZCTEOSA-N 0 0 451.495 4.959 50 30 JJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)sc2C1 ZINC000000956404 553884316 /nfs/dbraw/zinc/88/43/16/553884316.db2.gz CFHKVIIZIKKBEB-OPAMFIHVSA-N 0 0 469.566 4.591 50 30 JJEARN O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000000959857 553885619 /nfs/dbraw/zinc/88/56/19/553885619.db2.gz KXORXYLSWBMZRH-HXUWFJFHSA-N 0 0 477.517 4.907 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@H]2c1ccc2c(c1)OCO2 ZINC000000959806 553885657 /nfs/dbraw/zinc/88/56/57/553885657.db2.gz USULWKGVBGLMNA-NRFANRHFSA-N 0 0 487.581 4.992 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000000970448 553887165 /nfs/dbraw/zinc/88/71/65/553887165.db2.gz VJMSYFNLWOSJEZ-XMMPIXPASA-N 0 0 471.509 4.963 50 30 JJEARN CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OCC ZINC000000999001 553898167 /nfs/dbraw/zinc/89/81/67/553898167.db2.gz LGONKXUTHXXDKD-HXUWFJFHSA-N 0 0 459.340 4.601 50 30 JJEARN COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1 ZINC000001051144 553901886 /nfs/dbraw/zinc/90/18/86/553901886.db2.gz OYNDJUQDHIVXHC-PFBJBMPXSA-N 0 0 461.521 4.988 50 30 JJEARN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000001061632 553903086 /nfs/dbraw/zinc/90/30/86/553903086.db2.gz BRYAEKPWVVTQOT-UHFFFAOYSA-N 0 0 467.551 4.607 50 30 JJEARN COC(=O)c1ccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000001069604 553903963 /nfs/dbraw/zinc/90/39/63/553903963.db2.gz JNRXLZPSPKIVDT-BCHFMIIMSA-N 0 0 456.498 4.987 50 30 JJEARN C#C[C@](C)(CC)NC(=O)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Br ZINC000001073231 553904217 /nfs/dbraw/zinc/90/42/17/553904217.db2.gz GYXMUIFHQHNZMU-QGZVFWFLSA-N 0 0 471.302 4.771 50 30 JJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000001112563 553909730 /nfs/dbraw/zinc/90/97/30/553909730.db2.gz NRHZEGLDBJQJCA-IBGZPJMESA-N 0 0 463.607 4.611 50 30 JJEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(Br)c1 ZINC000001117535 553910516 /nfs/dbraw/zinc/91/05/16/553910516.db2.gz LHAGFBNQHPIVOG-IEBWSBKVSA-N 0 0 476.754 4.860 50 30 JJEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(Br)c1 ZINC000001120928 553911468 /nfs/dbraw/zinc/91/14/68/553911468.db2.gz DLONHYBBLAGCRH-IBGZPJMESA-N 0 0 456.267 4.960 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 ZINC000001121149 553911475 /nfs/dbraw/zinc/91/14/75/553911475.db2.gz ATKROTQXICPIEV-IBGZPJMESA-N 0 0 483.274 4.729 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@H]2c1cccnc1 ZINC000001122283 553912113 /nfs/dbraw/zinc/91/21/13/553912113.db2.gz MFVWHISGXLAMED-IBGZPJMESA-N 0 0 462.550 4.797 50 30 JJEARN C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cc(F)ccc1C ZINC000001123368 553912549 /nfs/dbraw/zinc/91/25/49/553912549.db2.gz UUTYFGCUORTXRJ-UHFFFAOYSA-N 0 0 470.570 4.929 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1ccc(C)c(Cl)c1 ZINC000001123124 553912586 /nfs/dbraw/zinc/91/25/86/553912586.db2.gz MROOLSIQJZTHGT-UHFFFAOYSA-N 0 0 458.971 4.841 50 30 JJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2Cl)S/C1=N\c1ccc(C(C)=O)cc1 ZINC000001123622 553912596 /nfs/dbraw/zinc/91/25/96/553912596.db2.gz ZYYCQJAUQUPJIT-APPAOHSRSA-N 0 0 455.967 4.997 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000001201492 553931948 /nfs/dbraw/zinc/93/19/48/553931948.db2.gz FGHMVIQHOAFHHR-NPMXOYFQSA-N 0 0 451.906 4.603 50 30 JJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001203921 553932141 /nfs/dbraw/zinc/93/21/41/553932141.db2.gz VDRSVOAGUANDPH-DEOSSOPVSA-N 0 0 476.529 4.951 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001213176 553933020 /nfs/dbraw/zinc/93/30/20/553933020.db2.gz WSUPHLAFYZQHLX-YCRPNKLZSA-N 0 0 474.941 4.574 50 30 JJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1OC ZINC000001413274 553967178 /nfs/dbraw/zinc/96/71/78/553967178.db2.gz WITFRKQXOYFRKY-RUZDIDTESA-N 0 0 457.526 4.833 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000001413254 553967191 /nfs/dbraw/zinc/96/71/91/553967191.db2.gz NQDCUEZDKVUZQG-OXQOHEQNSA-N 0 0 462.329 4.759 50 30 JJEARN CCOC(=O)C1=C(N)N(c2cccc(C)c2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000001436915 553972136 /nfs/dbraw/zinc/97/21/36/553972136.db2.gz PWPJGIJFLGFKJP-QHCPKHFHSA-N 0 0 460.574 4.984 50 30 JJEARN CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCCC2)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 ZINC000001461047 553975285 /nfs/dbraw/zinc/97/52/85/553975285.db2.gz NONKJJDOEACDMI-FIMBPPNMSA-N 0 0 495.616 4.964 50 30 JJEARN C=CCn1c(SCCC(=O)Nc2nc(-c3ccccc3)ns2)nc2sc(C)c(C)c2c1=O ZINC000001805644 553991841 /nfs/dbraw/zinc/99/18/41/553991841.db2.gz KOJBIKBNOKRORN-UHFFFAOYSA-N 0 0 483.644 4.900 50 30 JJEARN CCOc1cc(/C=N/n2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)ccc1O ZINC000001880914 554000082 /nfs/dbraw/zinc/00/00/82/554000082.db2.gz FKRPTPCMXHEFAP-WKULSOCRSA-N 0 0 480.528 4.714 50 30 JJEARN CCOc1cc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)cc3)c3nc4ccccc4nc32)ccc1O ZINC000001897559 554001993 /nfs/dbraw/zinc/00/19/93/554001993.db2.gz URVLKLOUYNKPOB-WKULSOCRSA-N 0 0 480.528 4.714 50 30 JJEARN CCCCOC1(NS(=O)(=O)c2ccc(C)cc2)C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl ZINC000002053445 554012386 /nfs/dbraw/zinc/01/23/86/554012386.db2.gz CIAQDSKCNJHJNY-UHFFFAOYSA-N 0 0 473.205 4.747 50 30 JJEARN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C/c2ccc(N(CC)CC)cc2)C1=O ZINC000002089256 554034069 /nfs/dbraw/zinc/03/40/69/554034069.db2.gz IDAIDJNSYDOPKJ-LTGZKZEYSA-N 0 0 464.587 4.703 50 30 JJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)c1 ZINC000002096686 554040786 /nfs/dbraw/zinc/04/07/86/554040786.db2.gz MJHKQWCTWQKGBM-NHDPSOOVSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN Cc1c(Cl)c(C(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)nn1C ZINC000002110749 554049578 /nfs/dbraw/zinc/04/95/78/554049578.db2.gz RZGTZANXIGHJFJ-UHFFFAOYSA-N 0 0 477.764 4.855 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(Br)o1)N(C(C)=O)c1ccccc1-2 ZINC000002113550 554051969 /nfs/dbraw/zinc/05/19/69/554051969.db2.gz IXLHSVITMRNNSJ-GOSISDBHSA-N 0 0 459.325 4.616 50 30 JJEARN CCCCCCCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccc(C(=O)OC)cc2)C1=O ZINC000002158914 554073795 /nfs/dbraw/zinc/07/37/95/554073795.db2.gz MOPDRAFJQJNZIY-IGKIAQTJSA-N 0 0 487.600 4.610 50 30 biogenic JJEARN COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000002192574 554087788 /nfs/dbraw/zinc/08/77/88/554087788.db2.gz WDZHYHCALNQHRT-HSZRJFAPSA-N 0 0 483.948 4.644 50 30 JJEARN Cc1ccc(N2C(=O)[C@@](NC(=O)c3cccs3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002263606 554123593 /nfs/dbraw/zinc/12/35/93/554123593.db2.gz VHHRCDAMQUFFHT-JOCHJYFZSA-N 0 0 462.493 4.777 50 30 JJEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccncc4)n3)sc2C1 ZINC000002264874 554124412 /nfs/dbraw/zinc/12/44/12/554124412.db2.gz RNEWNLGZYVMKDT-CQSZACIVSA-N 0 0 452.609 4.682 50 30 JJEARN CCCCCCCNC(=O)c1c(N)n(-c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc21 ZINC000002265591 554124682 /nfs/dbraw/zinc/12/46/82/554124682.db2.gz ZXMMMMKHDLVWGH-UHFFFAOYSA-N 0 0 459.550 4.643 50 30 JJEARN CCOC(=O)[C@](NC(=O)Nc1cccc(C(F)(F)F)c1)(Oc1ccc(F)cc1)C(F)(F)F ZINC000002311397 554143856 /nfs/dbraw/zinc/14/38/56/554143856.db2.gz VVNWJKAORULHFW-KRWDZBQOSA-N 0 0 468.325 4.867 50 30 JJEARN C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc21 ZINC000002370680 554170083 /nfs/dbraw/zinc/17/00/83/554170083.db2.gz LKLSNRNIPCQODG-TXMABLNQSA-N 0 0 468.586 4.862 50 30 JJEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2)c2nc3ccccc3nc21 ZINC000002372212 554171301 /nfs/dbraw/zinc/17/13/01/554171301.db2.gz ZMLKRRLNRQGHKO-STBIYBPSSA-N 0 0 458.566 4.758 50 30 JJEARN COc1ccccc1/C=N/n1c(N)c(C(=O)N[C@@H](C)CCc2ccccc2)c2nc3ccccc3nc21 ZINC000002372463 554171548 /nfs/dbraw/zinc/17/15/48/554171548.db2.gz RPYZQOHNDSSSKU-UZMMJWQXSA-N 0 0 492.583 4.809 50 30 JJEARN Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 ZINC000002378080 554174804 /nfs/dbraw/zinc/17/48/04/554174804.db2.gz HQOUOMHJUYTYJI-WYMPLXKRSA-N 0 0 467.963 4.597 50 30 JJEARN N#C[C@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000002380171 554175048 /nfs/dbraw/zinc/17/50/48/554175048.db2.gz NQACPCCVWPQCES-QFIPXVFZSA-N 0 0 473.552 4.579 50 30 JJEARN COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002381988 554175885 /nfs/dbraw/zinc/17/58/85/554175885.db2.gz BHRRVDYYTXZXIO-RUZDIDTESA-N 0 0 486.490 4.725 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)N2CCc1ccccc1 ZINC000002382653 554176099 /nfs/dbraw/zinc/17/60/99/554176099.db2.gz SBXCBFMEYNVREC-VWLOTQADSA-N 0 0 488.481 4.585 50 30 JJEARN Cc1ccccc1/C=N/n1c2nc3ccccc3nc2c2c1ncn(CCc1ccccc1)c2=O ZINC000002393921 554181070 /nfs/dbraw/zinc/18/10/70/554181070.db2.gz YEUNOGSKVGWNGR-OCSSWDANSA-N 0 0 458.525 4.728 50 30 JJEARN COc1ccccc1/C=N/n1c(N)c(C(=O)Nc2cccc(C)c2)c2nc3ccccc3nc21 ZINC000002397635 554183693 /nfs/dbraw/zinc/18/36/93/554183693.db2.gz BRBSNEXXHOOTSK-RWPZCVJISA-N 0 0 450.502 4.618 50 30 JJEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)c1 ZINC000002397786 554183854 /nfs/dbraw/zinc/18/38/54/554183854.db2.gz FORXSANIHSKPDP-SFHVURJKSA-N 0 0 451.891 4.613 50 30 JJEARN Cc1ccccc1/C=N/n1c(N)c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc21 ZINC000002403419 554187249 /nfs/dbraw/zinc/18/72/49/554187249.db2.gz SFYOGFMHCJSUFT-OCSSWDANSA-N 0 0 452.562 4.978 50 30 JJEARN COc1ccc(Nc2oc(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)nc2C#N)cc1 ZINC000002418097 554196554 /nfs/dbraw/zinc/19/65/54/554196554.db2.gz VYTZRPPWTBBBEL-CPNJWEJPSA-N 0 0 462.556 4.742 50 30 JJEARN COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)cc1 ZINC000002420534 554197891 /nfs/dbraw/zinc/19/78/91/554197891.db2.gz YRFDAIKWXVQTPI-HSZRJFAPSA-N 0 0 466.541 4.891 50 30 JJEARN COc1ccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1OC ZINC000002427986 554203079 /nfs/dbraw/zinc/20/30/79/554203079.db2.gz CLFNMOARQKDWIJ-KBVAKVRCSA-N 0 0 498.587 4.686 50 30 JJEARN COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccccc2)cc1OC ZINC000002430729 554204853 /nfs/dbraw/zinc/20/48/53/554204853.db2.gz AEGVFCVCBGNZBC-DEOSSOPVSA-N 0 0 496.567 4.900 50 30 JJEARN CCOC(=O)C1=NN(c2cccc(OC)c2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002431666 554205227 /nfs/dbraw/zinc/20/52/27/554205227.db2.gz IGRUNVAOZKMXLZ-QHCPKHFHSA-N 0 0 469.588 4.810 50 30 JJEARN Cc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cc(C)ccc3C)c3nc4ccccc4nc32)cc1 ZINC000002433996 554206459 /nfs/dbraw/zinc/20/64/59/554206459.db2.gz BMAHYZHROOTQFO-RWPZCVJISA-N 0 0 469.570 4.807 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccccc1OC ZINC000002443744 554211423 /nfs/dbraw/zinc/21/14/23/554211423.db2.gz FAMDUGRYLGCWQP-UHFFFAOYSA-N 0 0 459.369 4.633 50 30 JJEARN Cc1cc(C)nc(N=C(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)Nc2cccc(Cl)c2)n1 ZINC000002445716 554212669 /nfs/dbraw/zinc/21/26/69/554212669.db2.gz NZCJDHUSOZIVNL-UHFFFAOYSA-N 0 0 459.293 4.838 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1/C=C/c1ccccc1)c1ccc(Br)cc1 ZINC000002481011 554226158 /nfs/dbraw/zinc/22/61/58/554226158.db2.gz JSXYQSCNJRKWTC-SQEWALACSA-N 0 0 492.373 4.655 50 30 JJEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)SC1=S ZINC000002533015 554233176 /nfs/dbraw/zinc/23/31/76/554233176.db2.gz PAIMCOJSXKACJN-STZFKDTASA-N 0 0 463.584 4.944 50 30 JJEARN O=C(Oc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000002542723 554234100 /nfs/dbraw/zinc/23/41/00/554234100.db2.gz JHPNJJKXOGICJR-YDZHTSKRSA-N 0 0 493.766 4.634 50 30 JJEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000002585012 554237845 /nfs/dbraw/zinc/23/78/45/554237845.db2.gz UBMRWLFBXGLTKG-AFUMVMLFSA-N 0 0 493.368 4.924 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2sc(C)c(C)c2c1=O ZINC000002619527 554244194 /nfs/dbraw/zinc/24/41/94/554244194.db2.gz GFDGDYWMKZHZLC-LBPRGKRZSA-N 0 0 478.983 4.942 50 30 JJEARN COc1ccc(Cl)cc1-c1nc(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)n[nH]1 ZINC000002619709 554244287 /nfs/dbraw/zinc/24/42/87/554244287.db2.gz YZVAYECNCBJDQU-UHFFFAOYSA-N 0 0 455.971 4.790 50 30 JJEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1 ZINC000002622280 554246632 /nfs/dbraw/zinc/24/66/32/554246632.db2.gz GGJGRQDIAFPVFW-UHFFFAOYSA-N 0 0 451.935 4.845 50 30 JJEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 ZINC000002625627 554249699 /nfs/dbraw/zinc/24/96/99/554249699.db2.gz AWQJAEPBGJSOBL-HSZRJFAPSA-N 0 0 453.999 4.793 50 30 JJEARN COc1cc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)ccc1OC(F)F ZINC000002640378 554259749 /nfs/dbraw/zinc/25/97/49/554259749.db2.gz AMUTXLDLQOWOTN-LJLILKBBSA-N 0 0 476.501 4.550 50 30 JJEARN N#Cc1ccsc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 ZINC000002680176 554281764 /nfs/dbraw/zinc/28/17/64/554281764.db2.gz PLYSRGVDHZDSPK-UHFFFAOYSA-N 0 0 478.624 4.990 50 30 JJEARN O=C1CCCC2=C1[C@H](c1cccc(O)c1)c1c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1N2 ZINC000002719229 554304274 /nfs/dbraw/zinc/30/42/74/554304274.db2.gz XGLNSAMAZDXEPS-IBGZPJMESA-N 0 0 476.514 4.653 50 30 JJEARN N#Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)sc2c1CCCC2 ZINC000002726319 554312675 /nfs/dbraw/zinc/31/26/75/554312675.db2.gz PAUXSUHQIABTBF-UHFFFAOYSA-N 0 0 477.611 4.892 50 30 JJEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000002727171 554313023 /nfs/dbraw/zinc/31/30/23/554313023.db2.gz CGFIHHSTMNCYRO-IQGLISFBSA-N 0 0 495.597 4.807 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000002772019 554337146 /nfs/dbraw/zinc/33/71/46/554337146.db2.gz WTSQUMRNGPNCGH-BVZFJXPGSA-N 0 0 497.613 4.794 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1 ZINC000002788635 554345481 /nfs/dbraw/zinc/34/54/81/554345481.db2.gz NMVWMVXAUXIVCO-DFBJGRDBSA-N 0 0 481.976 4.987 50 30 JJEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000002792658 554348254 /nfs/dbraw/zinc/34/82/54/554348254.db2.gz BVVKIHQBRXIHAV-AUEPDCJTSA-N 0 0 463.466 4.624 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000002859313 554385861 /nfs/dbraw/zinc/38/58/61/554385861.db2.gz JDPGZKRTRQWDBM-GOSISDBHSA-N 0 0 463.607 4.557 50 30 JJEARN COc1cccc2cc(-c3nnc(SCC(=O)Nc4sc5c(c4C#N)CCCC5)n3C)oc21 ZINC000002859490 554386146 /nfs/dbraw/zinc/38/61/46/554386146.db2.gz OSEBRZAHTYYDGK-UHFFFAOYSA-N 0 0 479.587 4.780 50 30 JJEARN CCOc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c(Cl)c(Br)c1O ZINC000002863742 554390346 /nfs/dbraw/zinc/39/03/46/554390346.db2.gz QQAUMGMALMUIBO-SFHVURJKSA-N 0 0 481.799 4.726 50 30 JJEARN C=CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1ccccc1C ZINC000002866977 554392046 /nfs/dbraw/zinc/39/20/46/554392046.db2.gz UIRYSYOHAHVLLV-UHFFFAOYSA-N 0 0 490.416 4.991 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(OC(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002868646 554393840 /nfs/dbraw/zinc/39/38/40/554393840.db2.gz BVUQBVLLXBQCOE-GBXCKJPGSA-N 0 0 453.579 4.800 50 30 JJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(OC(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002868644 554393927 /nfs/dbraw/zinc/39/39/27/554393927.db2.gz BVUQBVLLXBQCOE-HYBUGGRVSA-N 0 0 453.579 4.800 50 30 JJEARN C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cccc(F)c1 ZINC000002868735 554394135 /nfs/dbraw/zinc/39/41/35/554394135.db2.gz CIMDXMOWLSLWAY-UHFFFAOYSA-N 0 0 456.543 4.620 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)CCc1ccccc1)(C(F)(F)F)C(=O)N2Cc1ccccc1 ZINC000002869198 554394809 /nfs/dbraw/zinc/39/48/09/554394809.db2.gz NWCCLUMHSFPUHJ-SANMLTNESA-N 0 0 484.518 4.722 50 30 JJEARN CCCCN1C(=O)[C@@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(C(C)=O)=C1C ZINC000002871477 554396024 /nfs/dbraw/zinc/39/60/24/554396024.db2.gz HYLOCYGGGKJLNF-GOSISDBHSA-N 0 0 451.272 4.530 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cc(OC)ccc1OC ZINC000002935760 554412308 /nfs/dbraw/zinc/41/23/08/554412308.db2.gz KDXGVYHKCDDFNE-OWJWWREXSA-N 0 0 467.949 4.892 50 30 JJEARN O=C1CCCC2=C1[C@@H](c1ccncc1)c1c(=O)[nH]c(SCc3ccccc3Cl)nc1N2 ZINC000005074950 554486287 /nfs/dbraw/zinc/48/62/87/554486287.db2.gz BAQXYGWCKVYPPY-GOSISDBHSA-N 0 0 450.951 4.675 50 30 JJEARN CCCCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(O)c2)c1 ZINC000005918873 554495997 /nfs/dbraw/zinc/49/59/97/554495997.db2.gz DLMBSHGSAYDDNL-DEOSSOPVSA-N 0 0 458.514 4.745 50 30 JJEARN C=CCOc1cc(Br)c(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000008396542 554571424 /nfs/dbraw/zinc/57/14/24/554571424.db2.gz XQVOUIJKNADRIT-LZYBPNLTSA-N 0 0 463.715 4.773 50 30 JJEARN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1OCC ZINC000008400674 554575892 /nfs/dbraw/zinc/57/58/92/554575892.db2.gz UDKDYIRLWAEFAE-STZFKDTASA-N 0 0 466.559 4.806 50 30 JJEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000008413122 554577842 /nfs/dbraw/zinc/57/78/42/554577842.db2.gz HFCNBSGDBNYHHB-DEOSSOPVSA-N 0 0 461.562 4.650 50 30 JJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(Br)cc2)n1 ZINC000008413508 554578039 /nfs/dbraw/zinc/57/80/39/554578039.db2.gz UINOOXZLTWGXGH-OAQYLSRUSA-N 0 0 452.352 4.759 50 30 JJEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000008414751 554578320 /nfs/dbraw/zinc/57/83/20/554578320.db2.gz BIOSGXRFRMSKSS-HSZRJFAPSA-N 0 0 454.473 4.589 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2OC)nc1C ZINC000008433162 554586731 /nfs/dbraw/zinc/58/67/31/554586731.db2.gz ONESZNNZOALIDQ-HXUWFJFHSA-N 0 0 490.537 4.586 50 30 JJEARN CCOc1cc(Br)c([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OCC ZINC000008437410 554588147 /nfs/dbraw/zinc/58/81/47/554588147.db2.gz GWUCDUPBJVHNBB-NRFANRHFSA-N 0 0 498.373 4.988 50 30 JJEARN CCOC1(OCC)[C@H](/C=C\c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC ZINC000008445518 554594899 /nfs/dbraw/zinc/59/48/99/554594899.db2.gz MGSIIHRFMAUAKD-FZOPDXLISA-N 0 0 499.629 4.604 50 30 JJEARN Cc1c(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c2ccccc2n1Cc1ccc(F)cc1 ZINC000008451361 554597443 /nfs/dbraw/zinc/59/74/43/554597443.db2.gz QDUAWPLAFBUJBK-UXHLAJHPSA-N 0 0 498.610 4.969 50 30 JJEARN CCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)S/C1=N/c1ccccc1 ZINC000008452085 554597953 /nfs/dbraw/zinc/59/79/53/554597953.db2.gz GQHHRHLEWIIWCT-XKOOYEHJSA-N 0 0 480.327 4.629 50 30 JJEARN COc1ccccc1NC(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1 ZINC000008739440 554641236 /nfs/dbraw/zinc/64/12/36/554641236.db2.gz RPCGBSQUDVAUIU-SKWYYERQSA-N 0 0 489.553 4.584 50 30 JJEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCOC)C2=O)cc1 ZINC000008739921 554641832 /nfs/dbraw/zinc/64/18/32/554641832.db2.gz JTEFTYXMWBXDFL-JWGURIENSA-N 0 0 477.611 4.952 50 30 JJEARN N#Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1 ZINC000008750156 554652370 /nfs/dbraw/zinc/65/23/70/554652370.db2.gz NIRZXOKXYWDQAM-UHFFFAOYSA-N 0 0 460.946 4.701 50 30 JJEARN CCc1nnc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)s1 ZINC000008763983 554664450 /nfs/dbraw/zinc/66/44/50/554664450.db2.gz ACVDDGQMOZHVPI-UHFFFAOYSA-N 0 0 455.512 4.845 50 30 JJEARN Cc1ccc2occ([C@H]3C(C(=O)OCCOc4ccccc4)=C(C)NC4=C3C(=O)CCC4)c(=O)c2c1 ZINC000008779971 554677299 /nfs/dbraw/zinc/67/72/99/554677299.db2.gz SVCMSEFWIGQAAL-SANMLTNESA-N 0 0 485.536 4.692 50 30 JJEARN C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2C1=O ZINC000008789360 554681967 /nfs/dbraw/zinc/68/19/67/554681967.db2.gz DGCBKVTWLWOLGI-JNXALSOLSA-N 0 0 454.434 4.958 50 30 biogenic JJEARN C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccccc3)N2C1=O ZINC000008790430 554683594 /nfs/dbraw/zinc/68/35/94/554683594.db2.gz ABQYHKOPOMMFJH-AZGAKELHSA-N 0 0 476.536 4.567 50 30 biogenic JJEARN Cc1cccc(Nc2nc(N=NCc3ccc4c(c3)OCO4)nc(N3CCC(C)CC3)n2)c1C ZINC000008809767 554688903 /nfs/dbraw/zinc/68/89/03/554688903.db2.gz KMYAUEDHHUSNMV-VULFUBBASA-N 0 0 459.554 4.643 50 30 JJEARN Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)c1 ZINC000008818460 554702410 /nfs/dbraw/zinc/70/24/10/554702410.db2.gz WCFZVNUKTIBALD-OKCVXOCRSA-N 0 0 477.572 4.984 50 30 JJEARN Cc1cc(SCc2cc(=O)n3cc(Br)ccc3n2)n2c3ccccc3nc2c1C#N ZINC000008825531 554713932 /nfs/dbraw/zinc/71/39/32/554713932.db2.gz UBTNNZHBNBPLMM-UHFFFAOYSA-N 0 0 476.359 4.730 50 30 JJEARN COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 ZINC000008836149 554735874 /nfs/dbraw/zinc/73/58/74/554735874.db2.gz YUQJKNOQGKTFLS-FJEPWZHXSA-N 0 0 484.947 4.641 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2)cc1Cl ZINC000008836748 554737065 /nfs/dbraw/zinc/73/70/65/554737065.db2.gz QPPAUYGYQYIUFY-HSZRJFAPSA-N 0 0 495.963 4.612 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008837660 554738841 /nfs/dbraw/zinc/73/88/41/554738841.db2.gz LLCYUPVIZVOLSX-QFIPXVFZSA-N 0 0 465.937 4.604 50 30 JJEARN C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OCC ZINC000008845313 554742024 /nfs/dbraw/zinc/74/20/24/554742024.db2.gz RIVILAPFFMNVQU-MHZLTWQESA-N 0 0 482.540 4.886 50 30 JJEARN C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OCC ZINC000008845312 554742037 /nfs/dbraw/zinc/74/20/37/554742037.db2.gz RIVILAPFFMNVQU-HHHXNRCGSA-N 0 0 482.540 4.886 50 30 JJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC ZINC000008846063 554744205 /nfs/dbraw/zinc/74/42/05/554744205.db2.gz YEEBHWQFHUFLBR-RUZDIDTESA-N 0 0 468.509 4.897 50 30 JJEARN COc1cc([C@@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@@](C)(O)[C@@H]2C(C)=O)ccc1O ZINC000008856835 554753039 /nfs/dbraw/zinc/75/30/39/554753039.db2.gz RFVHJIZLWILSIT-WXFUMESZSA-N 0 0 488.378 4.562 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccccc2)cc1 ZINC000008858184 554755084 /nfs/dbraw/zinc/75/50/84/554755084.db2.gz PQAJFFXRHZXHRH-HXUWFJFHSA-N 0 0 492.553 4.810 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000008859762 554756321 /nfs/dbraw/zinc/75/63/21/554756321.db2.gz IHJVSCYQSJRIOF-RUZDIDTESA-N 0 0 487.556 4.515 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000008859872 554756370 /nfs/dbraw/zinc/75/63/70/554756370.db2.gz NQLKWHOAPHRYFQ-RUZDIDTESA-N 0 0 488.540 4.666 50 30 JJEARN O=C1/C(=C/c2ccc3c(c2)OCO3)S/C(=N/c2ccc3c(c2)OCO3)N1c1ccc2c(c1)OCO2 ZINC000008861420 554758510 /nfs/dbraw/zinc/75/85/10/554758510.db2.gz MYERXKDNRJLWDK-PUISOVMVSA-N 0 0 488.477 4.681 50 30 JJEARN C=CCN1C(=O)/C(=C\c2cccc(OCCOCCOc3cccc(C)c3)c2)SC1=S ZINC000008872468 554768812 /nfs/dbraw/zinc/76/88/12/554768812.db2.gz YMLQRQXVVIYSMN-OQKWZONESA-N 0 0 455.601 4.857 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000008893127 554781642 /nfs/dbraw/zinc/78/16/42/554781642.db2.gz CPXKOGVMGTUXPU-OAQYLSRUSA-N 0 0 464.543 4.950 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000008896093 554785672 /nfs/dbraw/zinc/78/56/72/554785672.db2.gz DPZPCWTZUFWEDV-QFIPXVFZSA-N 0 0 478.501 4.572 50 30 JJEARN C=CCN1C(=O)/C(=C/c2ccc(OCCCC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000008951626 554834664 /nfs/dbraw/zinc/83/46/64/554834664.db2.gz AGQACEPNAYTNOG-WFXBMRRRSA-N 0 0 486.615 4.721 50 30 JJEARN C=C(C)CN(CC)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)c(Cl)c1 ZINC000008953209 554836564 /nfs/dbraw/zinc/83/65/64/554836564.db2.gz VPGYZBSKZUSJCP-UHFFFAOYSA-N 0 0 457.983 4.564 50 30 JJEARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2ncccc2C#N)cc1OC ZINC000009208936 554977305 /nfs/dbraw/zinc/97/73/05/554977305.db2.gz MGMYHLBMPQZSJM-GOSISDBHSA-N 0 0 464.572 4.502 50 30 JJEARN Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009264514 555039574 /nfs/dbraw/zinc/03/95/74/555039574.db2.gz OISLRMXPDKGDHY-AUEPDCJTSA-N 0 0 457.511 4.931 50 30 JJEARN COc1cccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2-c2ccc(C)cc2)c1 ZINC000009285646 555059881 /nfs/dbraw/zinc/05/98/81/555059881.db2.gz GNJWGIKWUKUYDA-UHFFFAOYSA-N 0 0 455.543 4.854 50 30 JJEARN CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000009368062 555130703 /nfs/dbraw/zinc/13/07/03/555130703.db2.gz JITKERBEFOKINJ-UHFFFAOYSA-N 0 0 459.637 4.663 50 30 JJEARN N#Cc1c2c(sc1NC(=O)COC(=O)CSc1nc3ccccc3s1)CCCCC2 ZINC000009441261 555212071 /nfs/dbraw/zinc/21/20/71/555212071.db2.gz DCASPNCLZNECOX-UHFFFAOYSA-N 0 0 457.602 4.772 50 30 JJEARN Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H](C)C(=O)Nc3cccc(C#N)c3)cccc2c1=O ZINC000009459520 555227070 /nfs/dbraw/zinc/22/70/70/555227070.db2.gz JKEZJSCNIMAVDH-KRWDZBQOSA-N 0 0 452.466 4.824 50 30 JJEARN CCc1cc(SCc2cc(=O)n3cc(Br)ccc3n2)n2c3ccccc3nc2c1C#N ZINC000009463327 555233347 /nfs/dbraw/zinc/23/33/47/555233347.db2.gz MUAKLXDZDHNLFG-UHFFFAOYSA-N 0 0 490.386 4.984 50 30 JJEARN COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)nnc2[C@@H](C)N2CCCCC2)cc1 ZINC000009465271 555239026 /nfs/dbraw/zinc/23/90/26/555239026.db2.gz QXQAXDDGSYMGFX-MOPGFXCFSA-N 0 0 490.633 4.814 50 30 JJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(C)Cc2ccc(Br)s2)c1C#N ZINC000009503120 555287945 /nfs/dbraw/zinc/28/79/45/555287945.db2.gz UPUMJDUOKUJEEK-UHFFFAOYSA-N 0 0 461.385 4.512 50 30 JJEARN N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)s2)cc1 ZINC000009544672 555336574 /nfs/dbraw/zinc/33/65/74/555336574.db2.gz PZGJYNBLISSEAK-IBGZPJMESA-N 0 0 452.561 4.512 50 30 JJEARN N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(OC[C@H]4CCCO4)cc3)s2)cc1 ZINC000009544674 555336585 /nfs/dbraw/zinc/33/65/85/555336585.db2.gz PZGJYNBLISSEAK-LJQANCHMSA-N 0 0 452.561 4.512 50 30 JJEARN CC(C)Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2ccccc2c1=O ZINC000009635001 555341388 /nfs/dbraw/zinc/34/13/88/555341388.db2.gz MKSRJKGRMYFYDK-UHFFFAOYSA-N 0 0 466.632 4.985 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(OC)cc3s2)c1 ZINC000013145349 555341995 /nfs/dbraw/zinc/34/19/95/555341995.db2.gz ANQRIABPHPFXKN-UHFFFAOYSA-N 0 0 479.583 4.939 50 30 JJEARN COc1cc(C(=O)Oc2ccccc2/C=N/c2ccc(N3CCOCC3)cc2)cc(OC)c1OC ZINC000009635913 555343579 /nfs/dbraw/zinc/34/35/79/555343579.db2.gz IVQGGEJOPWLNNG-MTDXEUNCSA-N 0 0 476.529 4.519 50 30 JJEARN CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 ZINC000009640194 555350005 /nfs/dbraw/zinc/35/00/05/555350005.db2.gz NRHSOURVAGJXIV-HXUWFJFHSA-N 0 0 480.615 4.887 50 30 JJEARN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1O ZINC000009560049 555355945 /nfs/dbraw/zinc/35/59/45/555355945.db2.gz DBMAUUHZIIONQK-PBHICJAKSA-N 0 0 486.362 4.566 50 30 JJEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(Br)c1O ZINC000009560036 555355972 /nfs/dbraw/zinc/35/59/72/555355972.db2.gz PPUQCOVGSSLGEV-GXTWGEPZSA-N 0 0 476.754 4.821 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000013319883 555375736 /nfs/dbraw/zinc/37/57/36/555375736.db2.gz IFWIENUTBYEHBD-XMMPIXPASA-N 0 0 461.562 4.650 50 30 JJEARN Cc1cccc(-c2nnc(NC(=O)CN3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)s2)c1 ZINC000013347339 555377615 /nfs/dbraw/zinc/37/76/15/555377615.db2.gz HSNWCGNOBDRRME-UHFFFAOYSA-N 0 0 489.523 4.578 50 30 JJEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)c1 ZINC000009579287 555382654 /nfs/dbraw/zinc/38/26/54/555382654.db2.gz KKJMKKWRLSXXDV-UHFFFAOYSA-N 0 0 454.555 4.743 50 30 JJEARN N#Cc1ccc(COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1 ZINC000009671922 555392553 /nfs/dbraw/zinc/39/25/53/555392553.db2.gz GYGSMYLTBGPVQM-XMMPIXPASA-N 0 0 457.917 4.777 50 30 JJEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccco2)n1-c1ccccc1 ZINC000009586749 555397449 /nfs/dbraw/zinc/39/74/49/555397449.db2.gz PYHOZGBVSQNBGH-UHFFFAOYSA-N 0 0 451.533 4.512 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccccc1OC ZINC000013427554 555400546 /nfs/dbraw/zinc/40/05/46/555400546.db2.gz ZHFZAFDANDUBQJ-DEOSSOPVSA-N 0 0 467.562 4.653 50 30 JJEARN C=CCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000009588647 555401358 /nfs/dbraw/zinc/40/13/58/555401358.db2.gz IKONRQDPEUSOSW-BTYIYWSLSA-N 0 0 465.644 4.881 50 30 JJEARN C[C@H](Sc1nnc(Cc2ccccc2)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009606646 555432837 /nfs/dbraw/zinc/43/28/37/555432837.db2.gz IBZPFFXWYHLVOW-HNNXBMFYSA-N 0 0 451.621 4.727 50 30 JJEARN C=CCc1ccccc1OCCOc1ccccc1/C=C1\C(=N)N2N=C(CC)SC2=NC1=O ZINC000009762239 555487519 /nfs/dbraw/zinc/48/75/19/555487519.db2.gz WVCTXKOCEBMTLM-FDPYHEDBSA-N 0 0 460.559 4.902 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C)o1 ZINC000013551393 555492019 /nfs/dbraw/zinc/49/20/19/555492019.db2.gz SFIXGPWBFPVJCD-XMMPIXPASA-N 0 0 461.514 4.700 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000013552383 555492527 /nfs/dbraw/zinc/49/25/27/555492527.db2.gz DACIHWRXGLWDJD-IBGZPJMESA-N 0 0 450.318 4.535 50 30 JJEARN COc1ccc(-c2nc(S[C@@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)n[nH]2)cc1 ZINC000009788873 555506018 /nfs/dbraw/zinc/50/60/18/555506018.db2.gz TZWWKGHKFIEDCT-ZDUSSCGKSA-N 0 0 453.593 4.802 50 30 JJEARN N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Br)cc3)c(N)c2c1-c1ccco1 ZINC000019848342 555509848 /nfs/dbraw/zinc/50/98/48/555509848.db2.gz MQEQTLSKCNKGIF-UHFFFAOYSA-N 0 0 454.309 4.607 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc4c(c3)OCO4)C2)[C@@H]1c1ccc(Br)cc1 ZINC000019848685 555510531 /nfs/dbraw/zinc/51/05/31/555510531.db2.gz GJFDKSYOZIHNKR-QMHKHESXSA-N 0 0 496.357 4.712 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc4c(c3)OCO4)C2)[C@H]1c1ccc(Br)cc1 ZINC000019848688 555510603 /nfs/dbraw/zinc/51/06/03/555510603.db2.gz GJFDKSYOZIHNKR-MWTRTKDXSA-N 0 0 496.357 4.712 50 30 JJEARN CCOc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)ccc1OC(F)F ZINC000013572347 555510913 /nfs/dbraw/zinc/51/09/13/555510913.db2.gz SPRJOUGLVWQZCO-UHFFFAOYSA-N 0 0 467.472 4.747 50 30 JJEARN N#CN=C(Nc1ccccc1Cl)S[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O ZINC000013574494 555513000 /nfs/dbraw/zinc/51/30/00/555513000.db2.gz CXUGKMYRWGNTKJ-HNNXBMFYSA-N 0 0 453.738 4.770 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000019867739 555522037 /nfs/dbraw/zinc/52/20/37/555522037.db2.gz ULAUXFIDTWGAGN-DMJCMNNJSA-N 0 0 479.598 4.841 50 30 JJEARN Cc1nn(-c2ccccc2)c2sc(C(=O)/C=C3\NCCc4cc5c(cc43)OCCCO5)cc12 ZINC000013593172 555528529 /nfs/dbraw/zinc/52/85/29/555528529.db2.gz PYOVCZHVYSKJST-QNGOZBTKSA-N 0 0 457.555 4.926 50 30 JJEARN COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(Cc5ccccc5)c4ncn3n2)cc1OC ZINC000013608601 555532225 /nfs/dbraw/zinc/53/22/25/555532225.db2.gz VYLQJNGQLOBCAL-MNBJERMJSA-N 0 0 484.560 4.702 50 30 JJEARN CCOC(=O)/C(=N\OC(=O)c1ccc(Cl)cc1)c1csc(NC(=O)c2ccc(Cl)cc2)n1 ZINC000019898866 555534360 /nfs/dbraw/zinc/53/43/60/555534360.db2.gz XVUPEUURRADRCT-ONUIUJJFSA-N 0 0 492.340 4.826 50 30 JJEARN COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O ZINC000019901263 555535382 /nfs/dbraw/zinc/53/53/82/555535382.db2.gz YRGDJMNKAWUAOU-NRFANRHFSA-N 0 0 458.986 4.671 50 30 JJEARN Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)n1C ZINC000009834946 555539281 /nfs/dbraw/zinc/53/92/81/555539281.db2.gz NMIWCVJAKCHJJB-UHFFFAOYSA-N 0 0 452.584 4.910 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000013655494 555555017 /nfs/dbraw/zinc/55/50/17/555555017.db2.gz JUEZNBMTVYQEPS-GKVSMKOHSA-N 0 0 476.529 4.976 50 30 JJEARN CN1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Cl)cc2)CC1 ZINC000019944136 555562348 /nfs/dbraw/zinc/56/23/48/555562348.db2.gz QNXFWKPFTRHWLX-HHHXNRCGSA-N 0 0 493.051 4.730 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000019954700 555570283 /nfs/dbraw/zinc/57/02/83/555570283.db2.gz UNAHLEJNWDDJBU-VUMVONDWSA-N 0 0 494.569 4.740 50 30 JJEARN C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1OCC ZINC000013686809 555580298 /nfs/dbraw/zinc/58/02/98/555580298.db2.gz OMJRZQNFDFYZDP-AULJNTNUSA-N 0 0 452.532 4.671 50 30 JJEARN COc1ccc(-c2csc(C3=C(N)N(Cc4ccc(Cl)cc4Cl)CC3=O)n2)cc1OC ZINC000013718986 555595377 /nfs/dbraw/zinc/59/53/77/555595377.db2.gz NMEVBDDWDNFYEY-UHFFFAOYSA-N 0 0 476.385 4.846 50 30 JJEARN N#Cc1cccc(NC(=O)Cn2c(CN3CCCCC3)nc3scc(-c4cccs4)c3c2=O)c1 ZINC000010028404 555600144 /nfs/dbraw/zinc/60/01/44/555600144.db2.gz KIGUQEOXKAJFRQ-UHFFFAOYSA-N 0 0 489.626 4.683 50 30 JJEARN COc1ccc(N2COc3ccc4c(c3C2)O/C(=C\c2ccc(OC)c(OC)c2OC)C4=O)cc1 ZINC000013732328 555604332 /nfs/dbraw/zinc/60/43/32/555604332.db2.gz YLSONEISGWDFFF-QRVIBDJDSA-N 0 0 475.497 4.694 50 30 JJEARN CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@H]1N(O)C(=O)NC1CCCCC1 ZINC000013757103 555610841 /nfs/dbraw/zinc/61/08/41/555610841.db2.gz IUHQJWIGGWCVJW-RSFOSLOZSA-N 0 0 459.012 4.985 50 30 JJEARN C[C@@H]1CN(S(=O)(=O)c2cccc(-c3csc(N=NCc4ccc(Cl)cc4)n3)c2)C[C@@H](C)O1 ZINC000013759023 555612176 /nfs/dbraw/zinc/61/21/76/555612176.db2.gz UIEYAWCMPMOZRC-DUJVFINESA-N 0 0 491.038 4.707 50 30 JJEARN CCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C(C)=C1C(=O)c1ccccc1 ZINC000020069922 555626934 /nfs/dbraw/zinc/62/69/34/555626934.db2.gz ZYQVUICTXAPWGN-XMMPIXPASA-N 0 0 458.480 4.793 50 30 JJEARN CCCCN(CCCC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCc1ccc(OC)cc1 ZINC000013811316 555627740 /nfs/dbraw/zinc/62/77/40/555627740.db2.gz KIEIZKUBVTZRHJ-JOCHJYFZSA-N 0 0 459.594 4.969 50 30 JJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000020092198 555631880 /nfs/dbraw/zinc/63/18/80/555631880.db2.gz YGCKXGYQAZPINY-OAQYLSRUSA-N 0 0 463.519 4.509 50 30 JJEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1C ZINC000010211609 555646296 /nfs/dbraw/zinc/64/62/96/555646296.db2.gz XDIVFPUZCHNTOQ-UHFFFAOYSA-N 0 0 490.610 4.987 50 30 JJEARN N#CCc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1 ZINC000014017748 555671516 /nfs/dbraw/zinc/67/15/16/555671516.db2.gz DNTSWONHZLKALD-DEOSSOPVSA-N 0 0 456.933 4.867 50 30 JJEARN N#CCc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1 ZINC000014017751 555671787 /nfs/dbraw/zinc/67/17/87/555671787.db2.gz DNTSWONHZLKALD-XMMPIXPASA-N 0 0 456.933 4.867 50 30 JJEARN CCCN(CCC)S(=O)(=O)c1ccc2[nH]cc(/C=N/NC(=S)Nc3ccccc3CC)c2c1 ZINC000020183287 555690251 /nfs/dbraw/zinc/69/02/51/555690251.db2.gz GLPTXGWPBLZPNH-YZSQISJMSA-N 0 0 485.679 4.862 50 30 JJEARN C=CCOc1cn(-c2ccccc2)nc1C(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1 ZINC000014185799 555726948 /nfs/dbraw/zinc/72/69/48/555726948.db2.gz PMSWGDYKZJFPBM-UHFFFAOYSA-N 0 0 462.531 4.830 50 30 JJEARN Cc1cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c(C)n1C(c1ccccc1)c1ccccc1 ZINC000014248776 555751931 /nfs/dbraw/zinc/75/19/31/555751931.db2.gz IWBAMWCIDZVFNP-UHFFFAOYSA-N 0 0 450.542 4.671 50 30 JJEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nccn2-c2ccc(C)cc2C)c1C#N ZINC000011424795 555779584 /nfs/dbraw/zinc/77/95/84/555779584.db2.gz QGVUYNZVZIIZSA-HXUWFJFHSA-N 0 0 463.607 4.689 50 30 JJEARN COc1cccc(-n2c(SCC(=O)Nc3ccc(C#N)c(Cl)c3)nc3ccccc3c2=O)c1 ZINC000015220500 555885107 /nfs/dbraw/zinc/88/51/07/555885107.db2.gz XOANZNJTCXCISH-UHFFFAOYSA-N 0 0 476.945 4.650 50 30 JJEARN CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2C#N)cc1 ZINC000012421093 555978093 /nfs/dbraw/zinc/97/80/93/555978093.db2.gz DYHVZHSHQWIBKO-UHFFFAOYSA-N 0 0 452.536 4.530 50 30 JJEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)nc1C ZINC000022972911 555994479 /nfs/dbraw/zinc/99/44/79/555994479.db2.gz OHQWYPXQFBZBKI-UHFFFAOYSA-N 0 0 458.956 4.745 50 30 JJEARN COc1cccc([C@@H](CNC(=O)CCc2c(C)nn(CCC#N)c2C)c2c[nH]c3ccccc32)c1OC ZINC000023018581 556000288 /nfs/dbraw/zinc/00/02/88/556000288.db2.gz GETDLOSOHOUVQL-RUZDIDTESA-N 0 0 499.615 4.793 50 30 JJEARN COc1ccccc1Nc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)s1 ZINC000023053518 556002631 /nfs/dbraw/zinc/00/26/31/556002631.db2.gz HQDGLHJQXYXUCT-UHFFFAOYSA-N 0 0 494.602 4.952 50 30 JJEARN C=CCOc1ccc(CN(C)Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)cc1 ZINC000023243363 556033705 /nfs/dbraw/zinc/03/37/05/556033705.db2.gz HFVDFCZWOMYECK-UHFFFAOYSA-N 0 0 493.199 4.645 50 30 JJEARN Cc1nn(-c2nc3ccc(Br)cc3s2)c2c1[C@H](c1ccc(C#N)cc1)CC(=O)N2 ZINC000015868227 556045192 /nfs/dbraw/zinc/04/51/92/556045192.db2.gz JWKOVJYHFMDXDB-HNNXBMFYSA-N 0 0 464.348 4.899 50 30 JJEARN COc1cccc([C@@H](CN2CCN(C(=O)c3cc(F)cc(F)c3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023434168 556057392 /nfs/dbraw/zinc/05/73/92/556057392.db2.gz UMKDTRZHGYPAMB-HHHXNRCGSA-N 0 0 491.538 4.561 50 30 JJEARN N#C[C@@H](c1ccccc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1Cl ZINC000012586145 556083578 /nfs/dbraw/zinc/08/35/78/556083578.db2.gz JBHYUIAYHANWPT-FQEVSTJZSA-N 0 0 451.935 4.681 50 30 JJEARN COc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)c(C)c3C#N)[C@@H](c3ccco3)C2)cc1 ZINC000012594180 556089625 /nfs/dbraw/zinc/08/96/25/556089625.db2.gz ZMHZKCNYUCBWRD-JOCHJYFZSA-N 0 0 460.559 4.950 50 30 JJEARN COc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)c(C)c3C#N)[C@H](c3ccco3)C2)cc1 ZINC000012594184 556089660 /nfs/dbraw/zinc/08/96/60/556089660.db2.gz ZMHZKCNYUCBWRD-QFIPXVFZSA-N 0 0 460.559 4.950 50 30 JJEARN N#CCCN(Cc1ccco1)C(=O)CSc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1 ZINC000012752034 556108184 /nfs/dbraw/zinc/10/81/84/556108184.db2.gz BSRXWCKSZFAFEG-UHFFFAOYSA-N 0 0 490.610 4.952 50 30 JJEARN C=CCSc1ccccc1NC(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1 ZINC000012761615 556109248 /nfs/dbraw/zinc/10/92/48/556109248.db2.gz RLTXTPLTTXFMON-UHFFFAOYSA-N 0 0 467.498 4.570 50 30 JJEARN Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(Cc5ccc(C#N)cc5)CC4)cc3)o2)cc1 ZINC000023982390 556110030 /nfs/dbraw/zinc/11/00/30/556110030.db2.gz XVMICSWFTUXSQW-UHFFFAOYSA-N 0 0 463.541 4.542 50 30 JJEARN N#CCn1c(CN(Cc2cccs2)C[C@@H]2CCCO2)nc2scc(-c3ccccc3)c2c1=O ZINC000023982569 556110084 /nfs/dbraw/zinc/11/00/84/556110084.db2.gz QCXNSCKTMLYPPR-IBGZPJMESA-N 0 0 476.627 4.891 50 30 JJEARN C=CCn1c(SCC(=O)N(CC)Cc2ccc(Cl)s2)nnc1-c1ccc(OC)cc1 ZINC000012807707 556114912 /nfs/dbraw/zinc/11/49/12/556114912.db2.gz RENGZNYGHWJLSX-UHFFFAOYSA-N 0 0 463.028 4.995 50 30 JJEARN C=CCSc1ccccc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O ZINC000012814882 556115258 /nfs/dbraw/zinc/11/52/58/556115258.db2.gz BJGGCYKNEAOURR-NRFANRHFSA-N 0 0 464.374 4.677 50 30 JJEARN C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(OCc2ccc(C(=O)OC)o2)c(OCC)c1 ZINC000024099063 556121635 /nfs/dbraw/zinc/12/16/35/556121635.db2.gz QJQDDGAXXFKYIF-XMMPIXPASA-N 0 0 462.502 4.796 50 30 JJEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCC[C@H]1c1cccs1 ZINC000024630624 556143302 /nfs/dbraw/zinc/14/33/02/556143302.db2.gz HUQHLGPMDKMHDO-KRWDZBQOSA-N 0 0 458.584 4.700 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000016734373 556155578 /nfs/dbraw/zinc/15/55/78/556155578.db2.gz YISSJWFLJPGWFM-DEOSSOPVSA-N 0 0 475.497 4.640 50 30 JJEARN CC(=O)c1cc(C#N)c(SCC(=O)N2CCc3sccc3[C@H]2c2cccs2)nc1C ZINC000024788115 556155793 /nfs/dbraw/zinc/15/57/93/556155793.db2.gz XHALQANCWWIVHJ-NRFANRHFSA-N 0 0 453.614 4.854 50 30 JJEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000016890310 556170863 /nfs/dbraw/zinc/17/08/63/556170863.db2.gz CIUUBAHIGRGVLP-UHFFFAOYSA-N 0 0 458.465 4.813 50 30 JJEARN Cc1nn(-c2ccc(C(=O)OCC(=O)N(CCC#N)c3cccc(Cl)c3)cc2)c(C)c1Cl ZINC000012978576 556171100 /nfs/dbraw/zinc/17/11/00/556171100.db2.gz LNBXRFFOAXDLSJ-UHFFFAOYSA-N 0 0 471.344 4.900 50 30 JJEARN C=CCNC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1CCc1ccc(F)cc1)CCCC3 ZINC000016906319 556177178 /nfs/dbraw/zinc/17/71/78/556177178.db2.gz AJARBZCJRFHHIT-HNNXBMFYSA-N 0 0 471.623 4.501 50 30 JJEARN C=CCNS(=O)(=O)c1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)ccc1Cl ZINC000012984153 556177626 /nfs/dbraw/zinc/17/76/26/556177626.db2.gz SCLFJDSLWAVVJO-UHFFFAOYSA-N 0 0 487.990 4.604 50 30 JJEARN C[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000012997316 556189996 /nfs/dbraw/zinc/18/99/96/556189996.db2.gz QPJRXPFGAIUELM-HXUWFJFHSA-N 0 0 497.555 4.534 50 30 JJEARN C=CCSc1nnc(-c2ccccc2NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)o1 ZINC000017043687 556210112 /nfs/dbraw/zinc/21/01/12/556210112.db2.gz CUKHZKDEPBISIM-UHFFFAOYSA-N 0 0 498.630 4.832 50 30 JJEARN Cc1ccc(N(CCC(=O)Nc2ccc(C#N)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000013026669 556219199 /nfs/dbraw/zinc/21/91/99/556219199.db2.gz WNKTZRHBADMTSJ-UHFFFAOYSA-N 0 0 453.951 4.744 50 30 JJEARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(/N=C/c2cccc([N+](=O)[O-])c2)n(-c2ccccc2)n1 ZINC000025558289 556220264 /nfs/dbraw/zinc/22/02/64/556220264.db2.gz OVZWXXSRRPKFPU-BUVRLJJBSA-N 0 0 456.418 4.692 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000017163042 556230106 /nfs/dbraw/zinc/23/01/06/556230106.db2.gz WUZMATFLIOOLFX-LJQANCHMSA-N 0 0 462.527 4.720 50 30 JJEARN COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1ccccc1Cl ZINC000013038386 556236102 /nfs/dbraw/zinc/23/61/02/556236102.db2.gz ONFNBEGAPDCPDB-RMKNXTFCSA-N 0 0 465.889 4.991 50 30 JJEARN Cc1c(N2C(=S)N=C(Nc3ccccc3C)[C@]23CCOC(C)(C)C3)c(=O)n(-c2ccccc2)n1C ZINC000017194976 556238117 /nfs/dbraw/zinc/23/81/17/556238117.db2.gz YYXBURMPWJFCOX-HHHXNRCGSA-N 0 0 489.645 4.957 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)N=C1N=C(SCc3ccccc3F)NN1[C@H]2c1ccc(O)cc1 ZINC000017242640 556243595 /nfs/dbraw/zinc/24/35/95/556243595.db2.gz BRRFFXMMQMCGOH-NRFANRHFSA-N 0 0 450.539 4.695 50 30 JJEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(OC)c(OC)c2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000017242762 556244018 /nfs/dbraw/zinc/24/40/18/556244018.db2.gz ZZGHIZYKKBALON-QHCPKHFHSA-N 0 0 460.534 4.629 50 30 JJEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2cccc(Cl)c2)c1 ZINC000013055975 556250654 /nfs/dbraw/zinc/25/06/54/556250654.db2.gz MZPVOPRGJXABCU-UHFFFAOYSA-N 0 0 479.945 4.738 50 30 JJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000026458936 556254077 /nfs/dbraw/zinc/25/40/77/556254077.db2.gz LALZJCSJUPVWCM-HSZRJFAPSA-N 0 0 463.461 4.771 50 30 JJEARN N#Cc1ccc(-c2csc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)n2)cc1 ZINC000013068290 556264496 /nfs/dbraw/zinc/26/44/96/556264496.db2.gz VMNKNOPGGOGYHZ-UHFFFAOYSA-N 0 0 488.594 4.511 50 30 JJEARN N#Cc1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nc(-c2cccs2)cc1C(F)(F)F ZINC000018026045 556277694 /nfs/dbraw/zinc/27/76/94/556277694.db2.gz UFVLMEZCHGJMRK-UHFFFAOYSA-N 0 0 495.529 4.637 50 30 JJEARN COc1ccc(CN(C(=O)COc2ccc(C#N)cc2OC)[C@H](C)Cc2cccs2)cc1 ZINC000027497647 556280882 /nfs/dbraw/zinc/28/08/82/556280882.db2.gz XMDJJEQIWXWQJG-GOSISDBHSA-N 0 0 450.560 4.676 50 30 JJEARN O=C(NCCc1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(F)cc2)S1 ZINC000027522397 556286434 /nfs/dbraw/zinc/28/64/34/556286434.db2.gz CLWRIMUFHJVMGY-SBGXGKRISA-N 0 0 461.562 4.706 50 30 JJEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2CCc2ccccc2)cc1 ZINC000027522540 556286438 /nfs/dbraw/zinc/28/64/38/556286438.db2.gz OWPSODGPHYLGAU-HZVWYJMBSA-N 0 0 489.597 4.907 50 30 JJEARN COc1ccccc1NC(=O)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1 ZINC000027522579 556286632 /nfs/dbraw/zinc/28/66/32/556286632.db2.gz JNPICCZEBYRDRP-SKWYYERQSA-N 0 0 459.571 4.898 50 30 JJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cc([N+](=O)[O-])ccc2Cl)nc1 ZINC000027532741 556292868 /nfs/dbraw/zinc/29/28/68/556292868.db2.gz PWPGMJUCTDIICD-NRFANRHFSA-N 0 0 452.898 4.558 50 30 JJEARN CCCCOc1cccc(N2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)c1 ZINC000018189959 556300429 /nfs/dbraw/zinc/30/04/29/556300429.db2.gz HNCFCVXPBFEMSN-UHFFFAOYSA-N 0 0 465.575 4.723 50 30 JJEARN C=CCOc1ccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2cccc(Cl)c2)cc1 ZINC000027663669 556302615 /nfs/dbraw/zinc/30/26/15/556302615.db2.gz ZRFOHHRQKLMTMP-HSZRJFAPSA-N 0 0 475.932 4.901 50 30 JJEARN O=c1[nH][nH]c2c1[C@@H](c1cc(Br)ccc1O)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196326 556303181 /nfs/dbraw/zinc/30/31/81/556303181.db2.gz RHQKKUWKAAHEOV-FVMDXXJSSA-N 0 0 458.337 4.603 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(Cl)c(Cl)c3)C2)cc1OC ZINC000018199042 556306596 /nfs/dbraw/zinc/30/65/96/556306596.db2.gz JNOFOZIGBXTKBE-ZSEKCTLFSA-N 0 0 486.359 4.600 50 30 JJEARN O=C1C[C@H](c2cccs2)CC2=Nc3nc(SCc4cccnc4)nn3[C@@H](c3ccccn3)C12 ZINC000018199836 556307340 /nfs/dbraw/zinc/30/73/40/556307340.db2.gz IFBNHMZDJHEYSW-ZHRRBRCNSA-N 0 0 472.599 4.838 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(C(F)(F)F)cc3)C2)cc1OC ZINC000018200306 556307942 /nfs/dbraw/zinc/30/79/42/556307942.db2.gz UMGMLZFEJAJYEK-IVZQSRNASA-N 0 0 470.451 4.730 50 30 JJEARN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OCC)cc3)N=C2C(F)(F)F)cc1OC ZINC000027840454 556309077 /nfs/dbraw/zinc/30/90/77/556309077.db2.gz UECXZBGXTQTSAI-AQTBWJFISA-N 0 0 474.435 4.785 50 30 JJEARN Cc1nnc(SCc2cc(=O)[nH]c(NC(=N)Nc3ccccc3Sc3ccccc3)n2)s1 ZINC000018208166 556310179 /nfs/dbraw/zinc/31/01/79/556310179.db2.gz LPCJDZSCOSAQOO-UHFFFAOYSA-N 0 0 481.632 4.844 50 30 JJEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)C=Cc2ccco2)n1 ZINC000018222246 556312719 /nfs/dbraw/zinc/31/27/19/556312719.db2.gz OUQGKYKWGUUHPJ-SOFGYWHQSA-N 0 0 462.941 4.661 50 30 JJEARN Cc1ccc(-n2cc(S(=O)(=O)N=CNc3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000028294489 556329852 /nfs/dbraw/zinc/32/98/52/556329852.db2.gz MAZGSGSCVJCNFG-UHFFFAOYSA-N 0 0 461.503 4.585 50 30 JJEARN Cc1cc(C)c(C#N)c(SCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)n1 ZINC000019139224 556331704 /nfs/dbraw/zinc/33/17/04/556331704.db2.gz NQVMOJHCGFCWHF-UHFFFAOYSA-N 0 0 453.955 4.557 50 30 JJEARN N#Cc1c(N)nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c1-c1ccc(O)cc1 ZINC000019337689 556342759 /nfs/dbraw/zinc/34/27/59/556342759.db2.gz FJHIYDLMEVNRHD-UHFFFAOYSA-N 0 0 465.332 4.517 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)nnc1[C@@H]1COc2ccccc2O1 ZINC000013128696 556348719 /nfs/dbraw/zinc/34/87/19/556348719.db2.gz GFIHMUINPMSVPH-AOMKIAJQSA-N 0 0 462.575 4.585 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccnc2)cc1 ZINC000019762171 556367168 /nfs/dbraw/zinc/36/71/68/556367168.db2.gz GSLWEEQQKSGXEE-FQRUVTKNSA-N 0 0 458.558 4.938 50 30 JJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019770152 556367438 /nfs/dbraw/zinc/36/74/38/556367438.db2.gz XLRAYDHAZXLXND-DYESRHJHSA-N 0 0 474.395 4.775 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000019770448 556368200 /nfs/dbraw/zinc/36/82/00/556368200.db2.gz OXEITCSEXPPNOJ-MWTRTKDXSA-N 0 0 467.949 4.979 50 30 JJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1 ZINC000019781979 556369618 /nfs/dbraw/zinc/36/96/18/556369618.db2.gz QBNARLUTKLOSHB-MWTRTKDXSA-N 0 0 497.975 4.773 50 30 biogenic JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000019830824 556397633 /nfs/dbraw/zinc/39/76/33/556397633.db2.gz QTTISCKOEKCILQ-HJPURHCSSA-N 0 0 451.906 4.603 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000019830825 556397711 /nfs/dbraw/zinc/39/77/11/556397711.db2.gz QTTISCKOEKCILQ-WAIKUNEKSA-N 0 0 451.906 4.603 50 30 JJEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl ZINC000032666370 556466678 /nfs/dbraw/zinc/46/66/78/556466678.db2.gz UCZGMTZGWYDTJT-JYRVWZFOSA-N 0 0 454.741 4.661 50 30 JJEARN Cc1cc(C)n2nc(CCCNC(=O)c3cnn(-c4cccc(Cl)c4)c3C(C)C)c(C#N)c2n1 ZINC000032913582 556538407 /nfs/dbraw/zinc/53/84/07/556538407.db2.gz XQDDCIWOJOMPCC-UHFFFAOYSA-N 0 0 475.984 4.543 50 30 JJEARN CCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)Nc2cccc(C)c2C)cc(C#N)c1=O ZINC000032935001 556550242 /nfs/dbraw/zinc/55/02/42/556550242.db2.gz BOJFDSNYLRTKCY-UHFFFAOYSA-N 0 0 475.520 4.525 50 30 JJEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(OC)c(OC)c2)cc1 ZINC000032943135 556553548 /nfs/dbraw/zinc/55/35/48/556553548.db2.gz GMXZYDSRMFSHCM-UHFFFAOYSA-N 0 0 472.545 4.634 50 30 biogenic JJEARN COc1ccc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NCCc2c[nH]c3ccccc23)cc1OC ZINC000032943198 556554034 /nfs/dbraw/zinc/55/40/34/556554034.db2.gz PGTKIKDBYYBHJY-UHFFFAOYSA-N 0 0 499.571 4.584 50 30 biogenic JJEARN CCOc1ccccc1NC(=NC(=O)c1ccc(NC(C)=O)cc1)NCCc1c[nH]c2ccccc12 ZINC000032943237 556554189 /nfs/dbraw/zinc/55/41/89/556554189.db2.gz LDTDKLOLHCESSX-UHFFFAOYSA-N 0 0 483.572 4.966 50 30 JJEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCCc1c[nH]c2ccccc12 ZINC000032943291 556554422 /nfs/dbraw/zinc/55/44/22/556554422.db2.gz WYFABHXBSPOXIP-UHFFFAOYSA-N 0 0 490.947 4.999 50 30 JJEARN COc1cc(NC(=NC(=O)c2cccc(C)c2)NCCc2c[nH]c3ccccc23)cc(OC)c1 ZINC000032943478 556555479 /nfs/dbraw/zinc/55/54/79/556555479.db2.gz UBULYQQDMHEXFS-UHFFFAOYSA-N 0 0 456.546 4.934 50 30 JJEARN CCOc1cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)c(Br)cc1OC ZINC000008590008 562942503 /nfs/dbraw/zinc/94/25/03/562942503.db2.gz VJPJJURXKSDMRA-HXUWFJFHSA-N 0 0 484.346 4.598 50 30 JJEARN C=CCn1c(SCCOc2ccc(OC)cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000008680997 562951148 /nfs/dbraw/zinc/95/11/48/562951148.db2.gz KQXSKWYDHVZNNE-HSZRJFAPSA-N 0 0 496.633 4.780 50 30 JJEARN COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000008686688 562953022 /nfs/dbraw/zinc/95/30/22/562953022.db2.gz XWMWDKRVYMYULA-NTEUORMPSA-N 0 0 467.543 4.718 50 30 JJEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1C ZINC000008433364 569589606 /nfs/dbraw/zinc/58/96/06/569589606.db2.gz FJEWOHUWVVXLJI-VWLOTQADSA-N 0 0 472.545 4.604 50 30 JJEARN CCCCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 ZINC000008439420 569589831 /nfs/dbraw/zinc/58/98/31/569589831.db2.gz BFDHPJWAUOEUMN-QHCPKHFHSA-N 0 0 472.607 4.606 50 30 JJEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000008440812 569590155 /nfs/dbraw/zinc/59/01/55/569590155.db2.gz JGIPVBKTYNVJDE-JTHBVZDNSA-N 0 0 453.510 4.762 50 30 JJEARN COc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1Br ZINC000008695500 569593538 /nfs/dbraw/zinc/59/35/38/569593538.db2.gz NELMCSQNZZBTMM-BUVRLJJBSA-N 0 0 482.386 4.823 50 30 JJEARN O=C(CCc1ccccc1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000008711344 569595896 /nfs/dbraw/zinc/59/58/96/569595896.db2.gz SJEWWATZFRZGFG-GOSISDBHSA-N 0 0 462.365 4.777 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@H]1COc2ccccc2O1 ZINC000008727897 569601261 /nfs/dbraw/zinc/60/12/61/569601261.db2.gz IYSVVJDGTCPTLS-AUUYWEPGSA-N 0 0 456.955 4.749 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cc(Cl)ccc2OC)c1C ZINC000032971576 569603832 /nfs/dbraw/zinc/60/38/32/569603832.db2.gz NHJVGEJXXSNSTN-UHFFFAOYSA-N 0 0 483.016 4.646 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccc(Cl)cc2C)c1C ZINC000032971861 569603936 /nfs/dbraw/zinc/60/39/36/569603936.db2.gz NHEGADYVLLILIW-UHFFFAOYSA-N 0 0 467.957 4.608 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(CC)c2C)Nc2ccc(F)cc2)cc1OCC ZINC000032971986 569604056 /nfs/dbraw/zinc/60/40/56/569604056.db2.gz ICSJYEROELKOQJ-UHFFFAOYSA-N 0 0 481.572 4.854 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccccc2C)cc1OCC ZINC000032972519 569604272 /nfs/dbraw/zinc/60/42/72/569604272.db2.gz KJGUCHFCQLTWFH-UHFFFAOYSA-N 0 0 463.582 4.541 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C)c(C)c1)Nc1cccc(Br)c1 ZINC000032972413 569604284 /nfs/dbraw/zinc/60/42/84/569604284.db2.gz RLNRCFHJOXMZNY-UHFFFAOYSA-N 0 0 468.399 4.814 50 30 JJEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccccc1Cl)NCc1c(C)nn(C)c1C ZINC000032972628 569604319 /nfs/dbraw/zinc/60/43/19/569604319.db2.gz YSJYQXILUAIVBX-UHFFFAOYSA-N 0 0 460.365 4.750 50 30 JJEARN COc1cccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc(C(C)C)cc2)c1OC ZINC000032972542 569604361 /nfs/dbraw/zinc/60/43/61/569604361.db2.gz RFJNDTUGMHJCHU-UHFFFAOYSA-N 0 0 463.582 4.576 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cccc(CC)c2)cc1OCC ZINC000032972527 569604368 /nfs/dbraw/zinc/60/43/68/569604368.db2.gz GQNRFRMHJRRJLV-UHFFFAOYSA-N 0 0 477.609 4.795 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2cccc(Cl)c2C)c(C)n1 ZINC000032972847 569604584 /nfs/dbraw/zinc/60/45/84/569604584.db2.gz QIPWNKBBZMXSQT-UHFFFAOYSA-N 0 0 467.957 4.690 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccc(C)cc2C)c(C)n1 ZINC000032972859 569604597 /nfs/dbraw/zinc/60/45/97/569604597.db2.gz OLONMLHOUFSLJE-UHFFFAOYSA-N 0 0 460.582 4.575 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2cccc(OC)c2)c1C ZINC000032973186 569604781 /nfs/dbraw/zinc/60/47/81/569604781.db2.gz NKZJTBGHQWVKDD-UHFFFAOYSA-N 0 0 453.974 4.622 50 30 JJEARN CSc1cccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973673 569605180 /nfs/dbraw/zinc/60/51/80/569605180.db2.gz GYXXSZNFFJPINL-UHFFFAOYSA-N 0 0 456.015 4.853 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCCc2c(C)nn(C)c2C)Nc2cc(C)cc(C)c2)cc1OCC ZINC000032973687 569605210 /nfs/dbraw/zinc/60/52/10/569605210.db2.gz QAMNBXJUPUQHIL-UHFFFAOYSA-N 0 0 491.636 4.892 50 30 JJEARN CCOc1ccc(C(=O)C2=CN(c3ccc(OC)c(OC)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984449 569607491 /nfs/dbraw/zinc/60/74/91/569607491.db2.gz QCAZOCSTTDKKMF-UHFFFAOYSA-N 0 0 483.517 4.891 50 30 JJEARN Cc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCO4)c3cc(F)ccc3S2(=O)=O)c(C)c1 ZINC000032984423 569607497 /nfs/dbraw/zinc/60/74/97/569607497.db2.gz PGZMGNOARFGFSV-UHFFFAOYSA-N 0 0 451.475 4.821 50 30 JJEARN CCOc1ccc(C(=O)C2=CN(c3cccc(OC)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984447 569607505 /nfs/dbraw/zinc/60/75/05/569607505.db2.gz FEASAHQIIXFYFQ-UHFFFAOYSA-N 0 0 453.491 4.883 50 30 JJEARN COc1ccc(C(=O)C2=CN(c3ccc(OC)c(OC)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984373 569607509 /nfs/dbraw/zinc/60/75/09/569607509.db2.gz CDZKJXPDTMFRNG-UHFFFAOYSA-N 0 0 469.490 4.501 50 30 JJEARN CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c1 ZINC000032984486 569607610 /nfs/dbraw/zinc/60/76/10/569607610.db2.gz FXJVERPFLQIGJT-UHFFFAOYSA-N 0 0 493.537 4.530 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1sc2ncccc2c1N ZINC000064370132 569616650 /nfs/dbraw/zinc/61/66/50/569616650.db2.gz AQIIHSWZYYXQGN-UHFFFAOYSA-N 0 0 450.593 4.671 50 30 JJEARN CCOc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2)cc1 ZINC000033011083 569616970 /nfs/dbraw/zinc/61/69/70/569616970.db2.gz HFQZGNGKLCQVPQ-UHFFFAOYSA-N 0 0 464.503 4.667 50 30 JJEARN CCOC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)ccc2C#N)c1 ZINC000033011304 569616986 /nfs/dbraw/zinc/61/69/86/569616986.db2.gz ZSAOGRCIHUPORF-UHFFFAOYSA-N 0 0 477.542 4.545 50 30 JJEARN Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5C)CC4)o3)o2)c1 ZINC000033011614 569617202 /nfs/dbraw/zinc/61/72/02/569617202.db2.gz LXZJWTPMYRRCAK-UHFFFAOYSA-N 0 0 482.540 4.965 50 30 JJEARN COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(COc5ccccc5C)o4)nc3C#N)CC2)cc1 ZINC000033011636 569617222 /nfs/dbraw/zinc/61/72/22/569617222.db2.gz HUQGURDGOADFFB-UHFFFAOYSA-N 0 0 498.539 4.665 50 30 JJEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2ccc(OC)c(Cl)c2)CC1 ZINC000064473645 569618024 /nfs/dbraw/zinc/61/80/24/569618024.db2.gz XGDXQYIEAGGSQS-UHFFFAOYSA-N 0 0 450.926 4.632 50 30 JJEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(Cl)c4)CC3)c2cc1OC ZINC000064473686 569618082 /nfs/dbraw/zinc/61/80/82/569618082.db2.gz PGNJJHJJEJIOMW-UHFFFAOYSA-N 0 0 450.926 4.632 50 30 JJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)c(OC)cc2OC)ccc1O ZINC000033026422 569621076 /nfs/dbraw/zinc/62/10/76/569621076.db2.gz CHFZWAJRZYEUTH-MQNRADLISA-N 0 0 492.528 4.681 50 30 JJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O ZINC000033324903 569623731 /nfs/dbraw/zinc/62/37/31/569623731.db2.gz UCXYUUHLPFGKDF-FYSMJZIKSA-N 0 0 462.502 4.673 50 30 JJEARN O=C([O-])c1cccc(NC(=[NH+]C[C@H]2CCCO2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000064650316 569623724 /nfs/dbraw/zinc/62/37/24/569623724.db2.gz REOYJAZOWGZUCS-HHHXNRCGSA-N 0 0 498.627 4.548 50 30 JJEARN C=CCN1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000033330027 569624226 /nfs/dbraw/zinc/62/42/26/569624226.db2.gz JUMRTRHEUHYBLC-OUUNKBNMSA-N 0 0 477.405 4.605 50 30 JJEARN C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2cc(Br)ccc2O)cc1 ZINC000033608879 569628765 /nfs/dbraw/zinc/62/87/65/569628765.db2.gz INTAMQOSLCRYDD-JOCHJYFZSA-N 0 0 494.345 4.631 50 30 JJEARN C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c(S(=O)(=O)c3ccccc3)csc21 ZINC000064797866 569630522 /nfs/dbraw/zinc/63/05/22/569630522.db2.gz ZGZCNISGRIQKAD-KRWDZBQOSA-N 0 0 455.557 4.628 50 30 JJEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1OC ZINC000064798878 569630873 /nfs/dbraw/zinc/63/08/73/569630873.db2.gz GJLSWVNTKVFUPL-QGZVFWFLSA-N 0 0 487.986 4.729 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nnc1-c1occc1C ZINC000033768372 569634033 /nfs/dbraw/zinc/63/40/33/569634033.db2.gz XHVBCSYMMMWTCY-UHFFFAOYSA-N 0 0 467.576 4.895 50 30 JJEARN COc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccc(F)cc3)cnn21 ZINC000064874027 569641286 /nfs/dbraw/zinc/64/12/86/569641286.db2.gz KZSAOAXFFXZVQC-HSZRJFAPSA-N 0 0 460.509 4.941 50 30 JJEARN COc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)ccc1O ZINC000064873993 569641321 /nfs/dbraw/zinc/64/13/21/569641321.db2.gz HWCWNJRNIDDASC-HSZRJFAPSA-N 0 0 476.508 4.647 50 30 JJEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000064874222 569641423 /nfs/dbraw/zinc/64/14/23/569641423.db2.gz SGZSZYWPSVMORO-RUZDIDTESA-N 0 0 488.544 4.573 50 30 JJEARN O=C(Nc1ccccc1)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccc(Br)cc1 ZINC000064874176 569641445 /nfs/dbraw/zinc/64/14/45/569641445.db2.gz ZPZAMTAVPUIOOV-OAQYLSRUSA-N 0 0 463.335 4.920 50 30 JJEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)[C@H](Sc1ccccc1)c1ccccc1 ZINC000034888554 569669078 /nfs/dbraw/zinc/66/90/78/569669078.db2.gz GXTIJLWYEYWQRM-HSZRJFAPSA-N 0 0 465.600 4.629 50 30 JJEARN N#Cc1ccc(NC(=O)N[C@H]2CCCC[C@H]2NC(=O)c2csc(COc3ccccc3F)n2)cc1 ZINC000034906426 569670827 /nfs/dbraw/zinc/67/08/27/569670827.db2.gz QBWGALNELJGLIO-UXHICEINSA-N 0 0 493.564 4.596 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2Cl)nc2nc(N3CCCCC3)sc2c1=O ZINC000065320151 569674511 /nfs/dbraw/zinc/67/45/11/569674511.db2.gz BHXFSQHQRKSGDJ-UHFFFAOYSA-N 0 0 490.054 4.722 50 30 JJEARN CCc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCCc2c[nH]c3ccccc23)c1 ZINC000066437620 569677225 /nfs/dbraw/zinc/67/72/25/569677225.db2.gz JTOJSAKRHABQES-UHFFFAOYSA-N 0 0 454.530 4.900 50 30 JJEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccccc1OCc1ccc(Cl)cc1 ZINC000035170884 569677342 /nfs/dbraw/zinc/67/73/42/569677342.db2.gz XZQZJLQEZNMPAK-SFHVURJKSA-N 0 0 467.978 4.765 50 30 JJEARN CCN1C(=S)N[C@@H](c2ccc(NC(=O)Nc3cccc(C#N)c3)cc2)C(C(=O)OC(C)C)=C1C ZINC000035303762 569679793 /nfs/dbraw/zinc/67/97/93/569679793.db2.gz ZPTIUBFYRCOPLA-QFIPXVFZSA-N 0 0 477.590 4.679 50 30 JJEARN O=C(Nc1cccc([N+](=O)[O-])c1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068575975 569691355 /nfs/dbraw/zinc/69/13/55/569691355.db2.gz LJHWEPFGLFKBEE-MRVPVSSYSA-N 0 0 450.160 4.568 50 30 JJEARN Cc1ccccc1OCc1nc(C#N)c(NC[C@@H](c2ccc(Cl)cc2)N2CCOCC2)o1 ZINC000035671840 569706396 /nfs/dbraw/zinc/70/63/96/569706396.db2.gz WEOXGHBLAXIXOL-NRFANRHFSA-N 0 0 452.942 4.573 50 30 JJEARN Cc1nc(SCC(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)n(C2CCCCC2)c1C ZINC000084051818 569708847 /nfs/dbraw/zinc/70/88/47/569708847.db2.gz WPFDRNVMPKUOJF-QHCPKHFHSA-N 0 0 451.640 4.506 50 30 JJEARN CCOC(=O)c1[nH]c(C)c(CN(Cc2ccccc2Cl)S(=O)(=O)c2cccc(C#N)c2)c1C ZINC000085712929 569715460 /nfs/dbraw/zinc/71/54/60/569715460.db2.gz LTHCIYUFUWLUSP-UHFFFAOYSA-N 0 0 485.993 4.724 50 30 JJEARN C#CCOc1ccc([N+](=O)[O-])c(COC(=O)CC[C@@](C)(C#N)SC(=S)c2ccccc2)c1 ZINC000086037130 569716859 /nfs/dbraw/zinc/71/68/59/569716859.db2.gz IOYDTDXAMFFKOA-QHCPKHFHSA-N 0 0 468.556 4.821 50 30 JJEARN CSc1nc(C)c(C(=O)CSc2nc(C)c(C(=O)Nc3ccccc3)cc2C#N)cc1C#N ZINC000089534605 569718720 /nfs/dbraw/zinc/71/87/20/569718720.db2.gz VUZFKYZTEAIRDL-UHFFFAOYSA-N 0 0 473.583 4.786 50 30 JJEARN CCOc1cc2c(C#N)c(N3CCOCC3)nc3c2c(n1)N[C@@](C)(c1ccc2ccccc2c1)N3 ZINC000089991023 569720773 /nfs/dbraw/zinc/72/07/73/569720773.db2.gz WOXCUUBOQYXJNB-HHHXNRCGSA-N 0 0 466.545 4.600 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000095201987 569721995 /nfs/dbraw/zinc/72/19/95/569721995.db2.gz OUJKTIZUZXADEU-RUZDIDTESA-N 0 0 477.557 4.627 50 30 JJEARN N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@H](C(=O)NC3CCCCC3)[C@@H]2C1 ZINC000035908025 569723607 /nfs/dbraw/zinc/72/36/07/569723607.db2.gz FRYPORHIGFIBRE-DHLKQENFSA-N 0 0 482.550 4.893 50 30 JJEARN COc1ccc(CCN=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000095528656 569725323 /nfs/dbraw/zinc/72/53/23/569725323.db2.gz KOWQGHSYHCXWNJ-XMMPIXPASA-N 0 0 489.597 4.589 50 30 JJEARN COc1ccccc1N1C(=O)C[C@H](SC(=NCCc2ccccc2)Nc2ccccc2)C1=O ZINC000095528651 569725371 /nfs/dbraw/zinc/72/53/71/569725371.db2.gz OFTDYPONDBLSCR-QHCPKHFHSA-N 0 0 459.571 4.580 50 30 JJEARN N#Cc1ccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccccc3F)cc2)cc1 ZINC000095544337 569726859 /nfs/dbraw/zinc/72/68/59/569726859.db2.gz MVOLGJMXQPOPAL-UHFFFAOYSA-N 0 0 485.544 4.544 50 30 JJEARN CCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(C)c(C)c2)n(C)c1=O ZINC000095597837 569727991 /nfs/dbraw/zinc/72/79/91/569727991.db2.gz UEJKKFWZVILICY-UHFFFAOYSA-N 0 0 451.615 4.806 50 30 JJEARN CCCCCCCCN1C(=O)/C(=C/c2c(NCC)nc3ccc(C)cn3c2=O)SC1=S ZINC000095927180 569730479 /nfs/dbraw/zinc/73/04/79/569730479.db2.gz GESLSGOAYNBHTA-JXAWBTAJSA-N 0 0 458.653 4.996 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000096101531 569732687 /nfs/dbraw/zinc/73/26/87/569732687.db2.gz RDNMXZHJEAAJIL-DEOSSOPVSA-N 0 0 473.573 4.858 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2OC)cc1Cl ZINC000096101641 569732724 /nfs/dbraw/zinc/73/27/24/569732724.db2.gz TUKUFCPBAVXAMR-HSZRJFAPSA-N 0 0 495.963 4.612 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1Cl ZINC000096101690 569732766 /nfs/dbraw/zinc/73/27/66/569732766.db2.gz KVMCYYGCPFWBLI-JOCHJYFZSA-N 0 0 465.937 4.604 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000097952424 569747390 /nfs/dbraw/zinc/74/73/90/569747390.db2.gz KNECMBHCBUFVCC-XMMPIXPASA-N 0 0 459.546 4.649 50 30 JJEARN CCCCCCCCCn1c(N=NC(CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000097968819 569748250 /nfs/dbraw/zinc/74/82/50/569748250.db2.gz QOMOICOIXRDUEX-VFCFBJKWSA-N 0 0 452.603 4.790 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccc(C)cc2)cn1-c1ccc(C)cc1)C(=O)c1cccs1 ZINC000036051361 569756469 /nfs/dbraw/zinc/75/64/69/569756469.db2.gz KOAZNCBQURVDCE-UHFFFAOYSA-N 0 0 470.598 5.485 50 30 JJEARN O=C1/C(=C\c2ccc(N3CCOCC3)o2)S/C(=N/c2ccccc2)N1CCc1ccccc1 ZINC000100299010 569756962 /nfs/dbraw/zinc/75/69/62/569756962.db2.gz XACYVCCVUYXUIN-RWKWBVSFSA-N 0 0 459.571 4.963 50 30 JJEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 ZINC000100361224 569758078 /nfs/dbraw/zinc/75/80/78/569758078.db2.gz YHFINHZEAGCZDF-QNZDRRGVSA-N 0 0 471.888 4.958 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)noc1N(CC)CC)Cc1ccccc1F ZINC000036313056 569760683 /nfs/dbraw/zinc/76/06/83/569760683.db2.gz VKZGPHSKTFCOCC-QHCPKHFHSA-N 0 0 467.585 4.893 50 30 JJEARN Cc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)o1 ZINC000100472073 569761719 /nfs/dbraw/zinc/76/17/19/569761719.db2.gz AHVNWLWYRUEBEM-GCOVDLRRSA-N 0 0 465.521 4.811 50 30 JJEARN Cc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)o1 ZINC000100472078 569761810 /nfs/dbraw/zinc/76/18/10/569761810.db2.gz AHVNWLWYRUEBEM-FXABVQRQSA-N 0 0 465.521 4.811 50 30 JJEARN CCCC(=O)C1=C(N2CCN(C3=C(C(=O)CCC)C(=O)CC(C)(C)C3)CC2)CC(C)(C)CC1=O ZINC000100551824 569764273 /nfs/dbraw/zinc/76/42/73/569764273.db2.gz SGNWVOPNQJTQSY-UHFFFAOYSA-N 0 0 470.654 4.629 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000100553971 569764418 /nfs/dbraw/zinc/76/44/18/569764418.db2.gz KFKLRBZMOXBICU-CLOONOSVSA-N 0 0 476.529 4.918 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1 ZINC000100597687 569765401 /nfs/dbraw/zinc/76/54/01/569765401.db2.gz PTYODWNAJUICSJ-NIYFSFCBSA-N 0 0 477.557 4.724 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1 ZINC000100597689 569765446 /nfs/dbraw/zinc/76/54/46/569765446.db2.gz PTYODWNAJUICSJ-AFMDSPMNSA-N 0 0 477.557 4.724 50 30 JJEARN C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036342089 569765514 /nfs/dbraw/zinc/76/55/14/569765514.db2.gz JVUBZHCVJYCPKI-HSZRJFAPSA-N 0 0 451.542 4.640 50 30 JJEARN CC(=O)[C@@H]1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000100709510 569767329 /nfs/dbraw/zinc/76/73/29/569767329.db2.gz RARPHNYDRKDJSN-NGWOITFZSA-N 0 0 456.414 4.776 50 30 JJEARN C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036346036 569768734 /nfs/dbraw/zinc/76/87/34/569768734.db2.gz NCNYSZOSEXVOFE-JOCHJYFZSA-N 0 0 451.542 4.640 50 30 JJEARN COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3ccc(C(C)=O)cc3)cc2)cc1 ZINC000100819617 569770819 /nfs/dbraw/zinc/77/08/19/569770819.db2.gz JOYXAJKTLPAWIA-NXVVXOECSA-N 0 0 450.516 4.507 50 30 JJEARN COc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)cc1 ZINC000100822181 569771390 /nfs/dbraw/zinc/77/13/90/569771390.db2.gz QOKTWKCRRKZGFL-QLYXXIJNSA-N 0 0 497.370 4.828 50 30 JJEARN CCOC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccc(C)cc3C)c3ccccc3C2=O)cc1 ZINC000100822348 569771541 /nfs/dbraw/zinc/77/15/41/569771541.db2.gz VPTAFVUSAGVWGC-FAJYDZGRSA-N 0 0 488.565 4.850 50 30 JJEARN COc1ccccc1N=C1C=C(NS(=O)(=O)c2cc(C)c(C)cc2C)c2ccccc2C1=O ZINC000100822444 569771563 /nfs/dbraw/zinc/77/15/63/569771563.db2.gz XTNRWCIBFPXQOD-SLMZUGIISA-N 0 0 460.555 4.991 50 30 JJEARN C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(CCCCCCC)C1=O ZINC000100854926 569772480 /nfs/dbraw/zinc/77/24/80/569772480.db2.gz LLQGBUWRJJXEEG-NBVRZTHBSA-N 0 0 456.637 4.772 50 30 JJEARN COc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000100865832 569772908 /nfs/dbraw/zinc/77/29/08/569772908.db2.gz GRHRDDLVMYFUJB-SMIHKQSGSA-N 0 0 485.565 4.558 50 30 JJEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1sc2ccccc2c1Cl ZINC000100874507 569773566 /nfs/dbraw/zinc/77/35/66/569773566.db2.gz FBJZMDJQFKYYEL-XDOYNYLZSA-N 0 0 463.005 4.902 50 30 JJEARN COc1cc(/C=N/c2ccc(NC(C)=O)cc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100889462 569774333 /nfs/dbraw/zinc/77/43/33/569774333.db2.gz ODSWTNMJWWSJEX-JFLMPSFJSA-N 0 0 478.501 4.649 50 30 JJEARN O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)c1c(=O)[nH]c(SCc3ccccc3Cl)nc1N2 ZINC000100888181 569774419 /nfs/dbraw/zinc/77/44/19/569774419.db2.gz SNNBUENHCGBOGM-LJQANCHMSA-N 0 0 465.962 4.986 50 30 JJEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 ZINC000100914887 569775553 /nfs/dbraw/zinc/77/55/53/569775553.db2.gz COVIEYRRXPUUBC-HKBOAZHASA-N 0 0 498.457 4.703 50 30 JJEARN O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1 ZINC000100946548 569777435 /nfs/dbraw/zinc/77/74/35/569777435.db2.gz SOZCRPSVLBSTBY-DCBAJMHUSA-N 0 0 495.507 4.854 50 30 JJEARN O=C1c2ccccc2C(NS(=O)(=O)c2ccc(Br)cc2)=CC1=Nc1ccccc1 ZINC000101081071 569781813 /nfs/dbraw/zinc/78/18/13/569781813.db2.gz XMLSJRPAMCZRMD-QQTULTPQSA-N 0 0 467.344 4.819 50 30 JJEARN COc1ccc([C@H]2c3c(=N)n(Cc4ccccc4)cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000101118219 569783540 /nfs/dbraw/zinc/78/35/40/569783540.db2.gz RXGDXVPHNXZPIM-HSZRJFAPSA-N 0 0 471.557 4.596 50 30 JJEARN CCCN1c2nc3c(C)cccn3c(=O)c2C=C(C(=O)OCC)/C1=C/C(=O)c1cc(C)cc(C)c1 ZINC000101135378 569784134 /nfs/dbraw/zinc/78/41/34/569784134.db2.gz FFTDXCUXDSTISM-KQWNVCNZSA-N 0 0 471.557 4.563 50 30 JJEARN CCCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1OC ZINC000101140824 569784246 /nfs/dbraw/zinc/78/42/46/569784246.db2.gz PPDADJLILKAYHX-UHFFFAOYSA-N 0 0 457.530 4.688 50 30 JJEARN CCc1nc(CC#N)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1cccc(C)c1 ZINC000037398922 569787516 /nfs/dbraw/zinc/78/75/16/569787516.db2.gz HLBHCBDRFRZNKN-UHFFFAOYSA-N 0 0 474.008 4.620 50 30 JJEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1cc(Br)ccc1OC ZINC000101284432 569789124 /nfs/dbraw/zinc/78/91/24/569789124.db2.gz QZYMINJMRBWDHB-IBGZPJMESA-N 0 0 478.391 4.637 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000101313353 569791958 /nfs/dbraw/zinc/79/19/58/569791958.db2.gz NZWYCLBDCLDEHQ-AYWGPLOBSA-N 0 0 477.948 4.613 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101313365 569792111 /nfs/dbraw/zinc/79/21/11/569792111.db2.gz IVMSZPPCGGXXKL-ZHHPLPSFSA-N 0 0 460.917 4.922 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101313581 569792250 /nfs/dbraw/zinc/79/22/50/569792250.db2.gz WUAXQBDYWMFPIY-IUKMQXEJSA-N 0 0 470.525 4.667 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2[C@H]1c1ccccc1F ZINC000101384916 569795475 /nfs/dbraw/zinc/79/54/75/569795475.db2.gz JCLVKCOOBIQDPN-DEOSSOPVSA-N 0 0 477.561 4.836 50 30 JJEARN C=CCNC(=O)c1csc(COc2ccc3c(c2)[C@@H](c2ccc(C)cc2)N(C(=O)C2CC2)CC3)n1 ZINC000037603965 569798208 /nfs/dbraw/zinc/79/82/08/569798208.db2.gz OEXOSXGQAHJDCL-AREMUKBSSA-N 0 0 487.625 4.830 50 30 JJEARN CCCCOc1ccccc1[C@@H]1C(C(=O)O[C@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 ZINC000102009592 569808936 /nfs/dbraw/zinc/80/89/36/569808936.db2.gz VVGKVIVMULHCIP-JXLUEJIVSA-N 0 0 483.605 4.820 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)CC)N2[C@@H]1c1ccc(C(C)C)cc1 ZINC000102258214 569811541 /nfs/dbraw/zinc/81/15/41/569811541.db2.gz REPFTVGIQAVCJL-HSZRJFAPSA-N 0 0 453.608 4.983 50 30 JJEARN COc1cccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3cc(Cl)ccc3C)CC2)c1 ZINC000102633016 569814668 /nfs/dbraw/zinc/81/46/68/569814668.db2.gz XHOWWTPNJSAWOG-UHFFFAOYSA-N 0 0 493.007 4.955 50 30 JJEARN O=C1C(=CNCCc2c[nH]c3ccccc23)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000102874934 569826449 /nfs/dbraw/zinc/82/64/49/569826449.db2.gz ZRXOMABEDWDRJR-AQDQEMTMSA-N 0 0 455.465 4.972 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccco3)N2[C@H]1c1cc(C)ccc1C ZINC000102916457 569826759 /nfs/dbraw/zinc/82/67/59/569826759.db2.gz NUMVPUXWNZYGQY-DEOSSOPVSA-N 0 0 477.586 4.907 50 30 JJEARN CCCCCCCCC(=O)N1CCC[C@H]1C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1 ZINC000102995992 569830990 /nfs/dbraw/zinc/83/09/90/569830990.db2.gz IXZDOBSGPLWFKW-FQEVSTJZSA-N 0 0 457.644 4.951 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c(C)c1 ZINC000103129444 569833148 /nfs/dbraw/zinc/83/31/48/569833148.db2.gz JLOHTDKXYYBMLN-SBXHHDGASA-N 0 0 457.530 4.586 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000103143782 569833354 /nfs/dbraw/zinc/83/33/54/569833354.db2.gz XOHMCWZCROQOKQ-MOBKVPTQSA-N 0 0 457.954 4.895 50 30 JJEARN N#Cc1c2c(sc1N1C(=O)C[C@H](Sc3ccc(N)cc3)C1=O)C[C@@H](c1ccccc1)CC2 ZINC000103716212 569837326 /nfs/dbraw/zinc/83/73/26/569837326.db2.gz GFQDEZXFVGTVAX-AOMKIAJQSA-N 0 0 459.596 4.899 50 30 JJEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(O)cc2)cc1 ZINC000044859145 569839582 /nfs/dbraw/zinc/83/95/82/569839582.db2.gz QTTBKYNHBKQDBR-XMMPIXPASA-N 0 0 472.545 4.898 50 30 JJEARN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000103990946 569839734 /nfs/dbraw/zinc/83/97/34/569839734.db2.gz QXNXFKCPYBKJRF-XCSSDTEYSA-N 0 0 469.537 4.683 50 30 JJEARN CCOc1ccccc1NC(=NC(=O)c1ccc(OCC)c(OCC)c1)NCc1ccncc1 ZINC000045939758 569840368 /nfs/dbraw/zinc/84/03/68/569840368.db2.gz DUPIJBFMXBEIAX-UHFFFAOYSA-N 0 0 462.550 4.676 50 30 JJEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)Cc2ccccc2)cc1 ZINC000104095048 569840784 /nfs/dbraw/zinc/84/07/84/569840784.db2.gz XZXQBDGULNMYPG-QFIPXVFZSA-N 0 0 491.503 4.567 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000104114017 569841008 /nfs/dbraw/zinc/84/10/08/569841008.db2.gz CRNAKXPEWMFMQQ-ZHHPLPSFSA-N 0 0 463.917 4.979 50 30 JJEARN Cc1c(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2F)c(=O)n(-c2ccccc2)n1C ZINC000104169558 569842341 /nfs/dbraw/zinc/84/23/41/569842341.db2.gz SSDVMYDPOXSJSP-KQAPWQHSSA-N 0 0 497.526 4.558 50 30 JJEARN COc1cccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3cccc(C)c3C)CC2)c1 ZINC000046021767 569842442 /nfs/dbraw/zinc/84/24/42/569842442.db2.gz MSPSWQJLSHVGQI-UHFFFAOYSA-N 0 0 472.589 4.610 50 30 JJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000104218926 569843247 /nfs/dbraw/zinc/84/32/47/569843247.db2.gz ZIXYYUQYZIEQAA-NXLSWJSLSA-N 0 0 451.563 4.660 50 30 JJEARN CC[C@@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 ZINC000049625222 569849756 /nfs/dbraw/zinc/84/97/56/569849756.db2.gz FWWGAEHCRFPKBR-DOZDWOLESA-N 0 0 469.589 4.619 50 30 JJEARN C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000105012010 569850851 /nfs/dbraw/zinc/85/08/51/569850851.db2.gz VBYRAIUWCBGBRF-VPUSJEBWSA-N 0 0 491.632 4.826 50 30 JJEARN N#CN=C(Nc1ccccc1Cl)S[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000113481512 569861850 /nfs/dbraw/zinc/86/18/50/569861850.db2.gz ZSRHFKKSQHCSLW-OAHLLOKOSA-N 0 0 453.738 4.961 50 30 JJEARN C=CCC[C@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000169677329 569868630 /nfs/dbraw/zinc/86/86/30/569868630.db2.gz KAJHCCPNMSSLLJ-UPVQGACJSA-N 0 0 468.663 4.685 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@@H](O)Cc1ccccc1 ZINC000169679228 569869502 /nfs/dbraw/zinc/86/95/02/569869502.db2.gz OIZHXNLGSUXXDG-IGKIAQTJSA-N 0 0 490.669 4.653 50 30 JJEARN C=C1C[C@H]2CC[C@]1(C)[C@H](OCOCC[Si](C)(C)C)[C@@]2(O)C[S@@](=O)(=NC)c1ccccc1 ZINC000216528024 569879100 /nfs/dbraw/zinc/87/91/00/569879100.db2.gz VSOAAWNKGYPJQR-SRTMSESJSA-N 0 0 465.732 4.948 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc1 ZINC000217675869 569880994 /nfs/dbraw/zinc/88/09/94/569880994.db2.gz JOQIYYGSSZJDJD-PAEMTNLTSA-N 0 0 466.445 4.859 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccc(OC)cc5c3=O)CC(=O)O4)C2=O)cc1 ZINC000217693116 569881077 /nfs/dbraw/zinc/88/10/77/569881077.db2.gz AWVHHTYYWOKNCS-BGMKMGARSA-N 0 0 496.471 4.867 50 30 JJEARN COc1ccc2c(c1)cc([C@@H]1CC(=O)Oc3ccc4c(c31)OC(=C(C)C)C4=O)c(=O)n2CC(C)C ZINC000217771474 569881491 /nfs/dbraw/zinc/88/14/91/569881491.db2.gz BZNBNPCADSGRPS-IBGZPJMESA-N 0 0 473.525 4.976 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCCO5)CC(=O)O4)C2=O)cc1 ZINC000217845372 569881868 /nfs/dbraw/zinc/88/18/68/569881868.db2.gz AWXYTONUXGDEES-PAEMTNLTSA-N 0 0 456.450 4.524 50 30 JJEARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)cc1 ZINC000217978046 569882261 /nfs/dbraw/zinc/88/22/61/569882261.db2.gz STLMBDVGZHDIRL-CVHFWEDTSA-N 0 0 458.466 4.770 50 30 JJEARN CSCC[C@H](c1nnc2ccccn21)N1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N ZINC000218361421 569883284 /nfs/dbraw/zinc/88/32/84/569883284.db2.gz VAOWZRVSKAIFIR-QGZVFWFLSA-N 0 0 497.049 4.513 50 30 JJEARN COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N ZINC000218545241 569883408 /nfs/dbraw/zinc/88/34/08/569883408.db2.gz DBJNLQYVFHDVLQ-NRFANRHFSA-N 0 0 456.571 4.890 50 30 JJEARN C[C@H](c1nc2ccccc2[nH]1)N1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N ZINC000218471147 569883414 /nfs/dbraw/zinc/88/34/14/569883414.db2.gz PEECNOLZXHVMGW-GFCCVEGCSA-N 0 0 480.391 4.722 50 30 JJEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1cccc2ccccc21 ZINC000221572100 569883768 /nfs/dbraw/zinc/88/37/68/569883768.db2.gz GXIZBLKOFGGQGM-ZKMPZPQNSA-N 0 0 480.520 4.837 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccn1)[C@H]2[C@@H]1CC=CCC1 ZINC000226619999 570038147 /nfs/dbraw/zinc/03/81/47/570038147.db2.gz IJYMGSNQNFMACU-NGOKVRLYSA-N 0 0 470.617 4.998 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 ZINC000229926632 570042353 /nfs/dbraw/zinc/04/23/53/570042353.db2.gz ULAUXFIDTWGAGN-RQBNJVACSA-N 0 0 479.598 4.841 50 30 JJEARN C=CCC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)Cc1ccco1 ZINC000230111569 570045040 /nfs/dbraw/zinc/04/50/40/570045040.db2.gz CXZBPNSGWJQAAN-BKMJKUGQSA-N 0 0 494.657 4.984 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(N(C)C)cc1 ZINC000239125130 570048942 /nfs/dbraw/zinc/04/89/42/570048942.db2.gz JYTJWOBTQSDMAD-WSNNEZGNSA-N 0 0 494.632 4.632 50 30 JJEARN Cc1ccc(S(=O)(=O)/N=C2\C=C(ON=C3C=C(C(C)C)C(=O)C=C3C)C(=O)c3ccccc32)cc1 ZINC000245263519 570060880 /nfs/dbraw/zinc/06/08/80/570060880.db2.gz ALDCOTSWUZTOHA-YQKACIEPSA-N 0 0 488.565 4.737 50 30 JJEARN CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H]1CC[C@H](NC(=O)c2ccc(OC)cc2)CC1 ZINC000245328392 570065689 /nfs/dbraw/zinc/06/56/89/570065689.db2.gz ODZMEBXPDPGIGD-GNKBHMEESA-N 0 0 499.696 4.984 50 30 JJEARN COC(=O)[C@@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1 ZINC000247859047 570070195 /nfs/dbraw/zinc/07/01/95/570070195.db2.gz VOTTZFITOVUVPP-BCCVMWATSA-N 0 0 479.492 4.528 50 30 JJEARN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(OCC)cc3)N(CC)C2=O)cc1OC ZINC000252589177 570083809 /nfs/dbraw/zinc/08/38/09/570083809.db2.gz AHYUYEPEBORGFJ-JXJWTFEASA-N 0 0 484.574 4.660 50 30 JJEARN Ic1ccc(C=Nn2c(SCc3ccccc3)nnc2-c2cccnc2)o1 ZINC000252591759 570084072 /nfs/dbraw/zinc/08/40/72/570084072.db2.gz BBWDPTJWBLDZJD-UHFFFAOYSA-N 0 0 487.326 4.712 50 30 JJEARN COCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)SC1=Nc1ccccc1 ZINC000252592723 570084124 /nfs/dbraw/zinc/08/41/24/570084124.db2.gz BFRHBTLZVUBPJK-ZYITZIQLSA-N 0 0 467.591 4.554 50 30 JJEARN COC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(OC)cc3)N(CC(C)C)C2=O)cc1OC ZINC000252595069 570084423 /nfs/dbraw/zinc/08/44/23/570084423.db2.gz BYIQCUXYCRDBOZ-YRXXGERJSA-N 0 0 484.574 4.516 50 30 JJEARN CCN1c2cc(C3=NNC(=O)CC3)ccc2/C(=C/NN=C(C)c2ccc(-c3ccccc3)cc2)C1=O ZINC000252606115 570085545 /nfs/dbraw/zinc/08/55/45/570085545.db2.gz GPPZQZQWOJJMGH-HWSWJTIKSA-N 0 0 477.568 4.689 50 30 JJEARN CCN1C(=O)C[C@H](C(=O)Nc2ccccc2OC)SC1=Nc1cccc(C(F)(F)F)c1 ZINC000252608812 570085872 /nfs/dbraw/zinc/08/58/72/570085872.db2.gz HNKHDIJIUZSFCJ-QGZVFWFLSA-N 0 0 451.470 4.694 50 30 JJEARN Cc1cccc(Cn2cc(CN=Nc3nc(N4CCCC4)nc(N4CCCC4)n3)c3ccccc32)c1 ZINC000252611574 570086128 /nfs/dbraw/zinc/08/61/28/570086128.db2.gz ILEBHVNGCXLNKY-UHFFFAOYSA-N 0 0 480.620 4.829 50 30 JJEARN COc1ccc(N=C2S/C(=C\c3cc(OC)c(OC)cc3Br)C(=O)N2C)cc1 ZINC000252615126 570086504 /nfs/dbraw/zinc/08/65/04/570086504.db2.gz JPFGVAQGINBQSG-CMVSNXJPSA-N 0 0 463.353 4.709 50 30 JJEARN COc1ccc(C=NNS(=O)(=O)c2ccccc2)cc1OCc1ccc(Cl)cc1Cl ZINC000252617157 570086759 /nfs/dbraw/zinc/08/67/59/570086759.db2.gz KNHMNZHUZQTGAS-UHFFFAOYSA-N 0 0 465.358 4.893 50 30 JJEARN Cc1ccccc1Nc1nc(N=NCc2ccc3c(c2)OCO3)nc(Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000252620442 570087166 /nfs/dbraw/zinc/08/71/66/570087166.db2.gz MEHMZSFOPFPFJA-UHFFFAOYSA-N 0 0 484.476 4.750 50 30 JJEARN Cc1cc(C)n(-c2nc(N=NCc3ccc(C)o3)nc(Nc3ccc(Br)cc3)n2)n1 ZINC000252621885 570087447 /nfs/dbraw/zinc/08/74/47/570087447.db2.gz NJEFRSNVXJLJGJ-UHFFFAOYSA-N 0 0 467.331 4.528 50 30 JJEARN COc1c(Cl)cc(Cl)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000252626678 570088551 /nfs/dbraw/zinc/08/85/51/570088551.db2.gz RDLGYCJUBRNWEH-UHFFFAOYSA-N 0 0 464.401 4.614 50 30 JJEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3cc(Cl)c(O)c(OCC)c3)C(=O)N2C)cc1 ZINC000252626938 570088563 /nfs/dbraw/zinc/08/85/63/570088563.db2.gz 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ZINC000102374175 130124060 /nfs/dbraw/zinc/12/40/60/130124060.db2.gz GHSZROCWFZODJL-ZHHPLPSFSA-N 0 0 479.964 4.836 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102432386 130130220 /nfs/dbraw/zinc/13/02/20/130130220.db2.gz ASIWCHLKGXAQAV-NHFXJNLRSA-N 0 0 464.345 4.769 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102492617 130147253 /nfs/dbraw/zinc/14/72/53/130147253.db2.gz IHARPKSRIJMCQR-MOBKVPTQSA-N 0 0 494.569 4.802 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102493994 130148706 /nfs/dbraw/zinc/14/87/06/130148706.db2.gz OIICJZKHDXMTMC-BFLOGMOSSA-N 0 0 468.553 4.698 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)nc1C ZINC000102505285 130159597 /nfs/dbraw/zinc/15/95/97/130159597.db2.gz VGGKOWXNDKBVNG-LFVOPCPISA-N 0 0 462.527 4.563 50 30 JJEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102510873 130164871 /nfs/dbraw/zinc/16/48/71/130164871.db2.gz MQXVEOQTLOVZBZ-HOGKFDNTSA-N 0 0 472.522 4.940 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000102514385 130167590 /nfs/dbraw/zinc/16/75/90/130167590.db2.gz HRBHLIJLIAYKEB-ZLYDLHQSSA-N 0 0 499.563 4.657 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102516861 130170021 /nfs/dbraw/zinc/17/00/21/130170021.db2.gz KTOQKVFXMNJCGO-AYWGPLOBSA-N 0 0 479.964 4.837 50 30 JJEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(C)cc3)oc21 ZINC000102523442 130175632 /nfs/dbraw/zinc/17/56/32/130175632.db2.gz HHMUXOMMWZCQHL-ZHHPLPSFSA-N 0 0 454.482 4.767 50 30 JJEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)c1C ZINC000102543625 130199840 /nfs/dbraw/zinc/19/98/40/130199840.db2.gz YJDCMDDSTRZPCB-ZZIWUOEGSA-N 0 0 487.556 4.558 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1F ZINC000102557852 130206912 /nfs/dbraw/zinc/20/69/12/130206912.db2.gz UCECTPQPSJGOAW-LDLFBNOTSA-N 0 0 469.553 4.705 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1OC(C)C ZINC000102558182 130207320 /nfs/dbraw/zinc/20/73/20/130207320.db2.gz SLVBSYBTZLOGHB-DQXHVOOISA-N 0 0 495.616 4.963 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000102563120 130210857 /nfs/dbraw/zinc/21/08/57/130210857.db2.gz MXTJUMZCUZDGIB-AYWGPLOBSA-N 0 0 461.901 4.733 50 30 JJEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102574853 130215234 /nfs/dbraw/zinc/21/52/34/130215234.db2.gz KWKVYHGZLWFVSE-JBCNATCCSA-N 0 0 476.554 4.838 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000102645982 130229671 /nfs/dbraw/zinc/22/96/71/130229671.db2.gz JZOLGWIMIHCPKK-OTQMSCLFSA-N 0 0 484.508 4.583 50 30 JJEARN CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccc(Cl)cc1)CC2 ZINC000102727149 130271715 /nfs/dbraw/zinc/27/17/15/130271715.db2.gz OWGCARWTIKAZAM-OBGWFSINSA-N 0 0 459.933 4.904 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000102735165 130279756 /nfs/dbraw/zinc/27/97/56/130279756.db2.gz CPBJEEVCZKVDDL-CIKQMSCWSA-N 0 0 470.481 4.540 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000102735249 130279785 /nfs/dbraw/zinc/27/97/85/130279785.db2.gz NRMQHOGQBHVZPJ-RPUIFAKWSA-N 0 0 470.481 4.540 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000102736958 130281026 /nfs/dbraw/zinc/28/10/26/130281026.db2.gz YSFDPQXHCHHDSC-OTQMSCLFSA-N 0 0 484.508 4.583 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000102736954 130281092 /nfs/dbraw/zinc/28/10/92/130281092.db2.gz YSFDPQXHCHHDSC-NEMSTITPSA-N 0 0 484.508 4.583 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102771190 130296104 /nfs/dbraw/zinc/29/61/04/130296104.db2.gz LQSYHLIDDKKMIS-JLPDLQRYSA-N 0 0 482.580 4.740 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102771195 130296122 /nfs/dbraw/zinc/29/61/22/130296122.db2.gz LQSYHLIDDKKMIS-KXDYMIPJSA-N 0 0 482.580 4.740 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102862393 130334550 /nfs/dbraw/zinc/33/45/50/130334550.db2.gz OZQRCFCPYYFNPG-NPJIAGGLSA-N 0 0 472.541 4.891 50 30 JJEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102882796 130362213 /nfs/dbraw/zinc/36/22/13/130362213.db2.gz SSQMDHCJKLABEX-CIKQMSCWSA-N 0 0 459.498 4.624 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102886268 130367463 /nfs/dbraw/zinc/36/74/63/130367463.db2.gz PUNATKNTOKWNCV-CJJGVWJISA-N 0 0 485.536 4.521 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102886270 130367583 /nfs/dbraw/zinc/36/75/83/130367583.db2.gz PUNATKNTOKWNCV-CZNAVJSXSA-N 0 0 485.536 4.521 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000102888001 130369257 /nfs/dbraw/zinc/36/92/57/130369257.db2.gz PTRWXMZJHVNNII-NPJIAGGLSA-N 0 0 488.540 4.508 50 30 JJEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000103027580 130460541 /nfs/dbraw/zinc/46/05/41/130460541.db2.gz FZEQXOVUSCGIDA-ANNHOSHMSA-N 0 0 471.919 4.725 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000103143830 130607498 /nfs/dbraw/zinc/60/74/98/130607498.db2.gz KFKWUXAIILSWBO-ZHHPLPSFSA-N 0 0 482.533 4.540 50 30 JJEARN C#CCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(I)cc2)C1=O ZINC000012342696 518265059 /nfs/dbraw/zinc/26/50/59/518265059.db2.gz CUVSRWWNKFTMJK-LDADJPATSA-N 0 0 475.307 4.540 50 30 JJEARN C#CCOc1c(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc(Br)cc1OC ZINC000033349531 518315805 /nfs/dbraw/zinc/31/58/05/518315805.db2.gz WGPBCRZSWIRFGQ-WQRHYEAKSA-N 0 0 458.333 4.706 50 30 JJEARN CC(=O)c1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1 ZINC000020575838 518343478 /nfs/dbraw/zinc/34/34/78/518343478.db2.gz AMUAVYSCOHIBAO-NDENLUEZSA-N 0 0 456.520 4.576 50 30 JJEARN CC(=O)c1ccc(N2CCN(C(Nc3ccc(C(=O)[O-])cc3)=[NH+]Cc3ccc(C)cc3)CC2)cc1 ZINC000021046327 518347407 /nfs/dbraw/zinc/34/74/07/518347407.db2.gz FUDCTMNUHXROFR-UHFFFAOYSA-N 0 0 470.573 4.686 50 30 JJEARN C#Cc1cccc(NC(=O)CCC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)c1 ZINC000014240267 518361142 /nfs/dbraw/zinc/36/11/42/518361142.db2.gz AWVUQHWCFUCIHC-AREMUKBSSA-N 0 0 451.526 4.773 50 30 JJEARN C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000022569703 518451839 /nfs/dbraw/zinc/45/18/39/518451839.db2.gz KEGUQSYPBYABOG-QFEZKATASA-N 0 0 462.358 4.948 50 30 JJEARN C=C(Cl)CSc1nnc(CCNC(=O)/C=C/c2cccc(F)c2)n1-c1ccc(F)cc1 ZINC000012162927 518651109 /nfs/dbraw/zinc/65/11/09/518651109.db2.gz IYVZFJAZPLWKNM-BJMVGYQFSA-N 0 0 460.937 4.762 50 30 JJEARN C=CCC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302446 518715377 /nfs/dbraw/zinc/71/53/77/518715377.db2.gz PYLUQSILEVSFPS-HSZRJFAPSA-N 0 0 465.594 4.757 50 30 JJEARN C=CCCn1c(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)[C@H](C)C2)cc2ccoc21 ZINC000035844092 518727906 /nfs/dbraw/zinc/72/79/06/518727906.db2.gz JACSDPWTFUKCLP-MRXNPFEDSA-N 0 0 459.468 4.816 50 30 JJEARN C=CCN(C(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C)c1ccccc1 ZINC000009681862 518742386 /nfs/dbraw/zinc/74/23/86/518742386.db2.gz YFFMNVGQJRQDNX-UHFFFAOYSA-N 0 0 464.525 4.719 50 30 JJEARN C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)o1)C(=O)c1ccc(F)cc1 ZINC000035809044 518744397 /nfs/dbraw/zinc/74/43/97/518744397.db2.gz DFYPCIBJMWKQCX-UHFFFAOYSA-N 0 0 494.563 4.644 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@H](O)Cc1ccccc1 ZINC000036309174 518748624 /nfs/dbraw/zinc/74/86/24/518748624.db2.gz MDDWEBNJAMAIBC-SQHAQQRYSA-N 0 0 490.669 4.653 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)c1ccco1 ZINC000036119259 518748916 /nfs/dbraw/zinc/74/89/16/518748916.db2.gz RBMOVAVILVIAPX-NRFANRHFSA-N 0 0 464.587 4.791 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)CC(C)C ZINC000036116034 518749360 /nfs/dbraw/zinc/74/93/60/518749360.db2.gz GOBFXHGZLRMBGT-NRFANRHFSA-N 0 0 461.027 4.967 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)CC(C)C ZINC000036119276 518749441 /nfs/dbraw/zinc/74/94/41/518749441.db2.gz MXEIZJFPXQGGLY-QFIPXVFZSA-N 0 0 454.636 4.930 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](O)CC ZINC000036309260 518749625 /nfs/dbraw/zinc/74/96/25/518749625.db2.gz PXHGVYUAWJOPQH-QPPBQGQZSA-N 0 0 456.652 4.635 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)c1cccc(F)c1 ZINC000036121806 518750911 /nfs/dbraw/zinc/75/09/11/518750911.db2.gz 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C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1C1CC1)C(=O)CC(C)C ZINC000036040463 518791921 /nfs/dbraw/zinc/79/19/21/518791921.db2.gz RHVKBKSONXGMKY-UHFFFAOYSA-N 0 0 483.556 4.771 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C(=O)c1ccc(C)cc1 ZINC000036039680 518793285 /nfs/dbraw/zinc/79/32/85/518793285.db2.gz SLQSUESJCTZDOU-UHFFFAOYSA-N 0 0 479.646 4.958 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C(=O)c1ccccc1C ZINC000036039685 518793624 /nfs/dbraw/zinc/79/36/24/518793624.db2.gz WGCMCQONPPCVCR-UHFFFAOYSA-N 0 0 479.646 4.958 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C)C(=O)c1ccccc1C ZINC000036030173 518793768 /nfs/dbraw/zinc/79/37/68/518793768.db2.gz VXTNVLFZTWEJQC-UHFFFAOYSA-N 0 0 465.619 4.650 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C(=O)Cc1ccccc1 ZINC000036039684 518793981 /nfs/dbraw/zinc/79/39/81/518793981.db2.gz VOVKVQIYCJMGKK-UHFFFAOYSA-N 0 0 479.646 4.579 50 30 JJEARN 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CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009359662 521481204 /nfs/dbraw/zinc/48/12/04/521481204.db2.gz AVRZABPOTXQSMB-HSZRJFAPSA-N 0 0 457.482 4.655 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009087247 521483032 /nfs/dbraw/zinc/48/30/32/521483032.db2.gz XQDNMEHYSULMPG-DEOSSOPVSA-N 0 0 487.508 4.663 50 30 JJEARN CCN1C(=O)/C(=C/c2ccc(N3CCCC3)c(F)c2)S/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000013881374 521511235 /nfs/dbraw/zinc/51/12/35/521511235.db2.gz PIYBJPUOMKOFNU-ULVCWHGLSA-N 0 0 480.609 4.886 50 30 JJEARN CCOc1ccccc1NC(=NC(=O)c1ccccc1Br)NCc1c(C)nn(C)c1C ZINC000032972601 521514757 /nfs/dbraw/zinc/51/47/57/521514757.db2.gz KHSOSEKIRQCAAQ-UHFFFAOYSA-N 0 0 484.398 4.596 50 30 JJEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000012412089 521520687 /nfs/dbraw/zinc/52/06/87/521520687.db2.gz ALKALVYUDHBSNA-XZHXWOGCSA-N 0 0 453.898 4.835 50 30 JJEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc(F)c1 ZINC000008653712 521520775 /nfs/dbraw/zinc/52/07/75/521520775.db2.gz LRYMZIQDOPTQCD-JJXNMMKVSA-N 0 0 450.333 4.568 50 30 JJEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(OC)cc1 ZINC000008846373 521523426 /nfs/dbraw/zinc/52/34/26/521523426.db2.gz LZNPYQVEKMGYBN-YIGGXCJMSA-N 0 0 483.924 4.843 50 30 JJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccccc1C(F)(F)F ZINC000016247957 521529792 /nfs/dbraw/zinc/52/97/92/521529792.db2.gz NCGXPUUOKPTHJK-HOPLIYESSA-N 0 0 479.480 4.611 50 30 JJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc(F)c1 ZINC000009850484 521532853 /nfs/dbraw/zinc/53/28/53/521532853.db2.gz JVODNEKNDNLDPH-JJXNMMKVSA-N 0 0 450.333 4.568 50 30 JJEARN CCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 ZINC000006197166 521580163 /nfs/dbraw/zinc/58/01/63/521580163.db2.gz NWTIWPCEHCIRAH-WXTAPIANSA-N 0 0 477.557 4.637 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc(Br)cc2)c(C)n1 ZINC000032972804 521650551 /nfs/dbraw/zinc/65/05/51/521650551.db2.gz KUZFENZIGXRSQR-UHFFFAOYSA-N 0 0 497.441 4.828 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2cccc(C)c2)Nc2cc(Cl)ccc2OC)c(C)n1 ZINC000032972835 521650897 /nfs/dbraw/zinc/65/08/97/521650897.db2.gz WXWGLVXJWKLUDX-UHFFFAOYSA-N 0 0 453.974 4.970 50 30 JJEARN CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)c3sc(-c4ccccc4)cc3C)nc2c1 ZINC000015225452 521691056 /nfs/dbraw/zinc/69/10/56/521691056.db2.gz MCZOETQYSMTNRT-QGOAFFKASA-N 0 0 453.541 4.615 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000002927554 521709651 /nfs/dbraw/zinc/70/96/51/521709651.db2.gz NCIOZBGAZJHFET-JOCHJYFZSA-N 0 0 459.608 4.604 50 30 JJEARN COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCC#N ZINC000025424810 521937084 /nfs/dbraw/zinc/93/70/84/521937084.db2.gz FYOADRFIBGRLGR-FLUIGGAXSA-N 0 0 482.842 4.853 50 30 JJEARN COc1cc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1OC(C)C ZINC000004092429 521951868 /nfs/dbraw/zinc/95/18/68/521951868.db2.gz BGGMNUIRMGEYPK-OQNHBUHUSA-N 0 0 467.591 4.553 50 30 JJEARN COc1cc(/C=C2\Oc3c(ccc(OC(=O)c4ccccc4F)c3C)C2=O)cc(OC)c1OC ZINC000011866186 521969715 /nfs/dbraw/zinc/96/97/15/521969715.db2.gz FLUKADNYKOIDMR-JAIQZWGSSA-N 0 0 464.445 4.995 50 30 biogenic JJEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000002585001 521990148 /nfs/dbraw/zinc/99/01/48/521990148.db2.gz KFPWNVVOCZIKEC-DHRITJCHSA-N 0 0 493.368 4.842 50 30 JJEARN COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000016249085 521998300 /nfs/dbraw/zinc/99/83/00/521998300.db2.gz OOOFREPIXYVONE-JVWAILMASA-N 0 0 472.501 4.731 50 30 JJEARN COc1cc(C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000010911888 522171378 /nfs/dbraw/zinc/17/13/78/522171378.db2.gz HKIHZHYAUJSKSD-QKFKETGDSA-N 0 0 489.912 4.649 50 30 JJEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C\c1cn(-c3ccccc3)nc1-c1ccc3c(c1)OCCO3)O2 ZINC000039983478 522182626 /nfs/dbraw/zinc/18/26/26/522182626.db2.gz ZUZKGNFXPJPNAO-MFKUBSTISA-N 0 0 480.476 4.713 50 30 JJEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br ZINC000000716977 522236137 /nfs/dbraw/zinc/23/61/37/522236137.db2.gz SDIXCMQCDFABQU-GTJPDFRWSA-N 0 0 478.383 4.776 50 30 JJEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@H]2c2ccccc2)nc1C ZINC000016733635 522421088 /nfs/dbraw/zinc/42/10/88/522421088.db2.gz QGHBRTQFMFCFBG-LJQANCHMSA-N 0 0 462.527 4.638 50 30 JJEARN COc1cc(OC)c(NC=C2C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1Cl ZINC000020575656 522795713 /nfs/dbraw/zinc/79/57/13/522795713.db2.gz BTRGMCSYLJERAU-NDENLUEZSA-N 0 0 490.990 4.905 50 30 JJEARN COc1cc(OC)c([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1OC ZINC000009347969 522832314 /nfs/dbraw/zinc/83/23/14/522832314.db2.gz UVKNGJFYEPCNQC-HSZRJFAPSA-N 0 0 478.574 4.618 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000013882288 522880951 /nfs/dbraw/zinc/88/09/51/522880951.db2.gz RMQLOZWPORAHMC-DEOSSOPVSA-N 0 0 462.502 4.623 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Br)cc1 ZINC000019867114 522883383 /nfs/dbraw/zinc/88/33/83/522883383.db2.gz VRJAHTKDAAZNJA-VGOFRKELSA-N 0 0 452.348 4.984 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1coc2ccccc2c1=O ZINC000001077189 522883767 /nfs/dbraw/zinc/88/37/67/522883767.db2.gz UUZBQRVBMPCNQV-OYLFLEFRSA-N 0 0 475.928 4.981 50 30 JJEARN COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000000976572 522916643 /nfs/dbraw/zinc/91/66/43/522916643.db2.gz YJPKJOHADQXJQM-XMMPIXPASA-N 0 0 462.546 4.627 50 30 JJEARN CC[C@H](Sc1cc(C)c2cc(S(=O)(=O)N3CCCC3)ccc2n1)C(=O)Nc1cccc(C#N)c1 ZINC000033087639 522919295 /nfs/dbraw/zinc/91/92/95/522919295.db2.gz JWLJVVNJJIBJNS-QHCPKHFHSA-N 0 0 494.642 4.709 50 30 JJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2OC(C)C)cc(OC)c1OC ZINC000013568590 522920885 /nfs/dbraw/zinc/92/08/85/522920885.db2.gz RLBGIFRQQGSNRV-QFBILLFUSA-N 0 0 465.546 4.504 50 30 JJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)cc(OC)c1OC ZINC000013568620 522921736 /nfs/dbraw/zinc/92/17/36/522921736.db2.gz XUGONZBFCWQZJV-BBRMVZONSA-N 0 0 475.463 4.736 50 30 JJEARN COc1cc([C@@H]2C3C(=O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3nc(C)nn32)cc(OC)c1OC ZINC000013575035 522922203 /nfs/dbraw/zinc/92/22/03/522922203.db2.gz XMDPSZVWYVGIRE-IQMFZBJNSA-N 0 0 480.952 4.681 50 30 JJEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)cc1Br ZINC000009559969 522925048 /nfs/dbraw/zinc/92/50/48/522925048.db2.gz IQWHAOZDRQWJSY-YPMHNXCESA-N 0 0 462.365 4.532 50 30 JJEARN COc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)cc(OC)c1OC ZINC000028053062 522936071 /nfs/dbraw/zinc/93/60/71/522936071.db2.gz NYIGYPGZORYKQX-IQMFZBJNSA-N 0 0 462.502 4.673 50 30 JJEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O ZINC000009312982 522955481 /nfs/dbraw/zinc/95/54/81/522955481.db2.gz RCBKGRHRMFOMOX-LMKMVOKYSA-N 0 0 471.509 4.503 50 30 JJEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c2cc1OC ZINC000044167520 523069270 /nfs/dbraw/zinc/06/92/70/523069270.db2.gz GKSHTWPQSYFWHJ-UHFFFAOYSA-N 0 0 484.478 4.998 50 30 JJEARN COc1ccc(/C(C)=N/OC(=O)c2sc3ccccc3c2Cl)cc1CN1CCOCC1 ZINC000019834550 523363523 /nfs/dbraw/zinc/36/35/23/523363523.db2.gz ZNMSXNPXZZDHRU-MFKUBSTISA-N 0 0 458.967 4.977 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[N@H+](C)Cc3ccccc3)C2=O)c(OC)c1OC ZINC000020610596 523422872 /nfs/dbraw/zinc/42/28/72/523422872.db2.gz KBGZCJVGRLCYBF-UCQKPKSFSA-N 0 0 461.514 4.666 50 30 biogenic JJEARN COc1ccc(C=NN2C(=S)N=NC2c2ccccc2Br)cc1Br ZINC000009360701 523454576 /nfs/dbraw/zinc/45/45/76/523454576.db2.gz VGOKVGZPJGFXLE-DJKKODMXSA-N 0 0 468.174 4.650 50 30 JJEARN COc1ccc(/N=C2/S/C(=C/C(=O)Nc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000009892281 523467051 /nfs/dbraw/zinc/46/70/51/523467051.db2.gz DYWYJAQEISQIKM-YAHVQSTDSA-N 0 0 459.527 4.994 50 30 JJEARN COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000009046534 523542950 /nfs/dbraw/zinc/54/29/50/523542950.db2.gz XVANVEUOOMLLHV-YRNVUSSQSA-N 0 0 463.442 4.736 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009009015 523561890 /nfs/dbraw/zinc/56/18/90/523561890.db2.gz IVLABLYRTFOIIE-OAQYLSRUSA-N 0 0 479.330 4.631 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)cc1OC ZINC000009506820 523562990 /nfs/dbraw/zinc/56/29/90/523562990.db2.gz ZYZNZSNETYTUQE-JOCHJYFZSA-N 0 0 464.905 4.531 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000001446540 523565912 /nfs/dbraw/zinc/56/59/12/523565912.db2.gz FDWQRVODUBWQJV-NRFANRHFSA-N 0 0 479.330 4.631 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009271084 523569613 /nfs/dbraw/zinc/56/96/13/523569613.db2.gz XINWKKUAQOSCRQ-NRFANRHFSA-N 0 0 480.542 4.569 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc3ccccc32)cc1 ZINC000009370882 523571432 /nfs/dbraw/zinc/57/14/32/523571432.db2.gz JZDRRTUGCAVIQW-NRFANRHFSA-N 0 0 457.511 4.791 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(F)c2)Nc2ccc(Br)cc2)c1C ZINC000032973182 523634288 /nfs/dbraw/zinc/63/42/88/523634288.db2.gz CYPICYTUVPQFSL-UHFFFAOYSA-N 0 0 486.389 4.862 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cccc(Cl)c2)c1C ZINC000032971588 523638841 /nfs/dbraw/zinc/63/88/41/523638841.db2.gz AQZSAJAKOSSIPP-UHFFFAOYSA-N 0 0 452.990 4.637 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(Cl)c1 ZINC000020569598 523662371 /nfs/dbraw/zinc/66/23/71/523662371.db2.gz OZYPKJLMFYRROA-FSJXIACGSA-N 0 0 471.981 4.829 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1coc2ccc(Cl)cc2c1=O ZINC000012385078 523664187 /nfs/dbraw/zinc/66/41/87/523664187.db2.gz NCEFKNDXPJLFPE-ZDHDXASZSA-N 0 0 464.905 4.677 50 30 JJEARN CN1C(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000009906746 523726697 /nfs/dbraw/zinc/72/66/97/523726697.db2.gz KZRLUYFLVBHNAH-YUCJCZDXSA-N 0 0 499.761 4.535 50 30 JJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2OC)C3=O)cc1 ZINC000011869578 523774427 /nfs/dbraw/zinc/77/44/27/523774427.db2.gz PAWWVERIALAHER-XKZIYDEJSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(O)cc1 ZINC000009477380 523794433 /nfs/dbraw/zinc/79/44/33/523794433.db2.gz LPJROJKHCXZWIN-RUZDIDTESA-N 0 0 473.525 4.504 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000009312230 523795759 /nfs/dbraw/zinc/79/57/59/523795759.db2.gz NDNOCORJUIXTKJ-WINIVTDRSA-N 0 0 499.563 4.814 50 30 JJEARN COCCN1C(=O)[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1ccccc1 ZINC000016247880 523805893 /nfs/dbraw/zinc/80/58/93/523805893.db2.gz ZUEWVFCMULVBCO-YIGGXCJMSA-N 0 0 485.915 4.966 50 30 JJEARN CCc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3ccccc3c2=O)cc1 ZINC000011200039 523867181 /nfs/dbraw/zinc/86/71/81/523867181.db2.gz VTMCDSMIRXWLLN-UHFFFAOYSA-N 0 0 468.582 4.987 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000002924225 523968499 /nfs/dbraw/zinc/96/84/99/523968499.db2.gz SVEPZXBGWWNPEV-AVRWGWEMSA-N 0 0 497.975 4.605 50 30 biogenic,in-vitro JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002926179 523968956 /nfs/dbraw/zinc/96/89/56/523968956.db2.gz PUFHFVMMTHPKAQ-MHECFPHRSA-N 0 0 496.947 4.799 50 30 JJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000035913036 524007951 /nfs/dbraw/zinc/00/79/51/524007951.db2.gz ZZTRMSHAVDWZQF-HOQKEHTJSA-N 0 0 480.388 4.948 50 30 JJEARN COc1ccc(CNC=C2C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000020558991 524016767 /nfs/dbraw/zinc/01/67/67/524016767.db2.gz YEURQCLRQUWSCA-HZHRSRAPSA-N 0 0 468.962 4.513 50 30 JJEARN COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)c1C ZINC000009360193 524021077 /nfs/dbraw/zinc/02/10/77/524021077.db2.gz JBTPRLISMHXIBH-XMMPIXPASA-N 0 0 487.556 4.715 50 30 JJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009453266 524033758 /nfs/dbraw/zinc/03/37/58/524033758.db2.gz DZNVPIQAWJAPDM-YEJXKQKISA-N 0 0 461.543 4.515 50 30 JJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000013552856 524052840 /nfs/dbraw/zinc/05/28/40/524052840.db2.gz PERGGWIMPREOLR-DEOSSOPVSA-N 0 0 451.563 4.817 50 30 JJEARN CNC(=O)[C@@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2cccc(C(F)(F)F)c2)S1 ZINC000009763272 524081371 /nfs/dbraw/zinc/08/13/71/524081371.db2.gz BJKCMIHLGNDQQK-KOBRTSCRSA-N 0 0 469.916 4.669 50 30 JJEARN COc1ccc(Cl)cc1-n1c(SCC(=O)N(C)CCC#N)nnc1-c1cccc(Cl)c1 ZINC000009120184 524190056 /nfs/dbraw/zinc/19/00/56/524190056.db2.gz RTDHPFIOHBLSRH-UHFFFAOYSA-N 0 0 476.389 4.714 50 30 JJEARN COc1ccc(Cl)cc1NC=C1C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O ZINC000020575621 524216818 /nfs/dbraw/zinc/21/68/18/524216818.db2.gz GFRRMBYPIBLBES-UNOMPAQXSA-N 0 0 460.964 4.896 50 30 JJEARN COc1ccccc1-n1c(C)c(C)c2c3nc(CO/N=C/c4ccc(Cl)cc4)nn3cnc21 ZINC000009411022 524299321 /nfs/dbraw/zinc/29/93/21/524299321.db2.gz OTYKTZNNKCQPGP-KKMKTNMSSA-N 0 0 460.925 4.898 50 30 JJEARN COc1ccccc1-n1c(C)c(C)c2c3nc(CO/N=C/c4ccccc4Cl)nn3cnc21 ZINC000009304452 524299444 /nfs/dbraw/zinc/29/94/44/524299444.db2.gz IVDSHHZQDXWUGJ-KKMKTNMSSA-N 0 0 460.925 4.898 50 30 JJEARN COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000008917854 524361754 /nfs/dbraw/zinc/36/17/54/524361754.db2.gz YMZPRGIPWIKCQV-NHDPSOOVSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(C)cc1C ZINC000009491397 524529712 /nfs/dbraw/zinc/52/97/12/524529712.db2.gz COEDVRIYFQMISK-UHFFFAOYSA-N 0 0 498.612 4.994 50 30 JJEARN Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@@H](C#N)S(=O)(=O)c3ccccc3)CC2)c1C ZINC000009240676 524562419 /nfs/dbraw/zinc/56/24/19/524562419.db2.gz LONRXGWKKRTBEW-AREMUKBSSA-N 0 0 497.624 4.612 50 30 JJEARN Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@@H](C#N)C(=O)NC3CCCCC3)CC2)c1C ZINC000009075889 524563372 /nfs/dbraw/zinc/56/33/72/524563372.db2.gz MICXSTBCQNYEHS-HSZRJFAPSA-N 0 0 482.632 4.629 50 30 JJEARN Cc1cc(C)nc(NC(=NC(=O)c2ccccc2C)NCCc2c[nH]c3ccc(Cl)cc23)n1 ZINC000018175863 524577767 /nfs/dbraw/zinc/57/77/67/524577767.db2.gz NJKBNGKUTKHAFT-UHFFFAOYSA-N 0 0 460.969 4.977 50 30 JJEARN Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc2C#N)cc1 ZINC000012421258 524621882 /nfs/dbraw/zinc/62/18/82/524621882.db2.gz WONQEMGXIROSRZ-GOSISDBHSA-N 0 0 450.564 4.554 50 30 JJEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000009524344 524647437 /nfs/dbraw/zinc/64/74/37/524647437.db2.gz SJJVXFARUVRWSB-HXUWFJFHSA-N 0 0 458.587 4.966 50 30 JJEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000009353100 524891503 /nfs/dbraw/zinc/89/15/03/524891503.db2.gz NHYMMQCMHNTQAO-HXUWFJFHSA-N 0 0 450.516 4.560 50 30 JJEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009008809 524892122 /nfs/dbraw/zinc/89/21/22/524892122.db2.gz BUTGSMZRKOHHAR-JOCHJYFZSA-N 0 0 464.905 4.531 50 30 JJEARN COc1ccc(OC)c([C@@H]2c3c(=O)[nH]c(SCc4ccc(C)cc4)nc3NC3=C2C(=O)CCC3)c1 ZINC000016345544 524900424 /nfs/dbraw/zinc/90/04/24/524900424.db2.gz STFAXKOXFFFQSE-QFIPXVFZSA-N 0 0 489.597 4.952 50 30 JJEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(c5ccccc5)CC4)o3)o2)cc1 ZINC000008614945 524975126 /nfs/dbraw/zinc/97/51/26/524975126.db2.gz ULRUDEVBXNRNHB-UHFFFAOYSA-N 0 0 456.502 4.720 50 30 JJEARN COc1ccc(Oc2ccc(/C=C3/CS(=O)(=O)c4ccc(F)cc4C3=O)cc2[N+](=O)[O-])cc1 ZINC000033527765 524992731 /nfs/dbraw/zinc/99/27/31/524992731.db2.gz ANUQYKNWCAKGEU-GDNBJRDFSA-N 0 0 469.446 4.588 50 30 JJEARN Cc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1cccnc1 ZINC000011160295 525024724 /nfs/dbraw/zinc/02/47/24/525024724.db2.gz MFLQHGVDIIMMLS-UHFFFAOYSA-N 0 0 454.559 4.677 50 30 JJEARN Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc21 ZINC000010059532 525132143 /nfs/dbraw/zinc/13/21/43/525132143.db2.gz KMVCMGQJOUUGGP-DIPPXIFJSA-N 0 0 475.928 4.784 50 30 JJEARN C[C@](C#N)(NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)C1CC1 ZINC000009509219 525138421 /nfs/dbraw/zinc/13/84/21/525138421.db2.gz DMXIRKQWVWBDCN-RUZDIDTESA-N 0 0 478.643 4.617 50 30 JJEARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)cc2)C1 ZINC000008766567 525213378 /nfs/dbraw/zinc/21/33/78/525213378.db2.gz RYVHPCDNNUUDAU-IAGOWNOFSA-N 0 0 480.615 4.601 50 30 JJEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCC(=O)c4ccccc4)nn32)cc1 ZINC000020850148 525227236 /nfs/dbraw/zinc/22/72/36/525227236.db2.gz YAOWBZITOYABCN-HSZRJFAPSA-N 0 0 474.586 4.920 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000009065426 525388228 /nfs/dbraw/zinc/38/82/28/525388228.db2.gz LJLYUWROTZOGRZ-NRFANRHFSA-N 0 0 464.543 4.868 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009292671 525389368 /nfs/dbraw/zinc/38/93/68/525389368.db2.gz DHOGDKJYUDMSDI-QYBDOPJKSA-N 0 0 469.537 4.840 50 30 JJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1OC ZINC000020092140 525394578 /nfs/dbraw/zinc/39/45/78/525394578.db2.gz XLLJATDLFDBQDX-QFIPXVFZSA-N 0 0 493.545 4.518 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009313272 525517732 /nfs/dbraw/zinc/51/77/32/525517732.db2.gz YLGFCMJGGRHKHT-DWXRJYCRSA-N 0 0 468.553 4.855 50 30 JJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000027532828 525676077 /nfs/dbraw/zinc/67/60/77/525676077.db2.gz SGNLVSDSBAOWDM-NRFANRHFSA-N 0 0 452.898 4.558 50 30 JJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(Br)s2)c1 ZINC000020601959 525676202 /nfs/dbraw/zinc/67/62/02/525676202.db2.gz DTJOWTLPXKZNIM-HXUWFJFHSA-N 0 0 458.381 4.821 50 30 JJEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)CSc2nnc(C3CC3)n2Cc2ccco2)c1C#N ZINC000024958762 525678966 /nfs/dbraw/zinc/67/89/66/525678966.db2.gz SCMFSKNIXKOGLQ-UHFFFAOYSA-N 0 0 472.574 4.807 50 30 JJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1C#N ZINC000009814604 525686239 /nfs/dbraw/zinc/68/62/39/525686239.db2.gz RXKYMHOXKRCIML-QHCPKHFHSA-N 0 0 474.561 4.555 50 30 JJEARN Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(CN2C[C@H](C)C[C@H](C)C2)C1=O ZINC000020685380 525779856 /nfs/dbraw/zinc/77/98/56/525779856.db2.gz MDUUTQAHVAOYNB-XEJUEEOFSA-N 0 0 470.042 4.621 50 30 JJEARN C[C@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(=O)NC1(C#N)CCCCC1 ZINC000009506726 526009113 /nfs/dbraw/zinc/00/91/13/526009113.db2.gz KNZWVSNLLFOSFW-SFHVURJKSA-N 0 0 463.582 4.956 50 30 JJEARN COc1cccc(NC=C2C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c1 ZINC000020575729 526138488 /nfs/dbraw/zinc/13/84/88/526138488.db2.gz SKNQWOWGERIBBB-UNOMPAQXSA-N 0 0 460.964 4.896 50 30 JJEARN C[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1C(=O)CS/C1=C\C(=O)C(C)(C)C ZINC000021192226 526145486 /nfs/dbraw/zinc/14/54/86/526145486.db2.gz CMUNISDWFXKSNQ-NQRZERFFSA-N 0 0 452.576 4.625 50 30 JJEARN Cc1cc(Br)ccc1NC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N ZINC000019852326 526171343 /nfs/dbraw/zinc/17/13/43/526171343.db2.gz PUGUIIRKEBXHSE-UHFFFAOYSA-N 0 0 484.404 4.937 50 30 JJEARN COc1cccc(NC(=O)[C@@H](OC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c2ccccc2)c1 ZINC000003284584 526197433 /nfs/dbraw/zinc/19/74/33/526197433.db2.gz JAZRMGCPBJMNDP-FIUWIIBXSA-N 0 0 472.497 4.543 50 30 JJEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)ccc1OCC(C)C ZINC000009271845 526197917 /nfs/dbraw/zinc/19/79/17/526197917.db2.gz PTMSQMXUXHAFOS-XMMPIXPASA-N 0 0 457.530 4.598 50 30 JJEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3cccnc3)sc2c1 ZINC000009425090 526252543 /nfs/dbraw/zinc/25/25/43/526252543.db2.gz PYRQBGSCYVFFSS-JOCHJYFZSA-N 0 0 485.521 4.554 50 30 JJEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Br)cc1 ZINC000009272952 526268717 /nfs/dbraw/zinc/26/87/17/526268717.db2.gz GGMBCJLEYIQFCH-IEBWSBKVSA-N 0 0 476.754 4.860 50 30 JJEARN S=C1N=NC(c2cc(-c3ccccc3)n[nH]2)N1N=CC(Br)=Cc1ccccc1 ZINC000015986202 526387995 /nfs/dbraw/zinc/38/79/95/526387995.db2.gz YIORIQKCVIHNAN-HNYPPXODSA-N 0 0 451.353 4.894 50 30 JJEARN N#CC1(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)CCCCC1 ZINC000009984459 526436949 /nfs/dbraw/zinc/43/69/49/526436949.db2.gz CCNNXROEOLQSNH-UHFFFAOYSA-N 0 0 466.994 4.533 50 30 JJEARN N#CCCN(C(=O)C1CCC(C(=O)N(CCC#N)c2ccccc2F)CC1)c1ccccc1F ZINC000009580834 526448379 /nfs/dbraw/zinc/44/83/79/526448379.db2.gz INFYAOZEALNISD-UHFFFAOYSA-N 0 0 464.516 4.965 50 30 JJEARN N#CCCN(C(=O)COC(=O)CSCc1ccc(Cl)c(Cl)c1)c1ccccc1F ZINC000021238621 526449725 /nfs/dbraw/zinc/44/97/25/526449725.db2.gz ZBJWIKFRVINNJH-UHFFFAOYSA-N 0 0 455.338 4.856 50 30 JJEARN N#CCSc1ccccc1NC(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1 ZINC000009963118 526478583 /nfs/dbraw/zinc/47/85/83/526478583.db2.gz BCXAYGHZDWLFMX-UHFFFAOYSA-N 0 0 450.491 4.816 50 30 JJEARN N#Cc1c(F)cccc1N1CCN(C(=O)c2cc3ccc(OCc4ccccc4)cc3[nH]2)CC1 ZINC000048365691 526523024 /nfs/dbraw/zinc/52/30/24/526523024.db2.gz DQDFRMZOOUVZJU-UHFFFAOYSA-N 0 0 454.505 4.720 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc3c(Cl)cc(C(F)(F)F)cn13)CCC2 ZINC000013163613 526532970 /nfs/dbraw/zinc/53/29/70/526532970.db2.gz KQDWIFKZGXHZCL-UHFFFAOYSA-N 0 0 457.890 4.554 50 30 JJEARN N#Cc1cccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccc(F)cc3)c2)c1 ZINC000033264974 526718058 /nfs/dbraw/zinc/71/80/58/526718058.db2.gz ZADCHALIZJWQBE-UHFFFAOYSA-N 0 0 485.544 4.544 50 30 JJEARN N#Cc1ccccc1COc1ccc(CN=Nc2ncccc2[N+](=O)[O-])cc1Br ZINC000009805857 526737211 /nfs/dbraw/zinc/73/72/11/526737211.db2.gz FTNXVCGSIDCILQ-WYMPLXKRSA-N 0 0 452.268 4.649 50 30 JJEARN O=C1/C(=N\NC(=S)Nc2ccccc2F)c2cc(Br)ccc2N1Cc1ccccc1 ZINC000003044188 526947358 /nfs/dbraw/zinc/94/73/58/526947358.db2.gz IJNAHQFFYNEIFU-QOMWVZHYSA-N 0 0 483.366 4.826 50 30 JJEARN O=C1/C(=N\c2ccc(Br)cc2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 ZINC000020506795 526949897 /nfs/dbraw/zinc/94/98/97/526949897.db2.gz OASNQIBLTDTCDZ-FVDSYPCUSA-N 0 0 489.417 4.692 50 30 JJEARN O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(=O)[nH]c(SCc3ccccc3)nc1N2 ZINC000016286533 526967804 /nfs/dbraw/zinc/96/78/04/526967804.db2.gz LUVUCARVFGXJCB-LJQANCHMSA-N 0 0 460.515 4.947 50 30 JJEARN Cc1nc2cc(C(=O)O[C@@H](C)C(=O)N(CCC#N)c3ccccc3)ccc2n1-c1ccccc1 ZINC000010992614 527118939 /nfs/dbraw/zinc/11/89/39/527118939.db2.gz OHKKMLTUDYLBEM-IBGZPJMESA-N 0 0 452.514 4.826 50 30 JJEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNCc1ccc(Cl)cc1 ZINC000020575809 527138002 /nfs/dbraw/zinc/13/80/02/527138002.db2.gz URGXKYYLDREXRQ-UNOMPAQXSA-N 0 0 462.955 4.705 50 30 JJEARN O=S(=O)(N=C(Nc1ccccc1)c1ccccc1)c1ccc(I)cc1 ZINC000006250850 527157777 /nfs/dbraw/zinc/15/77/77/527157777.db2.gz TXJHHZKBOLBMJQ-UHFFFAOYSA-N 0 0 462.312 4.539 50 30 JJEARN O=S(=O)(c1cccc(-c2csc(N=NCc3c(F)cccc3Cl)n2)c1)N1CCCC1 ZINC000033331243 527282704 /nfs/dbraw/zinc/28/27/04/527282704.db2.gz BLAONGSGTXSUQF-FMCGGJTJSA-N 0 0 464.975 4.833 50 30 JJEARN O=[N+]([O-])c1ccc(Cl)c(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(Br)cc2)c1 ZINC000012374611 527354017 /nfs/dbraw/zinc/35/40/17/527354017.db2.gz NWEWTVVXYUIUOZ-DNTJNYDQSA-N 0 0 489.677 4.527 50 30 JJEARN O=[N+]([O-])c1ccc([C@@H]2CCCC/C2=N/OS(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000012958162 527378828 /nfs/dbraw/zinc/37/88/28/527378828.db2.gz COVQFBHARFDKHN-IENXAOORSA-N 0 0 453.860 4.576 50 30 JJEARN Nc1c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc2n1/N=C/c1ccncc1 ZINC000002235219 527436882 /nfs/dbraw/zinc/43/68/82/527436882.db2.gz ITEULJYHWPYOFA-KKMKTNMSSA-N 0 0 497.367 4.584 50 30 JJEARN O=C(NC1=C(NCc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O)c1ccc(Br)o1 ZINC000009090360 527480578 /nfs/dbraw/zinc/48/05/78/527480578.db2.gz HQRKRLOQVCEQGA-UHFFFAOYSA-N 0 0 485.721 4.506 50 30 JJEARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)O[C@@H](C)C(=O)N(CCC#N)c1ccccc1 ZINC000009435601 527528946 /nfs/dbraw/zinc/52/89/46/527528946.db2.gz ZUKZCWSIPFNBEI-JKGDOXCYSA-N 0 0 480.927 4.865 50 30 JJEARN 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ZINC000001135737 553915084 /nfs/dbraw/zinc/91/50/84/553915084.db2.gz UZQGJQJYRBGAJA-OAQYLSRUSA-N 0 0 450.947 4.867 50 30 JJEARN C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(I)cc3)cc2)C1=O ZINC000001145537 553916020 /nfs/dbraw/zinc/91/60/20/553916020.db2.gz WXYNSBXTLQIPAB-PDGQHHTCSA-N 0 0 475.307 4.540 50 30 JJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000001145335 553916038 /nfs/dbraw/zinc/91/60/38/553916038.db2.gz CLWSTTHPIYMTTO-VWLOTQADSA-N 0 0 488.540 4.584 50 30 JJEARN COc1cc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(F)cc3)S2)ccc1OCc1ccccc1 ZINC000001151616 553917116 /nfs/dbraw/zinc/91/71/16/553917116.db2.gz IPKSGMNBPIDJRK-HGQHNSGJSA-N 0 0 463.534 4.578 50 30 JJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000001154305 553918004 /nfs/dbraw/zinc/91/80/04/553918004.db2.gz PUDIBMMZZOGPAA-HSZRJFAPSA-N 0 0 479.964 4.992 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc(OC)c(OC)cc2OC)C1=O ZINC000001171785 553922935 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4.847 50 30 JJEARN Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc32)c1 ZINC000001884960 554000831 /nfs/dbraw/zinc/00/08/31/554000831.db2.gz XLSZWSIZNCGBCB-CCVNUDIWSA-N 0 0 479.500 4.826 50 30 JJEARN COC(=O)c1ccc(/C=C2/N=C(c3cc(I)ccc3Cl)SC2=O)cc1 ZINC000002070424 554022105 /nfs/dbraw/zinc/02/21/05/554022105.db2.gz XIDGNHLKOHISKK-OVCLIPMQSA-N 0 0 483.714 4.792 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 ZINC000002146461 554066657 /nfs/dbraw/zinc/06/66/57/554066657.db2.gz SAFBKRHZTZKQRO-INIZCTEOSA-N 0 0 492.630 4.604 50 30 JJEARN C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1OC ZINC000002167345 554075836 /nfs/dbraw/zinc/07/58/36/554075836.db2.gz FGGBMKOFNFAJGZ-JEPJVFCJSA-N 0 0 472.950 4.934 50 30 JJEARN CCOC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F ZINC000002191817 554086827 /nfs/dbraw/zinc/08/68/27/554086827.db2.gz ISHANKAEPZKAAS-GTJPDFRWSA-N 0 0 483.487 4.547 50 30 JJEARN Cc1c(C#N)c(=O)n(C)c(N2CCC(C)CC2)c1/C=C1\SC(=S)N([C@H](C)c2ccccc2)C1=O ZINC000002253847 554117165 /nfs/dbraw/zinc/11/71/65/554117165.db2.gz UYFOOBCXZOHKRA-QWQBBLJPSA-N 0 0 492.670 4.764 50 30 JJEARN CCOC(=O)c1c(/N=C/c2cc(Br)cc(OCC)c2O)sc2c1CCN(C)C2 ZINC000002258609 554120435 /nfs/dbraw/zinc/12/04/35/554120435.db2.gz DHDFFCLGTKLEQN-LSHDLFTRSA-N 0 0 467.385 4.530 50 30 JJEARN Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 ZINC000002264917 554124460 /nfs/dbraw/zinc/12/44/60/554124460.db2.gz HBLLLXHLPFIWRS-KBVAKVRCSA-N 0 0 466.520 4.551 50 30 JJEARN COc1ccc(/C=N/n2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)cc1OC ZINC000002265025 554124702 /nfs/dbraw/zinc/12/47/02/554124702.db2.gz ITTDTUMYEORJKC-WKULSOCRSA-N 0 0 480.528 4.627 50 30 JJEARN COc1cccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)cc(C)c3)c3nc4ccccc4nc32)c1 ZINC000002265876 554124998 /nfs/dbraw/zinc/12/49/98/554124998.db2.gz DQLADUYKKRHXEJ-WKULSOCRSA-N 0 0 464.529 4.927 50 30 JJEARN CCCCCCCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl ZINC000002276987 554129435 /nfs/dbraw/zinc/12/94/35/554129435.db2.gz SZXGJHNDLNJNBS-UHFFFAOYSA-N 0 0 463.047 4.978 50 30 JJEARN C[C@@H](NC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 ZINC000002337358 554154554 /nfs/dbraw/zinc/15/45/54/554154554.db2.gz KCHJLGPZGNDIDD-HYBUGGRVSA-N 0 0 494.574 4.580 50 30 JJEARN Cc1ccccc1/C=N/n1c(N)c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc21 ZINC000002366782 554167992 /nfs/dbraw/zinc/16/79/92/554167992.db2.gz BXDWKIQWDFYUIQ-FDAWAROLSA-N 0 0 462.557 4.720 50 30 JJEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc21 ZINC000002368463 554168721 /nfs/dbraw/zinc/16/87/21/554168721.db2.gz PXCYBBADKRVTHK-OCSSWDANSA-N 0 0 486.576 4.536 50 30 JJEARN Cc1cccc(/C=N/n2c(N)c(C(=O)NCCCc3ccccc3)c3nc4ccccc4nc32)c1 ZINC000002369478 554169686 /nfs/dbraw/zinc/16/96/86/554169686.db2.gz PJRNDBVGUVPZRG-FDAWAROLSA-N 0 0 462.557 4.720 50 30 JJEARN COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002381986 554175938 /nfs/dbraw/zinc/17/59/38/554175938.db2.gz BHRRVDYYTXZXIO-VWLOTQADSA-N 0 0 486.490 4.725 50 30 JJEARN N#Cc1c(SCC(=O)Nc2ccccc2F)nsc1SCC(=O)Nc1ccccc1F ZINC000002383734 554176713 /nfs/dbraw/zinc/17/67/13/554176713.db2.gz NOQSHQYBKHDJTD-UHFFFAOYSA-N 0 0 476.555 4.755 50 30 JJEARN COc1cc(C=C2Oc3cc(OCC(=O)c4ccc(F)cc4)ccc3C2=O)cc(OC)c1OC ZINC000002406976 554189133 /nfs/dbraw/zinc/18/91/33/554189133.db2.gz LINZMMCJRYMHBU-YVNNLAQVSA-N 0 0 464.445 4.729 50 30 biogenic JJEARN COc1ccc([C@H]2c3c4nc(-c5ccccc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002407885 554189873 /nfs/dbraw/zinc/18/98/73/554189873.db2.gz BUXXWKYNZFAQBV-JOCHJYFZSA-N 0 0 482.540 4.976 50 30 JJEARN COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(CC3CCCCC3)C3=C2C(=O)CC(C)(C)C3)c1 ZINC000002419069 554197227 /nfs/dbraw/zinc/19/72/27/554197227.db2.gz OMUDEHIVRGIQJP-RUZDIDTESA-N 0 0 492.538 4.792 50 30 JJEARN COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(CC3CCCCC3)C3=C2C(=O)CC(C)(C)C3)c1 ZINC000002419068 554197243 /nfs/dbraw/zinc/19/72/43/554197243.db2.gz OMUDEHIVRGIQJP-VWLOTQADSA-N 0 0 492.538 4.792 50 30 JJEARN COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccccc2)cc1 ZINC000002420535 554198265 /nfs/dbraw/zinc/19/82/65/554198265.db2.gz YRFDAIKWXVQTPI-QHCPKHFHSA-N 0 0 466.541 4.891 50 30 JJEARN C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3Br)C2=O)cc1 ZINC000002421537 554198695 /nfs/dbraw/zinc/19/86/95/554198695.db2.gz MUTHUYKLSMNVFT-SFQUDFHCSA-N 0 0 475.389 4.560 50 30 JJEARN C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Br)C2=O)cc1 ZINC000002421538 554198808 /nfs/dbraw/zinc/19/88/08/554198808.db2.gz MUTHUYKLSMNVFT-ATVHPVEESA-N 0 0 475.389 4.560 50 30 JJEARN N#C[C@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000002422295 554199092 /nfs/dbraw/zinc/19/90/92/554199092.db2.gz HFKLRQMIFPEQAN-QHCPKHFHSA-N 0 0 497.986 4.960 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1cccc(OC)c1 ZINC000002448894 554216018 /nfs/dbraw/zinc/21/60/18/554216018.db2.gz NWRBNRXVADIVFJ-UHFFFAOYSA-N 0 0 458.971 4.841 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1/C=C/c1ccccc1)c1ccc(Br)cc1 ZINC000002481031 554226139 /nfs/dbraw/zinc/22/61/39/554226139.db2.gz JSXYQSCNJRKWTC-JYNAJPCDSA-N 0 0 492.373 4.655 50 30 JJEARN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(Br)cc1 ZINC000002532875 554233179 /nfs/dbraw/zinc/23/31/79/554233179.db2.gz ILDBZPXLPSOTDB-UHFFFAOYSA-N 0 0 474.380 4.789 50 30 JJEARN Cc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1ccncc1 ZINC000002618450 554242729 /nfs/dbraw/zinc/24/27/29/554242729.db2.gz MUOMMHCAEGWPJE-UHFFFAOYSA-N 0 0 472.549 4.816 50 30 JJEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(C)=O)cc2)c1 ZINC000002619414 554244237 /nfs/dbraw/zinc/24/42/37/554244237.db2.gz CORDJAFVRSWFCS-UHFFFAOYSA-N 0 0 483.977 4.932 50 30 JJEARN COc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc2c1=O ZINC000002621287 554246168 /nfs/dbraw/zinc/24/61/68/554246168.db2.gz VTSAUIHDTZEEOJ-UHFFFAOYSA-N 0 0 488.544 4.572 50 30 JJEARN COc1ccc(C)cc1-n1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2sc(C)c(C)c2c1=O ZINC000002625919 554249658 /nfs/dbraw/zinc/24/96/58/554249658.db2.gz PYVYXVMPZSGMEI-DEOSSOPVSA-N 0 0 484.647 4.528 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2c(C)noc2C)c1 ZINC000002664586 554277672 /nfs/dbraw/zinc/27/76/72/554277672.db2.gz OMMFNBFWTSTSAA-UHFFFAOYSA-N 0 0 460.939 4.683 50 30 JJEARN N#CCCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1)c1ccc(F)cc1 ZINC000002665150 554278056 /nfs/dbraw/zinc/27/80/56/554278056.db2.gz CBDMILHEKUOCDR-UHFFFAOYSA-N 0 0 458.522 4.507 50 30 JJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000002704320 554294578 /nfs/dbraw/zinc/29/45/78/554294578.db2.gz KQCOPDFZKNJMCI-RUZDIDTESA-N 0 0 467.477 4.832 50 30 JJEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000002704318 554294593 /nfs/dbraw/zinc/29/45/93/554294593.db2.gz KQCOPDFZKNJMCI-VWLOTQADSA-N 0 0 467.477 4.832 50 30 JJEARN C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc(NC(C)=O)cc3)nc21 ZINC000002751009 554326061 /nfs/dbraw/zinc/32/60/61/554326061.db2.gz FGWKVPVVMQEYOK-HXUWFJFHSA-N 0 0 460.563 4.633 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000002758118 554329694 /nfs/dbraw/zinc/32/96/94/554329694.db2.gz OCWMODJBAPYMBD-ZBLYBZFDSA-N 0 0 489.568 4.935 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002772057 554337100 /nfs/dbraw/zinc/33/71/00/554337100.db2.gz ULDOTCGJIJWPDP-CPJSRVTESA-N 0 0 476.529 4.536 50 30 JJEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000002772147 554337755 /nfs/dbraw/zinc/33/77/55/554337755.db2.gz FCZUMFGIYJCRLU-MHECFPHRSA-N 0 0 467.587 4.784 50 30 JJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000002776009 554339504 /nfs/dbraw/zinc/33/95/04/554339504.db2.gz CKNWJAQYFYDKQA-QHCPKHFHSA-N 0 0 482.920 4.838 50 30 JJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000002776008 554339537 /nfs/dbraw/zinc/33/95/37/554339537.db2.gz CKNWJAQYFYDKQA-HSZRJFAPSA-N 0 0 482.920 4.838 50 30 JJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002779913 554341460 /nfs/dbraw/zinc/34/14/60/554341460.db2.gz OFLYLQASNNPWEN-DEOSSOPVSA-N 0 0 476.529 4.821 50 30 JJEARN CCCNC(=O)c1c(/N=C/c2ccc(COc3ccc(Br)cc3Cl)o2)cnn1C ZINC000002797785 554351271 /nfs/dbraw/zinc/35/12/71/554351271.db2.gz YMKFWHAZTRYARK-YSURURNPSA-N 0 0 479.762 4.898 50 30 JJEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCCC(=O)NCCc1ccccc1 ZINC000002829002 554367306 /nfs/dbraw/zinc/36/73/06/554367306.db2.gz HEYZNBXTGVEBIB-UHFFFAOYSA-N 0 0 465.600 4.745 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(N2CCOCC2)cc1 ZINC000002844599 554375181 /nfs/dbraw/zinc/37/51/81/554375181.db2.gz SPFKMJUUKTXMJA-IDISGSTGSA-N 0 0 490.575 4.587 50 30 JJEARN CCc1c(C#N)c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2c1C(=O)CC(C)(C)C2 ZINC000002845880 554376049 /nfs/dbraw/zinc/37/60/49/554376049.db2.gz ORLKUYPOOVRDKV-UHFFFAOYSA-N 0 0 453.608 4.711 50 30 JJEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002850838 554378613 /nfs/dbraw/zinc/37/86/13/554378613.db2.gz ICLKLSDQMNYSQC-UHFFFAOYSA-N 0 0 479.631 4.606 50 30 JJEARN CCOC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000002861025 554387631 /nfs/dbraw/zinc/38/76/31/554387631.db2.gz OYUMZNRNCGGKAR-SANMLTNESA-N 0 0 460.555 4.893 50 30 JJEARN Cc1ccc(N2C(=O)[C@@](NC(=O)C(C)(C)C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C ZINC000002863655 554390365 /nfs/dbraw/zinc/39/03/65/554390365.db2.gz NKGSFAVEFOXTRN-HSZRJFAPSA-N 0 0 450.501 4.757 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccs2)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1 ZINC000002868552 554393915 /nfs/dbraw/zinc/39/39/15/554393915.db2.gz DMDHAFZYCRVSNC-NJVGLYJLSA-N 0 0 492.641 4.898 50 30 JJEARN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000002868667 554393934 /nfs/dbraw/zinc/39/39/34/554393934.db2.gz VENCWBDLSOHPPM-QFIPXVFZSA-N 0 0 464.591 4.575 50 30 JJEARN Cc1ccc(N2C(=O)[C@@](NC(=O)CC(C)C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C ZINC000002869335 554394780 /nfs/dbraw/zinc/39/47/80/554394780.db2.gz IHJNZVJPWGXDRI-HSZRJFAPSA-N 0 0 450.501 4.757 50 30 JJEARN CCCCN1C(=O)[C@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(C(C)=O)=C1C ZINC000002871476 554395900 /nfs/dbraw/zinc/39/59/00/554395900.db2.gz HYLOCYGGGKJLNF-SFHVURJKSA-N 0 0 451.272 4.530 50 30 JJEARN Cc1nn(CCC#N)c2c1[P@@](=O)(Nc1ccccc1Cl)N(C)C(c1ccc(F)cc1)=N2 ZINC000003199145 554430043 /nfs/dbraw/zinc/43/00/43/554430043.db2.gz UGFGGWJWTJOCRG-WJOKGBTCSA-N 0 0 456.849 4.852 50 30 JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000004126055 554475731 /nfs/dbraw/zinc/47/57/31/554475731.db2.gz FWDUKZXMUCOAHN-DEOSSOPVSA-N 0 0 458.489 4.872 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000006196509 554518857 /nfs/dbraw/zinc/51/88/57/554518857.db2.gz YZSLIXBMYZGWJA-VWLOTQADSA-N 0 0 462.546 4.709 50 30 JJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccc3c(c2)OCO3)n1 ZINC000006492175 554546381 /nfs/dbraw/zinc/54/63/81/554546381.db2.gz IUKBVALLOUUTHQ-WXTAPIANSA-N 0 0 483.524 4.712 50 30 JJEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)cc1 ZINC000008383827 554567029 /nfs/dbraw/zinc/56/70/29/554567029.db2.gz IQIVOFCJOCPMBC-IQGLISFBSA-N 0 0 479.573 4.804 50 30 JJEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)cc1 ZINC000008383815 554567078 /nfs/dbraw/zinc/56/70/78/554567078.db2.gz IQIVOFCJOCPMBC-AVRWGWEMSA-N 0 0 479.573 4.804 50 30 JJEARN COc1ccccc1CN=Nc1nc(Nc2ccc(Br)cc2)nc(-n2nc(C)cc2C)n1 ZINC000008384978 554568040 /nfs/dbraw/zinc/56/80/40/554568040.db2.gz UZVXMWMBLYZXHJ-ZMOGYAJESA-N 0 0 493.369 4.635 50 30 JJEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S/C1=N\c1cccc(OC)c1 ZINC000008385211 554568486 /nfs/dbraw/zinc/56/84/86/554568486.db2.gz LSISRIBKKQFECL-VUDXFGETSA-N 0 0 451.470 4.694 50 30 JJEARN C=CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC ZINC000008396317 554571272 /nfs/dbraw/zinc/57/12/72/554571272.db2.gz HEIAYNNWYDFBHN-WOJGMQOQSA-N 0 0 475.314 4.645 50 30 JJEARN Cc1ccccc1[C@H]1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CCC2 ZINC000008413917 554578085 /nfs/dbraw/zinc/57/80/85/554578085.db2.gz PRDLDAIWZRBTFS-NRFANRHFSA-N 0 0 452.352 4.759 50 30 JJEARN COc1ccc([C@@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@@](C)(O)[C@H]2C(C)=O)cc1 ZINC000008424885 554580003 /nfs/dbraw/zinc/58/00/03/554580003.db2.gz FFFRFJNTNOZHDD-TZRRMPRUSA-N 0 0 472.379 4.856 50 30 JJEARN Oc1ccc2ccccc2c1CN=Nc1nc(Nc2cccc3ccccc32)nc(N2CCOCC2)n1 ZINC000008427508 554582930 /nfs/dbraw/zinc/58/29/30/554582930.db2.gz DGQIIIPFMDPDQI-RDRPBHBLSA-N 0 0 491.555 4.910 50 30 JJEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1 ZINC000008738009 554639496 /nfs/dbraw/zinc/63/94/96/554639496.db2.gz SITUWUXEWWTTPC-SFHVURJKSA-N 0 0 455.333 4.684 50 30 JJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)c1 ZINC000008739069 554640690 /nfs/dbraw/zinc/64/06/90/554640690.db2.gz LURMDEWZOLWYNF-HXUWFJFHSA-N 0 0 465.303 4.636 50 30 JJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000008740975 554643223 /nfs/dbraw/zinc/64/32/23/554643223.db2.gz ASTCJWOMLHVLMP-XMMPIXPASA-N 0 0 458.514 4.658 50 30 JJEARN C=CCc1ccccc1OCCOc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1OC ZINC000008744059 554647080 /nfs/dbraw/zinc/64/70/80/554647080.db2.gz AFFULCZSVHUZOD-NLRVBDNBSA-N 0 0 484.577 4.652 50 30 JJEARN COc1ccc2c(CCNC(=NC(=O)c3ccc(Cl)cc3)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000008758399 554660194 /nfs/dbraw/zinc/66/01/94/554660194.db2.gz WWHABGOQSNZVOW-UHFFFAOYSA-N 0 0 476.968 4.677 50 30 JJEARN COc1ccc2c(CCNC(=NC(=O)Nc3ccccc3C)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000008758569 554660446 /nfs/dbraw/zinc/66/04/46/554660446.db2.gz YOMMXUCQEKLEES-UHFFFAOYSA-N 0 0 471.565 4.724 50 30 JJEARN CCOC(=O)c1sc2nccc(N(C)C)c2c1NC=NOCc1c(F)cccc1Cl ZINC000008762025 554661719 /nfs/dbraw/zinc/66/17/19/554661719.db2.gz VEAYDOSOMBDWNQ-UHFFFAOYSA-N 0 0 450.923 4.904 50 30 JJEARN COc1cc(OC)c(OC)cc1/C=C1\CCC/C(=C\c2cc(OC)c(OC)cc2OC)C1=O ZINC000008766754 554667280 /nfs/dbraw/zinc/66/72/80/554667280.db2.gz QOQLPPVRTBCSGN-OTYYAQKOSA-N 0 0 454.519 4.958 50 30 JJEARN CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C2=O)cc1 ZINC000008815775 554697399 /nfs/dbraw/zinc/69/73/99/554697399.db2.gz MEMVGLZHGPFOAA-LPYMAVHISA-N 0 0 473.510 4.892 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000008818325 554702227 /nfs/dbraw/zinc/70/22/27/554702227.db2.gz GTCOUDFAGCNESS-XMMPIXPASA-N 0 0 458.514 4.576 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000008827361 554717320 /nfs/dbraw/zinc/71/73/20/554717320.db2.gz NHSGQEZPGRNISL-HSZRJFAPSA-N 0 0 479.964 4.912 50 30 JJEARN C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OCC ZINC000008845448 554742624 /nfs/dbraw/zinc/74/26/24/554742624.db2.gz GOLAQTYORYVUOT-HHHXNRCGSA-N 0 0 482.540 4.886 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000008860026 554756632 /nfs/dbraw/zinc/75/66/32/554756632.db2.gz DSKSLHRCICOVSR-DEOSSOPVSA-N 0 0 456.498 4.828 50 30 JJEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008861856 554759308 /nfs/dbraw/zinc/75/93/08/554759308.db2.gz VPVFXNQXPHVWHZ-XMMPIXPASA-N 0 0 470.481 4.936 50 30 JJEARN C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)c1C ZINC000008862388 554760380 /nfs/dbraw/zinc/76/03/80/554760380.db2.gz GUIOJCVGMQQWEA-MUUNZHRXSA-N 0 0 455.558 4.586 50 30 JJEARN Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@H](C#N)C(=O)OCc3ccccc3)CC2)c1C ZINC000008871143 554766137 /nfs/dbraw/zinc/76/61/37/554766137.db2.gz VQXFMWYCNFHRIX-DEOSSOPVSA-N 0 0 491.595 4.924 50 30 JJEARN Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@@H](C#N)C(=O)OCc3ccccc3)CC2)c1C ZINC000008871142 554766156 /nfs/dbraw/zinc/76/61/56/554766156.db2.gz VQXFMWYCNFHRIX-XMMPIXPASA-N 0 0 491.595 4.924 50 30 JJEARN Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc32)c1 ZINC000008871186 554766350 /nfs/dbraw/zinc/76/63/50/554766350.db2.gz LUYHLVVCTVRIDF-CCVNUDIWSA-N 0 0 473.533 4.638 50 30 JJEARN C=CCN1C(=O)/C(=C\c2ccc(OCCOCCOc3ccccc3)c(OC)c2)SC1=S ZINC000008872476 554769015 /nfs/dbraw/zinc/76/90/15/554769015.db2.gz BVQAHVLHJVUBDA-OQKWZONESA-N 0 0 471.600 4.557 50 30 JJEARN CN(C)c1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872732 554769552 /nfs/dbraw/zinc/76/95/52/554769552.db2.gz YCTQSCGPDOYQLK-PCLIKHOPSA-N 0 0 469.509 4.779 50 30 JJEARN COc1ccc(Nc2nc(N=NCc3cc([N+](=O)[O-])ccc3OC)nc(Nc3ccccc3)n2)cc1 ZINC000008872846 554769700 /nfs/dbraw/zinc/76/97/00/554769700.db2.gz YUCUIQPVTQYOQH-MFKUBSTISA-N 0 0 486.492 4.730 50 30 JJEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4ccc(OC)cc34)c(=O)oc2c1C ZINC000008877670 554773145 /nfs/dbraw/zinc/77/31/45/554773145.db2.gz ROVVJCVEUAYREE-UHFFFAOYSA-N 0 0 474.557 4.756 50 30 biogenic JJEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1 ZINC000008881701 554776670 /nfs/dbraw/zinc/77/66/70/554776670.db2.gz HXINLWKFHJIYQT-QHCPKHFHSA-N 0 0 453.589 4.800 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O ZINC000008916277 554810569 /nfs/dbraw/zinc/81/05/69/554810569.db2.gz AUQYHNDLQUJTSF-FYSMJZIKSA-N 0 0 497.975 4.988 50 30 JJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4c(OC)cccc4OC)ccc3C2=O)cc1OC ZINC000008917942 554813748 /nfs/dbraw/zinc/81/37/48/554813748.db2.gz QDSJXIKOCIBRME-QRVIBDJDSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN CC#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C)OCCO5 ZINC000008918110 554814135 /nfs/dbraw/zinc/81/41/35/554814135.db2.gz RIJGHAHZKTWZNK-XJTHWQMVSA-N 0 0 491.672 4.775 50 30 biogenic JJEARN O=C(C=Cc1ccccc1)C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21 ZINC000008921207 554817818 /nfs/dbraw/zinc/81/78/18/554817818.db2.gz UWXIHMBOFMWZGZ-PUHSMXRQSA-N 0 0 476.370 4.899 50 30 JJEARN COc1cccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccc(OC)c(OC)c3)n2)c1O ZINC000008927101 554824545 /nfs/dbraw/zinc/82/45/45/554824545.db2.gz IWTXKVTTWSWXMK-JVWAILMASA-N 0 0 456.502 4.988 50 30 JJEARN COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC ZINC000008934784 554829604 /nfs/dbraw/zinc/82/96/04/554829604.db2.gz GDMKYJZFCULKMY-GOSISDBHSA-N 0 0 486.571 4.630 50 30 JJEARN CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000008980288 554846570 /nfs/dbraw/zinc/84/65/70/554846570.db2.gz QUPZXIOKUSKVJQ-QFIPXVFZSA-N 0 0 475.568 4.826 50 30 JJEARN N#C[C@@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000008980306 554846573 /nfs/dbraw/zinc/84/65/73/554846573.db2.gz NQACPCCVWPQCES-JOCHJYFZSA-N 0 0 473.552 4.579 50 30 JJEARN O=[N+]([O-])c1ccc(N=NC(c2ccc(Br)cc2)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1 ZINC000008983492 554847752 /nfs/dbraw/zinc/84/77/52/554847752.db2.gz QUVRWSWATQIGFM-DARPEHSRSA-N 0 0 499.277 4.901 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1OC ZINC000008990510 554851950 /nfs/dbraw/zinc/85/19/50/554851950.db2.gz QMRCKBSGAQGXAA-OWJWWREXSA-N 0 0 492.528 4.681 50 30 JJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008996481 554857152 /nfs/dbraw/zinc/85/71/52/554857152.db2.gz JEJJUBOYYSCMKT-OAQYLSRUSA-N 0 0 480.362 4.623 50 30 JJEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008996482 554857403 /nfs/dbraw/zinc/85/74/03/554857403.db2.gz JEJJUBOYYSCMKT-NRFANRHFSA-N 0 0 480.362 4.623 50 30 JJEARN COC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)c(OC)c2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 ZINC000009086499 554888852 /nfs/dbraw/zinc/88/88/52/554888852.db2.gz NERHIESMKSMXKD-MHTMXISKSA-N 0 0 494.547 4.637 50 30 JJEARN N#Cc1c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)sc2c1CCCCC2 ZINC000009144589 554936325 /nfs/dbraw/zinc/93/63/25/554936325.db2.gz QRNCRABVCQOUJG-QFIPXVFZSA-N 0 0 469.566 4.735 50 30 JJEARN Cc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)n(C2CCCC2)c1C ZINC000009199466 554971050 /nfs/dbraw/zinc/97/10/50/554971050.db2.gz DGRRKLATHVHNFZ-FQEVSTJZSA-N 0 0 455.628 4.815 50 30 JJEARN C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1sccc1C#N ZINC000009206414 554975697 /nfs/dbraw/zinc/97/56/97/554975697.db2.gz MSCDXHBUESGVQQ-AWEZNQCLSA-N 0 0 475.555 4.715 50 30 JJEARN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)C[C@@H](C)CC3)cc1 ZINC000009354708 555118948 /nfs/dbraw/zinc/11/89/48/555118948.db2.gz ZKZIDMPKPRIRBL-INIZCTEOSA-N 0 0 459.637 4.808 50 30 JJEARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccccc3C#N)n2CC(C)C)c1 ZINC000009462863 555232170 /nfs/dbraw/zinc/23/21/70/555232170.db2.gz LLMXMZXVPVBALW-UHFFFAOYSA-N 0 0 483.663 4.796 50 30 JJEARN COc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(C#N)c3)nnc2[C@H](C)N2CCCCC2)cc1 ZINC000009465273 555239019 /nfs/dbraw/zinc/23/90/19/555239019.db2.gz QXQAXDDGSYMGFX-RBUKOAKNSA-N 0 0 490.633 4.814 50 30 JJEARN C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nc2scc(-c3cccs3)c2c1=O ZINC000009633516 555337053 /nfs/dbraw/zinc/33/70/53/555337053.db2.gz ZZKIRZNHZSEXAH-UHFFFAOYSA-N 0 0 478.624 4.981 50 30 JJEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1 ZINC000013146818 555346126 /nfs/dbraw/zinc/34/61/26/555346126.db2.gz CCPNBNPNOBGXFV-VVWGVVMKSA-N 0 0 485.656 4.673 50 30 JJEARN COc1ccc(-c2oc(NC(=O)[C@@H](C)NC(=O)c3ccco3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000009640044 555349358 /nfs/dbraw/zinc/34/93/58/555349358.db2.gz BGQKOXMIBIMJQX-MRXNPFEDSA-N 0 0 485.496 4.852 50 30 JJEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)nnc1-c1ccccc1OC ZINC000009641643 555352424 /nfs/dbraw/zinc/35/24/24/555352424.db2.gz GEBBKLGIWKRLMD-GOSISDBHSA-N 0 0 462.619 4.988 50 30 JJEARN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O ZINC000009560051 555355977 /nfs/dbraw/zinc/35/59/77/555355977.db2.gz DBMAUUHZIIONQK-YOEHRIQHSA-N 0 0 486.362 4.566 50 30 JJEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc32)n1C[C@@H]1CCCO1 ZINC000009661948 555366713 /nfs/dbraw/zinc/36/67/13/555366713.db2.gz AIRMAAKHAFRZRL-KRWDZBQOSA-N 0 0 492.992 4.861 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)n2CC(C)C)cc1 ZINC000009665519 555376402 /nfs/dbraw/zinc/37/64/02/555376402.db2.gz JZGFWBARGPNYHK-UHFFFAOYSA-N 0 0 455.971 4.866 50 30 JJEARN CO/N=C/NC(=O)[C@H](c1ccc(Br)cc1)c1ccc(C(=O)c2ccccc2)cc1 ZINC000013399580 555395381 /nfs/dbraw/zinc/39/53/81/555395381.db2.gz OBMZBYYHPJPYDK-NRFANRHFSA-N 0 0 451.320 4.518 50 30 JJEARN COc1cc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000009592360 555407108 /nfs/dbraw/zinc/40/71/08/555407108.db2.gz WGLCTGBLHODFAR-NRFANRHFSA-N 0 0 475.545 4.804 50 30 JJEARN C=CCN(C(=O)c1ccc(OC[C@H]2CCCO2)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000009593786 555409251 /nfs/dbraw/zinc/40/92/51/555409251.db2.gz CWGATGNNEVWQBX-OAQYLSRUSA-N 0 0 498.626 4.604 50 30 JJEARN C=CCN(C(=O)c1ccc(OC[C@@H]2CCCO2)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000009593784 555409321 /nfs/dbraw/zinc/40/93/21/555409321.db2.gz CWGATGNNEVWQBX-NRFANRHFSA-N 0 0 498.626 4.604 50 30 JJEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Br)cc3)[C@H](C(C)=O)[C@](C)(O)C2)cc1 ZINC000009602070 555428228 /nfs/dbraw/zinc/42/82/28/555428228.db2.gz PERIGLDPHXXIIR-KMDXXIMOSA-N 0 0 472.379 4.856 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CSc1nc3ccccc3c(=O)n1-c1ccccc1)CCCC2 ZINC000009619977 555456130 /nfs/dbraw/zinc/45/61/30/555456130.db2.gz WANFQUBQDSARFT-UHFFFAOYSA-N 0 0 472.595 4.928 50 30 JJEARN N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 ZINC000009631716 555461110 /nfs/dbraw/zinc/46/11/10/555461110.db2.gz PKUJRPFOWBPZSG-UHFFFAOYSA-N 0 0 457.534 4.929 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000013550910 555491831 /nfs/dbraw/zinc/49/18/31/555491831.db2.gz GKKGNIJOIHWZAL-HSZRJFAPSA-N 0 0 478.501 4.572 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000013552954 555493230 /nfs/dbraw/zinc/49/32/30/555493230.db2.gz MGCSLUSIEXISEY-QHCPKHFHSA-N 0 0 462.502 4.872 50 30 JJEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2C(F)(F)F)cc(OC)c1OC ZINC000013568619 555506887 /nfs/dbraw/zinc/50/68/87/555506887.db2.gz XUGONZBFCWQZJV-CZUORRHYSA-N 0 0 475.463 4.736 50 30 JJEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1 ZINC000019848628 555510194 /nfs/dbraw/zinc/51/01/94/555510194.db2.gz ZWGWMZAXDWTNAQ-XMMPIXPASA-N 0 0 460.530 4.985 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000019848720 555510552 /nfs/dbraw/zinc/51/05/52/555510552.db2.gz KFJBBIVOKYJZFI-KOSHJBKYSA-N 0 0 450.966 4.941 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000019848714 555510593 /nfs/dbraw/zinc/51/05/93/555510593.db2.gz KFJBBIVOKYJZFI-MHECFPHRSA-N 0 0 450.966 4.941 50 30 JJEARN COc1ccccc1C(=O)COC(=O)CCC(=O)Nc1ccc(C(=O)C=Cc2cccs2)cc1 ZINC000013574950 555513369 /nfs/dbraw/zinc/51/33/69/555513369.db2.gz GROCFBMTIZSBDH-OUKQBFOZSA-N 0 0 477.538 4.798 50 30 JJEARN COc1ccccc1C=CC(=O)c1ccc(N2C(=O)C[C@H](SC(=S)N3CCCCC3)C2=O)cc1 ZINC000013577208 555516856 /nfs/dbraw/zinc/51/68/56/555516856.db2.gz MJJJCUAEAOMXCW-UDFXALJUSA-N 0 0 494.638 4.727 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(CSc2nnc(N)s2)cs1 ZINC000019875029 555524287 /nfs/dbraw/zinc/52/42/87/555524287.db2.gz WNFKDSYKZFENER-SFHVURJKSA-N 0 0 490.676 4.641 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(CSc2nnc(N)s2)cs1 ZINC000019875027 555524319 /nfs/dbraw/zinc/52/43/19/555524319.db2.gz WNFKDSYKZFENER-GOSISDBHSA-N 0 0 490.676 4.641 50 30 JJEARN C=CCOc1c(Cl)cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000019898363 555533845 /nfs/dbraw/zinc/53/38/45/555533845.db2.gz YBHJGFGTQSTWBQ-HXUWFJFHSA-N 0 0 451.906 4.655 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 ZINC000019904476 555536162 /nfs/dbraw/zinc/53/61/62/555536162.db2.gz FYWGCWGUKZSFJN-DWXRJYCRSA-N 0 0 465.546 4.920 50 30 JJEARN COc1ccc(/C=N/n2cnc3c4cc(F)ccc4[nH]c3c2=O)cc1CSc1ccccn1 ZINC000013639064 555546173 /nfs/dbraw/zinc/54/61/73/555546173.db2.gz NOWRCMOWLQYZOJ-KVSWJAHQSA-N 0 0 459.506 4.595 50 30 JJEARN Cc1onc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1COc1ccc([N+](=O)[O-])cc1 ZINC000013641327 555547545 /nfs/dbraw/zinc/54/75/45/555547545.db2.gz XUAMYCKGCIQYFI-LBPRGKRZSA-N 0 0 452.492 4.781 50 30 JJEARN CC1(C)CCC[C@](C)(C#CCN2CCc3ccccc3[C@@H]2CN2C(=O)c3ccccc3C2=O)O1 ZINC000019934045 555551235 /nfs/dbraw/zinc/55/12/35/555551235.db2.gz IVXVPTKNSXUVIX-ABYGYWHVSA-N 0 0 456.586 4.623 50 30 JJEARN COc1ccc(OC)c(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)c1 ZINC000013655483 555554968 /nfs/dbraw/zinc/55/49/68/555554968.db2.gz HLJLWPCKRXPQFP-UUYOSTAYSA-N 0 0 472.902 4.741 50 30 JJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000019997284 555577364 /nfs/dbraw/zinc/57/73/64/555577364.db2.gz VQHWIFWNELUCHP-XMMPIXPASA-N 0 0 483.008 4.764 50 30 JJEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3F)oc21 ZINC000013684457 555578250 /nfs/dbraw/zinc/57/82/50/555578250.db2.gz MWEURDPRVWKNFZ-QFIPXVFZSA-N 0 0 458.445 4.754 50 30 JJEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(OC)c(OC)cc3Cl)C(=O)N2C)cc1 ZINC000013687983 555581148 /nfs/dbraw/zinc/58/11/48/555581148.db2.gz DAEKLLQADUDRPA-YVQDBNNVSA-N 0 0 460.939 4.768 50 30 JJEARN CC(=NN)c1cccc(NC(=O)COc2ccc(-c3n[nH]c(C)c3Oc3ccccc3)c(O)c2)c1 ZINC000013689896 555583541 /nfs/dbraw/zinc/58/35/41/555583541.db2.gz MVTNXTBTQITOSS-MUFRIFMGSA-N 0 0 471.517 4.583 50 30 JJEARN C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000010029244 555600769 /nfs/dbraw/zinc/60/07/69/555600769.db2.gz OGMLXQNSWUGMLN-GFCCVEGCSA-N 0 0 468.560 4.787 50 30 JJEARN COc1ccccc1N1COc2ccc3c(c2C1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C3=O ZINC000013735987 555606067 /nfs/dbraw/zinc/60/60/67/555606067.db2.gz QPWSULZFPKKEDO-JJFYIABZSA-N 0 0 475.497 4.694 50 30 JJEARN CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@@H]1N(O)C(=O)NC1CCCCC1 ZINC000013757101 555610919 /nfs/dbraw/zinc/61/09/19/555610919.db2.gz IUHQJWIGGWCVJW-CNPYVQQSSA-N 0 0 459.012 4.985 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cccc(OC)c1 ZINC000013803978 555622563 /nfs/dbraw/zinc/62/25/63/555622563.db2.gz MVWOOHMPWCYZLW-UHFFFAOYSA-N 0 0 459.369 4.633 50 30 JJEARN COc1cc(/C=N/N=c2\sc3cc(C)ccc3n2Cc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000013939837 555649661 /nfs/dbraw/zinc/64/96/61/555649661.db2.gz XJGDMRZPGFHQOA-HLMATHERSA-N 0 0 462.531 4.920 50 30 JJEARN Cc1ccc(OCC(=O)/N=C2\SCCN2C(=O)COc2ccc(C)c(Cl)c2)cc1Cl ZINC000013946350 555658444 /nfs/dbraw/zinc/65/84/44/555658444.db2.gz WCFLGAMFLBKGOF-FLFQWRMESA-N 0 0 467.374 4.526 50 30 JJEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020171194 555680785 /nfs/dbraw/zinc/68/07/85/555680785.db2.gz WOIVQWXBACNVFR-UDKPXMKSSA-N 0 0 488.628 4.684 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@H]1COc2ccccc2O1 ZINC000014077861 555681083 /nfs/dbraw/zinc/68/10/83/555681083.db2.gz IYSVVJDGTCPTLS-IFXJQAMLSA-N 0 0 456.955 4.749 50 30 JJEARN Cc1ccc(NC(=S)N/N=C/c2c[nH]c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc23)cc1 ZINC000020183301 555690237 /nfs/dbraw/zinc/69/02/37/555690237.db2.gz KLZGJXXBDUOKMT-WGOQTCKBSA-N 0 0 483.663 4.750 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020190515 555691785 /nfs/dbraw/zinc/69/17/85/555691785.db2.gz RLEJERCRTRWKFV-POCHDABASA-N 0 0 485.646 4.719 50 30 JJEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)CSc2nnc3sc4ccccc4n23)c1C#N ZINC000010340647 555693852 /nfs/dbraw/zinc/69/38/52/555693852.db2.gz NWXXHUURGDCGMW-UHFFFAOYSA-N 0 0 458.572 4.954 50 30 JJEARN C#Cc1cccc(NC(=O)CCC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)c1 ZINC000014240265 555741026 /nfs/dbraw/zinc/74/10/26/555741026.db2.gz AWVUQHWCFUCIHC-SANMLTNESA-N 0 0 451.526 4.773 50 30 JJEARN C#CCN(Cc1ccco1)C(=O)c1cc(NC(C)=O)cc2nc(-c3cccc(OC)c3)n(CC)c21 ZINC000014994699 555842761 /nfs/dbraw/zinc/84/27/61/555842761.db2.gz JJALFXGTGZUOPN-UHFFFAOYSA-N 0 0 470.529 4.559 50 30 JJEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)sc2C1 ZINC000012140068 555916677 /nfs/dbraw/zinc/91/66/77/555916677.db2.gz MYTDNQWBOWKTIU-HOTGVXAUSA-N 0 0 457.621 4.560 50 30 JJEARN CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000012140070 555916701 /nfs/dbraw/zinc/91/67/01/555916701.db2.gz RWMFCSKCMIIBII-INIZCTEOSA-N 0 0 459.637 4.808 50 30 JJEARN COc1cccc([C@H](CN2CCN(C(=O)C3CCCCC3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000022655651 555941103 /nfs/dbraw/zinc/94/11/03/555941103.db2.gz CFLCEGRJDJMUIV-MHZLTWQESA-N 0 0 461.606 4.549 50 30 JJEARN Cc1ccc(Sc2ccc([C@@H]3C4C(=O)CC(C)(C)CC4=Nc4nnnn43)cc2[N+](=O)[O-])cc1 ZINC000012528809 555997511 /nfs/dbraw/zinc/99/75/11/555997511.db2.gz KJLDGJFCXLFZBV-OAQYLSRUSA-N 0 0 462.535 4.699 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2[C@H]2CCCC[C@@H]2C)cc1 ZINC000012539314 556012456 /nfs/dbraw/zinc/01/24/56/556012456.db2.gz PEOLQSXHZXHREB-GERBCZOESA-N 0 0 455.628 4.851 50 30 JJEARN N#CCc1ccc(OC[C@@H](O)CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)cc1 ZINC000012548962 556027990 /nfs/dbraw/zinc/02/79/90/556027990.db2.gz IQBGOCGXSQUPNA-OAHLLOKOSA-N 0 0 482.509 4.778 50 30 JJEARN N#Cc1ccc(C(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Br)cc3)CC2)cc1 ZINC000023335671 556045283 /nfs/dbraw/zinc/04/52/83/556045283.db2.gz YJNKABCUEFHNSB-DEOSSOPVSA-N 0 0 460.375 4.868 50 30 JJEARN COc1cccc([C@@H](CN2CCN(C(=O)c3ccccc3Cl)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023431218 556055907 /nfs/dbraw/zinc/05/59/07/556055907.db2.gz JNTIWVPOPWTFBZ-HHHXNRCGSA-N 0 0 490.003 4.936 50 30 JJEARN O=C(N1CCN(c2nc3ccccc3nc2-c2ccccc2)CC1)C(F)(F)C(F)(F)C(F)(F)F ZINC000023446935 556063307 /nfs/dbraw/zinc/06/33/07/556063307.db2.gz DPWZAJKLKDHZER-UHFFFAOYSA-N 0 0 486.391 4.778 50 30 JJEARN Cc1ccc(C#N)c(S(=O)(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000023447705 556063810 /nfs/dbraw/zinc/06/38/10/556063810.db2.gz FLLOSFHUXAEETR-VWLOTQADSA-N 0 0 466.006 4.616 50 30 JJEARN O=S(=O)(/N=C(\c1ccccc1)N(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000012590736 556086597 /nfs/dbraw/zinc/08/65/97/556086597.db2.gz KZPUWBXFRCIUSV-OCEACIFDSA-N 0 0 476.579 4.718 50 30 JJEARN N#Cc1cccnc1N1CCN(C(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc32)CC1 ZINC000023989350 556112725 /nfs/dbraw/zinc/11/27/25/556112725.db2.gz QIRVGIKHPDMLPC-UHFFFAOYSA-N 0 0 459.962 4.846 50 30 JJEARN CC1=CC(=O)C2=C(C)C[C@H](OC(=O)C(c3ccccc3)c3ccccc3)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12 ZINC000012864375 556119958 /nfs/dbraw/zinc/11/99/58/556119958.db2.gz IFLXJELWZXSTOM-IAORCUQYSA-N 0 0 456.538 4.773 50 30 biogenic JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000016212766 556129264 /nfs/dbraw/zinc/12/92/64/556129264.db2.gz QMVNTFASDNSMFH-SANMLTNESA-N 0 0 487.552 4.807 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000016729548 556155175 /nfs/dbraw/zinc/15/51/75/556155175.db2.gz KSSLRCAGWQPXLC-FQEVSTJZSA-N 0 0 462.527 4.754 50 30 JJEARN COC(=O)[C@@H](/C=N/OCc1ccc(Cl)cc1Cl)NC(=O)c1ccc(Cl)cc1Cl ZINC000012950249 556159774 /nfs/dbraw/zinc/15/97/74/556159774.db2.gz BEXIFVOBLOCMIJ-QUFQGFDCSA-N 0 0 464.132 4.774 50 30 JJEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)Nc1ccc(Br)cc1 ZINC000016890305 556170915 /nfs/dbraw/zinc/17/09/15/556170915.db2.gz IQMBWFCJFDTTCS-UHFFFAOYSA-N 0 0 469.364 4.557 50 30 JJEARN COc1ccc(-c2nc(C)c(C(=O)Nc3nc(CN4C[C@@H](C)O[C@H](C)C4)cs3)s2)cc1 ZINC000025059153 556177196 /nfs/dbraw/zinc/17/71/96/556177196.db2.gz USBJWKFFHHQBCF-ZIAGYGMSSA-N 0 0 458.609 4.829 50 30 JJEARN CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)n(-c2cccc(F)c2)n1 ZINC000025148370 556187399 /nfs/dbraw/zinc/18/73/99/556187399.db2.gz IQJSVAICPSZRMV-UHFFFAOYSA-N 0 0 454.461 4.979 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cn2)[C@@H]3c2cccnc2)cc1 ZINC000025783105 556235077 /nfs/dbraw/zinc/23/50/77/556235077.db2.gz GATIQHGWEISXEY-IDISGSTGSA-N 0 0 480.568 4.794 50 30 JJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)sc2C1 ZINC000017246177 556246580 /nfs/dbraw/zinc/24/65/80/556246580.db2.gz XUOHMOJQNJOAFK-BRWVUGGUSA-N 0 0 471.648 4.663 50 30 JJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000026896295 556265425 /nfs/dbraw/zinc/26/54/25/556265425.db2.gz XDMGULPJBODFHB-XMMPIXPASA-N 0 0 475.497 4.640 50 30 JJEARN O=C1Nc2ccc(Br)cc2/C1=C1/S/C(=N\c2ccccc2C(F)(F)F)NC1=O ZINC000017781191 556266501 /nfs/dbraw/zinc/26/65/01/556266501.db2.gz FFPIANHNZAKDBR-YPKPFQOOSA-N 0 0 468.254 4.682 50 30 JJEARN O=c1c(/C=N/NC(=S)Nc2ccccc2)c(Sc2nc3ccccc3s2)nc2ccccn21 ZINC000026965102 556267202 /nfs/dbraw/zinc/26/72/02/556267202.db2.gz YRRFJEZRAXMMRZ-ZVHZXABRSA-N 0 0 488.623 4.776 50 30 JJEARN Cc1cc(C)nc(N=C(Nc2ccc(OCc3ccccc3)cc2)NS(=O)(=O)c2ccccc2)n1 ZINC000018082262 556285165 /nfs/dbraw/zinc/28/51/65/556285165.db2.gz IISUHXRFHJMYIF-UHFFFAOYSA-N 0 0 487.585 4.941 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000027527726 556289298 /nfs/dbraw/zinc/28/92/98/556289298.db2.gz VNKULUGHRDZLJG-ROTUXNKCSA-N 0 0 454.526 4.944 50 30 JJEARN COc1cccc([C@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000027547327 556294858 /nfs/dbraw/zinc/29/48/58/556294858.db2.gz DAMBWDSIQGBXDE-QFIPXVFZSA-N 0 0 454.473 4.589 50 30 JJEARN C=CCN(C(=O)Cc1c(F)cccc1Cl)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000013108478 556305812 /nfs/dbraw/zinc/30/58/12/556305812.db2.gz PIRBYWQXHBBFQT-UHFFFAOYSA-N 0 0 464.971 4.768 50 30 JJEARN COc1cc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3nc(N)nn32)ccc1OCc1ccccc1 ZINC000018200030 556307639 /nfs/dbraw/zinc/30/76/39/556307639.db2.gz IOWWWTODEORSSS-AVRWGWEMSA-N 0 0 499.596 4.925 50 30 JJEARN Cc1cc(C)nc(NC(=NC(=O)NC2CCCCC2)NCCc2c[nH]c3ccc(Cl)cc23)n1 ZINC000018222786 556312795 /nfs/dbraw/zinc/31/27/95/556312795.db2.gz AIDAOUVMDSTHCU-UHFFFAOYSA-N 0 0 468.005 4.871 50 30 JJEARN COC(=O)C(C(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccccc1)=C1Nc2ccccc2N1 ZINC000013116078 556323779 /nfs/dbraw/zinc/32/37/79/556323779.db2.gz XJSJSYGYYZYDNZ-UHFFFAOYSA-N 0 0 497.580 4.826 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccncc3)n1Cc1ccccc1)CCC2 ZINC000013117145 556325829 /nfs/dbraw/zinc/32/58/29/556325829.db2.gz WBWDXRHRCWHLAT-UHFFFAOYSA-N 0 0 472.599 4.541 50 30 JJEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2cccs2)nnc1-c1ccco1 ZINC000013128436 556347594 /nfs/dbraw/zinc/34/75/94/556347594.db2.gz CWAMCVMPBRSRIO-UHFFFAOYSA-N 0 0 466.592 4.689 50 30 JJEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)N2CCN(CCC)CC2)ccc1Cl ZINC000013128537 556347992 /nfs/dbraw/zinc/34/79/92/556347992.db2.gz NNAUXEHVAJCWBW-UHFFFAOYSA-N 0 0 496.460 4.543 50 30 JJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(I)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019535508 556353089 /nfs/dbraw/zinc/35/30/89/556353089.db2.gz HRJBTCZTXKRKKF-IBGZPJMESA-N 0 0 479.358 4.847 50 30 JJEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C)C(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000013133909 556360537 /nfs/dbraw/zinc/36/05/37/556360537.db2.gz TUFGCXHCKNRGAK-HBMCJLEFSA-N 0 0 492.645 4.827 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nc2sc3c(c2c1=O)CCCCC3 ZINC000013133990 556360972 /nfs/dbraw/zinc/36/09/72/556360972.db2.gz JJGKYXUZAKKPDD-INIZCTEOSA-N 0 0 465.644 4.983 50 30 JJEARN C=CCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nc2sc(CC)cc2c1=O ZINC000013134596 556363998 /nfs/dbraw/zinc/36/39/98/556363998.db2.gz PASRYXBBIJSJMD-LJQANCHMSA-N 0 0 485.606 4.659 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000019761653 556367035 /nfs/dbraw/zinc/36/70/35/556367035.db2.gz ZYDAYUVXKISOEX-HXUWFJFHSA-N 0 0 478.383 4.633 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000019770445 556368213 /nfs/dbraw/zinc/36/82/13/556368213.db2.gz OXEITCSEXPPNOJ-QMHKHESXSA-N 0 0 467.949 4.979 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000019771093 556368429 /nfs/dbraw/zinc/36/84/29/556368429.db2.gz DWXRCRJSKZWDSK-VOIUYBSRSA-N 0 0 467.949 4.892 50 30 JJEARN COc1ccc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1COc1cccc2cccnc21 ZINC000032573589 556445266 /nfs/dbraw/zinc/44/52/66/556445266.db2.gz QPJAVYDJGUFPAI-DICXZTSXSA-N 0 0 481.961 4.788 50 30 JJEARN COc1ccc(/C=N\NS(=O)(=O)c2ccc(Br)cc2)cc1CSCc1ccco1 ZINC000032573566 556445286 /nfs/dbraw/zinc/44/52/86/556445286.db2.gz ILWJHXMFPODBRQ-UUYOSTAYSA-N 0 0 495.420 4.797 50 30 JJEARN C=CCN(C(=O)c1csc2c1CCCC2)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000032721682 556475193 /nfs/dbraw/zinc/47/51/93/556475193.db2.gz RMSPBFVQKYNOJY-UHFFFAOYSA-N 0 0 458.630 4.987 50 30 JJEARN N#CCCn1cc(/C=C/C(=O)OCc2cc(=O)n3c4ccccc4sc3n2)c2ccccc21 ZINC000032721594 556475227 /nfs/dbraw/zinc/47/52/27/556475227.db2.gz PSWMHLMNXRBOKE-ZHACJKMWSA-N 0 0 454.511 4.534 50 30 JJEARN C[C@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CCN(c2ccccc2Cl)CC1 ZINC000032819333 556503881 /nfs/dbraw/zinc/50/38/81/556503881.db2.gz KRFITFSKZWCDPX-MRXNPFEDSA-N 0 0 482.934 4.616 50 30 JJEARN N#Cc1ccccc1CSCCNC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000032862328 556514893 /nfs/dbraw/zinc/51/48/93/556514893.db2.gz JNQCWTCGZFBAAZ-UHFFFAOYSA-N 0 0 497.974 4.781 50 30 JJEARN COc1ccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NCCc2c[nH]c3ccccc23)cc1OC ZINC000032943180 556553927 /nfs/dbraw/zinc/55/39/27/556553927.db2.gz AMROOBXOWTVILN-UHFFFAOYSA-N 0 0 499.571 4.584 50 30 biogenic JJEARN COc1cc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2F)cc(OC)c1OC ZINC000032943428 556555106 /nfs/dbraw/zinc/55/51/06/556555106.db2.gz PCJSEIIGYQDJKX-UHFFFAOYSA-N 0 0 490.535 4.773 50 30 JJEARN COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CCc4ccccc43)c3ccccc23)cc1 ZINC000008430669 562939249 /nfs/dbraw/zinc/93/92/49/562939249.db2.gz INQWCQJCCIBZRS-AIIPKAINSA-N 0 0 452.554 4.970 50 30 JJEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(C)\C=C\c3ccc(N(C)C)cc3)S2)cc1 ZINC000008683176 562951741 /nfs/dbraw/zinc/95/17/41/562951741.db2.gz IFHKKRVUCWHOFP-XSJGDDHQSA-N 0 0 493.633 4.547 50 30 JJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1 ZINC000008684042 562951926 /nfs/dbraw/zinc/95/19/26/562951926.db2.gz CWIAOMAXNQJUJI-UHFFFAOYSA-N 0 0 465.600 4.524 50 30 JJEARN CCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000032822162 563109802 /nfs/dbraw/zinc/10/98/02/563109802.db2.gz RJZVWDTYEWCUAR-JOCHJYFZSA-O 0 0 482.619 4.822 50 30 endogenous,in-man JJEARN CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N(CC)c2ccccc2)c1 ZINC000032999689 563110249 /nfs/dbraw/zinc/11/02/49/563110249.db2.gz NOJZKDJNMWIOIS-UHFFFAOYSA-N 0 0 485.631 4.582 50 30 JJEARN CCCCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)c1 ZINC000008384125 569589212 /nfs/dbraw/zinc/58/92/12/569589212.db2.gz NRNJVJGAUKWTRA-DEOSSOPVSA-N 0 0 467.562 4.879 50 30 JJEARN CCOc1cc(/C=C2/C(=N)N3N=C(CC)SC3=NC2=O)ccc1OCc1ccccc1C#N ZINC000008492182 569591825 /nfs/dbraw/zinc/59/18/25/569591825.db2.gz LKFPCEZPPHDOFX-XYSYLGEOSA-N 0 0 459.531 4.565 50 30 JJEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2scc(-c3ccco3)c2c1=O ZINC000008668894 569592854 /nfs/dbraw/zinc/59/28/54/569592854.db2.gz IEQAMZNJVJWPTO-UHFFFAOYSA-N 0 0 483.571 4.611 50 30 JJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000008695053 569593428 /nfs/dbraw/zinc/59/34/28/569593428.db2.gz AMTXBOGXRHSCFJ-QFIPXVFZSA-N 0 0 489.399 4.602 50 30 JJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008695050 569593498 /nfs/dbraw/zinc/59/34/98/569593498.db2.gz LJNVEMBCMNTBDO-RUZDIDTESA-N 0 0 476.617 4.593 50 30 JJEARN COc1ccc(N(CC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)Cc2ccccc2)cc1 ZINC000008728039 569601281 /nfs/dbraw/zinc/60/12/81/569601281.db2.gz VLTGVWJLUIETEP-RUZDIDTESA-N 0 0 472.589 4.810 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2cccc(Cl)c2C)c1C ZINC000032971935 569604061 /nfs/dbraw/zinc/60/40/61/569604061.db2.gz UOLWFFJTNZYRMS-UHFFFAOYSA-N 0 0 481.000 4.838 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(C)c1)Nc1ccc(Br)cc1 ZINC000032972462 569604219 /nfs/dbraw/zinc/60/42/19/569604219.db2.gz GZSJWTMUJQLKSR-UHFFFAOYSA-N 0 0 454.372 4.506 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cc(C)ccc2C)cc1OCC ZINC000032972523 569604385 /nfs/dbraw/zinc/60/43/85/569604385.db2.gz JXTDMCLOIZCUGS-UHFFFAOYSA-N 0 0 477.609 4.849 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(OC)c(OC)c2)c(C)n1 ZINC000032973078 569604709 /nfs/dbraw/zinc/60/47/09/569604709.db2.gz JOINNPQTWDMTBJ-UHFFFAOYSA-N 0 0 463.582 4.634 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2cc(OC)cc(OC)c2)c1C ZINC000032973451 569604926 /nfs/dbraw/zinc/60/49/26/569604926.db2.gz JRMOKEXRYZDZKB-UHFFFAOYSA-N 0 0 484.000 4.631 50 30 JJEARN CCOc1ccc(NC(=NC(=O)c2cccc(Cl)c2)NCCc2c(C)nn(C)c2C)cc1 ZINC000032973496 569605090 /nfs/dbraw/zinc/60/50/90/569605090.db2.gz PFQPAJNQHWYWCW-UHFFFAOYSA-N 0 0 453.974 4.530 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Br)c1)Nc1cc(C)ccc1C ZINC000032973580 569605098 /nfs/dbraw/zinc/60/50/98/569605098.db2.gz DPILURFFGPKGOQ-UHFFFAOYSA-N 0 0 482.426 4.857 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCCc2c(C)nn(C)c2C)Nc2ccc(C)cc2C)cc1OCC ZINC000032973566 569605108 /nfs/dbraw/zinc/60/51/08/569605108.db2.gz JULYZWHUCCBMKC-UHFFFAOYSA-N 0 0 491.636 4.892 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Cl)c1)Nc1ccc(F)c(Cl)c1 ZINC000032973717 569605149 /nfs/dbraw/zinc/60/51/49/569605149.db2.gz DNMTWJWPPIWNSL-UHFFFAOYSA-N 0 0 462.356 4.923 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cc(C)cc(C)c1)Nc1cccc(Br)c1 ZINC000032973853 569605189 /nfs/dbraw/zinc/60/51/89/569605189.db2.gz BKRAOHPWUBSJLQ-UHFFFAOYSA-N 0 0 482.426 4.857 50 30 JJEARN CCOc1ccc(C(=O)C2=CN(c3ccc(N(C)C)cc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984452 569607540 /nfs/dbraw/zinc/60/75/40/569607540.db2.gz CTCNIHGXHJHNKD-UHFFFAOYSA-N 0 0 466.534 4.940 50 30 JJEARN COc1ccc(C(=O)C2=CN(c3ccc(F)cc3)c3cc(F)ccc3S2(=O)=O)cc1OC ZINC000032984517 569607636 /nfs/dbraw/zinc/60/76/36/569607636.db2.gz UWHKXUGJFBJCIM-UHFFFAOYSA-N 0 0 457.454 4.632 50 30 JJEARN COc1ccc(C(=O)Nc2cccc(C(=O)C3=Cc4cc(OC)c(OC)cc4CCN3C)c2)cc1 ZINC000062001465 569610155 /nfs/dbraw/zinc/61/01/55/569610155.db2.gz OSBXGIWGTVRFMK-UHFFFAOYSA-N 0 0 472.541 4.676 50 30 biogenic JJEARN COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(COc5cccc(C)c5)o4)nc3C#N)CC2)cc1 ZINC000033011609 569617237 /nfs/dbraw/zinc/61/72/37/569617237.db2.gz NKJBESKGOYAYID-UHFFFAOYSA-N 0 0 498.539 4.665 50 30 JJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)cc1OC ZINC000064797947 569630518 /nfs/dbraw/zinc/63/05/18/569630518.db2.gz BCFZPYVKOSODOZ-QGZVFWFLSA-N 0 0 455.557 4.628 50 30 JJEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)cc1OCC ZINC000064798486 569630675 /nfs/dbraw/zinc/63/06/75/569630675.db2.gz KYDWKHBGGVFDRZ-IBGZPJMESA-N 0 0 481.595 4.774 50 30 JJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)cc1OC ZINC000064799396 569631114 /nfs/dbraw/zinc/63/11/14/569631114.db2.gz SPMIPGIHIWEZCE-SFHVURJKSA-N 0 0 469.584 4.937 50 30 JJEARN CC(C)Oc1ccc(CNC(=O)c2cccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)c2)cc1 ZINC000064838428 569637069 /nfs/dbraw/zinc/63/70/69/569637069.db2.gz FVGSOOVSIMMRKV-UHFFFAOYSA-N 0 0 498.608 4.730 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000033933380 569638046 /nfs/dbraw/zinc/63/80/46/569638046.db2.gz WIKQDQCTOAGHNF-KXNSMUHISA-N 0 0 455.601 4.893 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000033936026 569638202 /nfs/dbraw/zinc/63/82/02/569638202.db2.gz UJOAYURSDMWSAN-KDLAUNOPSA-N 0 0 467.562 4.971 50 30 JJEARN CN1CCN(C(=O)CSc2nc(-c3ccccc3Cl)cc(-c3ccccc3)c2C#N)CC1 ZINC000034138506 569639587 /nfs/dbraw/zinc/63/95/87/569639587.db2.gz QIBRBFXQBQSNIE-UHFFFAOYSA-N 0 0 463.006 4.807 50 30 JJEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O ZINC000034367175 569640009 /nfs/dbraw/zinc/64/00/09/569640009.db2.gz PTTVGUDRVWHQJS-JYAWBRCSSA-N 0 0 455.580 4.737 50 30 JJEARN C=CCn1c(=O)c2sc(N3CCCCC3)nc2nc1SCC(=O)Nc1ccc(F)cc1Cl ZINC000065320142 569674506 /nfs/dbraw/zinc/67/45/06/569674506.db2.gz ARCUOBAFPNEZQI-UHFFFAOYSA-N 0 0 494.017 4.553 50 30 JJEARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1sc3c(c1C#N)CCC3)CC2 ZINC000035413519 569691974 /nfs/dbraw/zinc/69/19/74/569691974.db2.gz BYECEPOKOFYBDE-DEOSSOPVSA-N 0 0 479.627 4.773 50 30 JJEARN C#CC[C@@H](OC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1ccccn1 ZINC000072232576 569700984 /nfs/dbraw/zinc/70/09/84/569700984.db2.gz KKQXVZGMADQIKD-XMMPIXPASA-N 0 0 452.470 4.693 50 30 JJEARN N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1 ZINC000035671846 569706405 /nfs/dbraw/zinc/70/64/05/569706405.db2.gz JCEOQEDIAGRWNA-NRFANRHFSA-N 0 0 473.360 4.917 50 30 JJEARN Cc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc3c(c2)OCCO3)c1 ZINC000085581414 569711039 /nfs/dbraw/zinc/71/10/39/569711039.db2.gz NCRWTDKHAIUAJB-UHFFFAOYSA-N 0 0 454.530 4.688 50 30 JJEARN C#CCOc1ccc([N+](=O)[O-])c(COC(=O)CC[C@](C)(C#N)SC(=S)c2ccccc2)c1 ZINC000086037124 569716823 /nfs/dbraw/zinc/71/68/23/569716823.db2.gz IOYDTDXAMFFKOA-HSZRJFAPSA-N 0 0 468.556 4.821 50 30 JJEARN CCCc1nc2sc3c(c2c(N2CCN(C(=O)Nc4cccc(C#N)c4)CC2)n1)CC[C@H](C)C3 ZINC000035867524 569717796 /nfs/dbraw/zinc/71/77/96/569717796.db2.gz RDYRZVBOFOPOLO-KRWDZBQOSA-N 0 0 474.634 4.994 50 30 JJEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1 ZINC000095482819 569725044 /nfs/dbraw/zinc/72/50/44/569725044.db2.gz NECFJOOFKMJVEY-DJUDNFEDSA-N 0 0 452.363 4.982 50 30 JJEARN O=C(NC(NN/C(=N/c1ccccc1)C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1ccccc1F ZINC000095537674 569725984 /nfs/dbraw/zinc/72/59/84/569725984.db2.gz FCHQMNAITIGVNY-UHFFFAOYSA-N 0 0 490.301 4.763 50 30 JJEARN O=C(Nc1ccc(C(F)(F)F)cc1)c1nn(-c2ccc(F)cc2F)c(=O)cc1C(F)(F)F ZINC000095538855 569726259 /nfs/dbraw/zinc/72/62/59/569726259.db2.gz BADUOGKYWPRQAC-UHFFFAOYSA-N 0 0 463.284 4.801 50 30 JJEARN C=C(C)C(=O)OC[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095681795 569728579 /nfs/dbraw/zinc/72/85/79/569728579.db2.gz QJNMSQFOKUQZBA-ZCFIWIBFSA-N 0 0 462.202 4.596 50 30 JJEARN COc1cc(/C=C2/CCC/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC ZINC000095614111 569728266 /nfs/dbraw/zinc/72/82/66/569728266.db2.gz OXIWSGTZUCVQPH-BJPQZVBLSA-N 0 0 454.519 4.958 50 30 JJEARN O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095671274 569728470 /nfs/dbraw/zinc/72/84/70/569728470.db2.gz TXGIYYDHRSACPQ-UHFFFAOYSA-N 0 0 482.136 4.591 50 30 JJEARN Cc1cc(C(F)(F)F)cc(=NNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]1 ZINC000095742571 569728726 /nfs/dbraw/zinc/72/87/26/569728726.db2.gz VQQPSBYTWIOYEN-UHFFFAOYSA-N 0 0 467.313 4.752 50 30 JJEARN CCCCCCCN1C(=O)/C(=C/c2c(NCCC)nc3c(C)cccn3c2=O)SC1=S ZINC000095927183 569730452 /nfs/dbraw/zinc/73/04/52/569730452.db2.gz QTRUBQJPUPKHHE-SDXDJHTJSA-N 0 0 458.653 4.996 50 30 JJEARN CN1C(=O)/C(=C2/C(=O)Nc3ccc(I)cc32)S/C1=N/c1ccc(Cl)cc1 ZINC000096533600 569740824 /nfs/dbraw/zinc/74/08/24/569740824.db2.gz SIIXUTLVGPMSBN-VIVHSXHTSA-N 0 0 495.729 4.501 50 30 JJEARN CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=C\C(=O)c3ccc(N4CCOCC4)cc3)o2)cc1 ZINC000096767039 569742901 /nfs/dbraw/zinc/74/29/01/569742901.db2.gz UQXVCWSWZYPGOT-PTNGSMBKSA-N 0 0 494.613 4.710 50 30 JJEARN C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OC ZINC000097466898 569745196 /nfs/dbraw/zinc/74/51/96/569745196.db2.gz KYXIXURJOMNHFA-QJYUKRAPSA-N 0 0 456.951 4.993 50 30 JJEARN CCCCCCCCNC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)c1ccccc1 ZINC000097997935 569749139 /nfs/dbraw/zinc/74/91/39/569749139.db2.gz IEPUTDDBFFQFDX-DEOSSOPVSA-N 0 0 452.595 4.785 50 30 biogenic JJEARN CCc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3cnc4ccccc4n3)cc2)cc1 ZINC000100159649 569754355 /nfs/dbraw/zinc/75/43/55/569754355.db2.gz BCALKRCMDLQBEO-FOCLMDBBSA-N 0 0 458.543 4.802 50 30 JJEARN CCOC(=O)C(=CNc1cc(-c2sccc2-n2c(C)ccc2C)n[nH]1)C(=O)C(F)(F)F ZINC000100205494 569755293 /nfs/dbraw/zinc/75/52/93/569755293.db2.gz OCJIGVMXZPZJKA-RAXLEYEMSA-N 0 0 452.458 4.536 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)cc1)C(=O)c1ccc(F)cc1 ZINC000036045007 569755363 /nfs/dbraw/zinc/75/53/63/569755363.db2.gz DBBUAECZSASXQG-UHFFFAOYSA-N 0 0 468.532 5.254 50 30 JJEARN CCOC(=O)C1=C(Nc2ccccc2Cl)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000036258314 569758901 /nfs/dbraw/zinc/75/89/01/569758901.db2.gz CSXMWQGNIBRKPS-SFQUDFHCSA-N 0 0 475.950 4.909 50 30 JJEARN COC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)SC(=Cc2cc(OC)ccc2OC)C1=O ZINC000036257484 569758949 /nfs/dbraw/zinc/75/89/49/569758949.db2.gz LFZKUISWZFUSRT-GZTJUZNOSA-N 0 0 465.449 4.876 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000036258529 569759069 /nfs/dbraw/zinc/75/90/69/569759069.db2.gz RIGMPWCIRHUTNC-GZTJUZNOSA-N 0 0 465.449 4.963 50 30 JJEARN CCCCCCCCCCCCn1c(N=NCc2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100488599 569761994 /nfs/dbraw/zinc/76/19/94/569761994.db2.gz LZNSCWJNZWDANI-ZXVVBBHZSA-N 0 0 482.629 4.799 50 30 JJEARN C#CCOC[C@H](O)CN(Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316447 569762973 /nfs/dbraw/zinc/76/29/73/569762973.db2.gz PXTMMJFCURSIJX-XMMPIXPASA-N 0 0 485.584 4.833 50 30 JJEARN Cc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)C[C@H](c3ccccc3)CC4)C2=O)cc1 ZINC000100583716 569765316 /nfs/dbraw/zinc/76/53/16/569765316.db2.gz JRRBDYSMVCIOBS-DVECYGJZSA-N 0 0 453.567 4.958 50 30 JJEARN CC(=O)[C@H]1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000100709506 569767325 /nfs/dbraw/zinc/76/73/25/569767325.db2.gz RARPHNYDRKDJSN-VSHGRXIXSA-N 0 0 456.414 4.776 50 30 JJEARN CC1(C)CC(=O)C(C(Nc2sc3c(c2C#N)CCC3)Nc2sc3c(c2C#N)CCC3)C(=O)C1 ZINC000100718592 569767586 /nfs/dbraw/zinc/76/75/86/569767586.db2.gz SNZHNKKSKSQKPU-UHFFFAOYSA-N 0 0 478.643 4.955 50 30 JJEARN C=CCC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346256 569769398 /nfs/dbraw/zinc/76/93/98/569769398.db2.gz HXEGARIXVFXBON-QHCPKHFHSA-N 0 0 453.558 4.888 50 30 JJEARN C=CCNC(CCCCC(NCC=C)=C1C(=O)CC(C)(C)CC1=O)=C1C(=O)CC(C)(C)CC1=O ZINC000100803327 569770489 /nfs/dbraw/zinc/77/04/89/569770489.db2.gz VMGXTQASOJGTJR-UHFFFAOYSA-N 0 0 468.638 4.523 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036346733 569770616 /nfs/dbraw/zinc/77/06/16/569770616.db2.gz VUTVOUWRASTOIE-QHCPKHFHSA-N 0 0 469.532 4.779 50 30 JJEARN CCCCCCCOc1ccc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)cc1OC ZINC000100825300 569771732 /nfs/dbraw/zinc/77/17/32/569771732.db2.gz YGOQBBFKXSHOEJ-HKWRFOASSA-N 0 0 455.605 4.785 50 30 JJEARN Cc1c(=O)c2cccc(-c3nc(C#N)c(NCCCn4ccnc4)o3)c2oc1-c1ccccc1 ZINC000036358040 569772136 /nfs/dbraw/zinc/77/21/36/569772136.db2.gz ZHFVGWMHSRRBQR-UHFFFAOYSA-N 0 0 451.486 4.994 50 30 JJEARN CCCCCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCCCC2)SC1=S ZINC000100854891 569772501 /nfs/dbraw/zinc/77/25/01/569772501.db2.gz WTJDVPRSQJJGHQ-HTXNQAPBSA-N 0 0 470.664 4.856 50 30 JJEARN CCCCCCCCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c1nc1ccccn1c2=O ZINC000100896410 569774741 /nfs/dbraw/zinc/77/47/41/569774741.db2.gz JACWHXIKVAOXEZ-UHFFFAOYSA-N 0 0 478.618 4.630 50 30 JJEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)s1 ZINC000101072468 569781461 /nfs/dbraw/zinc/78/14/61/569781461.db2.gz STFAPHWZLXFTQU-GHNGSUTGSA-N 0 0 484.375 4.539 50 30 JJEARN COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)ccc1OCC(C)C ZINC000101140842 569784334 /nfs/dbraw/zinc/78/43/34/569784334.db2.gz RPVDXHPSKJFZGD-UHFFFAOYSA-N 0 0 459.546 4.790 50 30 biogenic JJEARN CCCCCCCCn1c(=N)c(C(=O)NCc2ccc(F)cc2)cc2c1nc1ccccn1c2=O ZINC000101158210 569784923 /nfs/dbraw/zinc/78/49/23/569784923.db2.gz ODQWKFZPOYAHRQ-UHFFFAOYSA-N 0 0 475.568 4.558 50 30 JJEARN C=CCn1c(SCc2ccc(C(=O)NCc3ccncc3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000037397460 569786749 /nfs/dbraw/zinc/78/67/49/569786749.db2.gz FVXIVYWMPYTOBZ-UHFFFAOYSA-N 0 0 486.557 4.657 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101313584 569792248 /nfs/dbraw/zinc/79/22/48/569792248.db2.gz WUAXQBDYWMFPIY-NPJIAGGLSA-N 0 0 470.525 4.667 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000101313849 569792430 /nfs/dbraw/zinc/79/24/30/569792430.db2.gz XDGYQKDNUYRBLO-IOUQRVAPSA-N 0 0 482.536 4.592 50 30 JJEARN CCCCCCCCn1c(=N)c(C(=O)Nc2cccc(OC)c2)cc2c1nc1ccccn1c2=O ZINC000101346971 569794016 /nfs/dbraw/zinc/79/40/16/569794016.db2.gz LVASGXUYDARCPV-UHFFFAOYSA-N 0 0 473.577 4.750 50 30 JJEARN C=CCNC(=O)c1csc(COc2ccc3c(c2)[C@@H](c2ccc(C)cc2)N(C(=O)CC)CC3)n1 ZINC000037603646 569798016 /nfs/dbraw/zinc/79/80/16/569798016.db2.gz GXHYAPXEFKMPTC-AREMUKBSSA-N 0 0 475.614 4.830 50 30 JJEARN C=CCNC(=O)c1csc(COc2ccc3c(c2)[C@@H](c2cccc(F)c2)N(C(=O)C(C)C)CC3)n1 ZINC000037603788 569798130 /nfs/dbraw/zinc/79/81/30/569798130.db2.gz OTBIYTHXCKDNLG-RUZDIDTESA-N 0 0 493.604 4.907 50 30 JJEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@H](c2ccc(C)cc2)N(C(=O)C2CC2)CC3)o1 ZINC000037608525 569799083 /nfs/dbraw/zinc/79/90/83/569799083.db2.gz GLXRSEYGONZEOE-MHZLTWQESA-N 0 0 470.569 4.967 50 30 JJEARN C=CCNC(=O)c1coc(COc2ccc3c(c2)[C@H](c2cccc(F)c2)N(C(=O)C(C)(C)C)CC3)n1 ZINC000037608539 569799221 /nfs/dbraw/zinc/79/92/21/569799221.db2.gz PNFDEQZSSFHWNR-VWLOTQADSA-N 0 0 491.563 4.829 50 30 JJEARN CC(=O)Nc1ccc(NC2=CC(=NS(=O)(=O)c3cc(C)c(C)cc3C)c3ccccc3C2=O)cc1 ZINC000101507689 569801198 /nfs/dbraw/zinc/80/11/98/569801198.db2.gz GEQJOLCTNNXKNK-KRUMMXJUSA-N 0 0 487.581 4.941 50 30 JJEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101864245 569806507 /nfs/dbraw/zinc/80/65/07/569806507.db2.gz LIAGXIVRRHQKPK-NXLSWJSLSA-N 0 0 487.512 4.647 50 30 JJEARN CCC(=O)N1CCN(c2oc(-c3ccc(COc4ccc5ccccc5c4)o3)nc2C#N)CC1 ZINC000039404142 569809777 /nfs/dbraw/zinc/80/97/77/569809777.db2.gz LAGUEUOUSSFKBH-UHFFFAOYSA-N 0 0 456.502 4.597 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)CC)N2[C@H]1c1ccc(C(C)C)cc1 ZINC000102258209 569811572 /nfs/dbraw/zinc/81/15/72/569811572.db2.gz REPFTVGIQAVCJL-QHCPKHFHSA-N 0 0 453.608 4.983 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102602847 569814567 /nfs/dbraw/zinc/81/45/67/569814567.db2.gz NCVPAVIXXQDQOB-AYWGPLOBSA-N 0 0 474.469 4.628 50 30 JJEARN O=C(Nc1ccccc1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1 ZINC000102652339 569815157 /nfs/dbraw/zinc/81/51/57/569815157.db2.gz OSCLIWCDRQTTCA-XOFWUJAUSA-N 0 0 477.517 4.715 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccn3)N2[C@@H]1c1ccccc1Cl ZINC000102748800 569820558 /nfs/dbraw/zinc/82/05/58/569820558.db2.gz XYZJFLXGEQVJAS-HSZRJFAPSA-N 0 0 495.004 4.746 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccco3)N2[C@@H]1c1cc(C)ccc1C ZINC000102916455 569826758 /nfs/dbraw/zinc/82/67/58/569826758.db2.gz NUMVPUXWNZYGQY-XMMPIXPASA-N 0 0 477.586 4.907 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000102928262 569827081 /nfs/dbraw/zinc/82/70/81/569827081.db2.gz DKMVSFRSRWIUGV-CRJQIMHWSA-N 0 0 479.573 4.503 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1Cl ZINC000102929813 569827807 /nfs/dbraw/zinc/82/78/07/569827807.db2.gz DMMQPWPEHTZURQ-MOBKVPTQSA-N 0 0 483.927 4.586 50 30 JJEARN COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC(=O)N(C)CCC#N)cc1 ZINC000103083733 569832669 /nfs/dbraw/zinc/83/26/69/569832669.db2.gz DRANLTUFLDIIHT-JZJYNLBNSA-N 0 0 469.541 4.649 50 30 JJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc(Cl)c1C ZINC000103649865 569836949 /nfs/dbraw/zinc/83/69/49/569836949.db2.gz RTDFDRIPUPZVIN-YQMDHOPXSA-N 0 0 458.927 4.703 50 30 JJEARN C#CCOc1ccc(C=C2SC(Nc3ccc(OCC)cc3)=C(C(=O)OCC)C2=O)cc1OC ZINC000103771338 569838043 /nfs/dbraw/zinc/83/80/43/569838043.db2.gz IODSEAMGMBLNMQ-CJLVFECKSA-N 0 0 479.554 4.650 50 30 JJEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4cccc(OC)c4)cnn32)cc1 ZINC000044858881 569839489 /nfs/dbraw/zinc/83/94/89/569839489.db2.gz DQDVTHWUNZIDJG-DEOSSOPVSA-N 0 0 472.545 4.811 50 30 JJEARN O=C(N/C(=N/c1ccc(F)c(Cl)c1)NCc1ccncc1)c1cccc(Br)c1 ZINC000045939963 569840334 /nfs/dbraw/zinc/84/03/34/569840334.db2.gz NCLYIGXDSBPNFT-UHFFFAOYSA-N 0 0 461.722 4.844 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2cc(C)ccc2OC)cc1OCC ZINC000045939783 569840362 /nfs/dbraw/zinc/84/03/62/569840362.db2.gz AZTYQSXRZZGKMX-UHFFFAOYSA-N 0 0 462.550 4.594 50 30 JJEARN COc1cc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C(C)C)c2)cc(OC)c1OC ZINC000045940555 569840466 /nfs/dbraw/zinc/84/04/66/569840466.db2.gz QFCRCZGLOQUAQW-UHFFFAOYSA-N 0 0 462.550 4.629 50 30 JJEARN COc1cccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3ccccc3Cl)CC2)c1 ZINC000046022054 569842450 /nfs/dbraw/zinc/84/24/50/569842450.db2.gz SCOANNREGIVHRW-UHFFFAOYSA-N 0 0 478.980 4.837 50 30 JJEARN CC(=O)Nc1cc(C(=O)N=C(NCc2cccnc2)Nc2cccc(Br)c2)ccc1C ZINC000046128536 569844846 /nfs/dbraw/zinc/84/48/46/569844846.db2.gz RKHWZPXUKNERSN-UHFFFAOYSA-N 0 0 480.366 4.509 50 30 JJEARN C=C(C)CN(CC)C(=O)CSC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1 ZINC000104367810 569845411 /nfs/dbraw/zinc/84/54/11/569845411.db2.gz BTWGTKRYCWWOQB-CIAFOILYSA-N 0 0 477.586 4.625 50 30 JJEARN N#C[C@@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 ZINC000049672416 569849918 /nfs/dbraw/zinc/84/99/18/569849918.db2.gz KZKNAHFUQUKMNA-KVACCUTFSA-N 0 0 489.579 4.773 50 30 JJEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1cccc2ccccc21 ZINC000106340739 569854010 /nfs/dbraw/zinc/85/40/10/569854010.db2.gz GXIZBLKOFGGQGM-ICDZXHCJSA-N 0 0 480.520 4.837 50 30 JJEARN Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000137676982 569865137 /nfs/dbraw/zinc/86/51/37/569865137.db2.gz RGHRGTBKBUTSJT-RBZQAINGSA-N 0 0 469.566 4.858 50 30 JJEARN COc1cc([C@@H]2[C@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc(OC)c1OC ZINC000169616583 569868328 /nfs/dbraw/zinc/86/83/28/569868328.db2.gz NJKVAFLMZSCYOK-OYRHQHFDSA-N 0 0 471.557 4.855 50 30 JJEARN Cc1ccc(-c2c(C#N)c(N)nc(SCC(=O)Nc3ccc(C(F)(F)F)cn3)c2C#N)cc1 ZINC000215712099 569877520 /nfs/dbraw/zinc/87/75/20/569877520.db2.gz QCNIFFTVNNNQQY-UHFFFAOYSA-N 0 0 468.464 4.527 50 30 JJEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccccc5[nH]c3=O)CC(=O)O4)C2=O)c1OC ZINC000217948584 569882232 /nfs/dbraw/zinc/88/22/32/569882232.db2.gz AYHMREYQNIQPOI-VLZFXTDASA-N 0 0 495.487 4.603 50 30 JJEARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)c(OC)c1 ZINC000217983544 569882299 /nfs/dbraw/zinc/88/22/99/569882299.db2.gz RVEXUZHEMXJKID-OLRBPVQESA-N 0 0 488.492 4.778 50 30 JJEARN COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5cccc(C)c5[nH]c3=O)CC(=O)O4)C2=O)cc1 ZINC000218013272 569882441 /nfs/dbraw/zinc/88/24/41/569882441.db2.gz VCDZUPMAMINQTM-NVAXRVGSSA-N 0 0 479.488 4.902 50 30 JJEARN COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5ccccc5[nH]c3=O)CC(=O)O4)C2=O)cc1 ZINC000218093231 569882755 /nfs/dbraw/zinc/88/27/55/569882755.db2.gz GKLLNJBWYYSEND-AOOMUMSASA-N 0 0 465.461 4.594 50 30 JJEARN CN1C(=O)/C(=C/c2cn(CC(=O)NC3CCCC3)c3ccccc23)S/C1=N\c1ccccc1 ZINC000225385809 569994376 /nfs/dbraw/zinc/99/43/76/569994376.db2.gz ZSGYZVUERGAECE-YPRVEJFFSA-N 0 0 458.587 4.934 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(OC)c1 ZINC000239030678 570048600 /nfs/dbraw/zinc/04/86/00/570048600.db2.gz CGFOBBSKFYKKAR-CFJRQAHESA-N 0 0 481.589 4.574 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(F)cc1 ZINC000239347386 570051198 /nfs/dbraw/zinc/05/11/98/570051198.db2.gz MUWPSNOHIWEFDT-VSUDMRMVSA-N 0 0 469.553 4.705 50 30 JJEARN CN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1ccc(N2CCOCC2)cc1 ZINC000245228676 570055842 /nfs/dbraw/zinc/05/58/42/570055842.db2.gz BXRKAULGMYMKRX-VDJURDQESA-N 0 0 462.619 4.747 50 30 JJEARN Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]2[C@H]1c1ccccc1 ZINC000245238056 570057325 /nfs/dbraw/zinc/05/73/25/570057325.db2.gz DWFDEZFISNNQOH-VXNXHJTFSA-N 0 0 469.566 4.858 50 30 JJEARN C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000245280751 570061857 /nfs/dbraw/zinc/06/18/57/570061857.db2.gz RPSRGBMHEFOAPL-AOYPEHQESA-N 0 0 495.595 4.657 50 30 JJEARN CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H]1CC[C@H](NC(=O)c2ccccc2)CC1 ZINC000245330403 570066776 /nfs/dbraw/zinc/06/67/76/570066776.db2.gz YDRGKDQUZYVWNX-SDHOMARFSA-N 0 0 469.670 4.976 50 30 JJEARN N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@H](C(=O)NC3CCCCC3)[C@H]2C1 ZINC000247638622 570068622 /nfs/dbraw/zinc/06/86/22/570068622.db2.gz FRYPORHIGFIBRE-WIOPSUGQSA-N 0 0 482.550 4.893 50 30 JJEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000247777310 570069341 /nfs/dbraw/zinc/06/93/41/570069341.db2.gz XWPIVQVLHHEYOD-CHQSNSNVSA-N 0 0 471.919 4.725 50 30 JJEARN N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000247777312 570069476 /nfs/dbraw/zinc/06/94/76/570069476.db2.gz XWPIVQVLHHEYOD-ZOJNDGCKSA-N 0 0 471.919 4.725 50 30 JJEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCCC[C@H]2c2nc3ccccc3s2)c1C#N ZINC000252444448 570080714 /nfs/dbraw/zinc/08/07/14/570080714.db2.gz CWMWMTZTNVXTND-KNQAVFIVSA-N 0 0 477.634 4.931 50 30 JJEARN COc1cc(OC)c(C=NN=Cc2cc(Br)c(OC)cc2OC)cc1Br ZINC000252462509 570081271 /nfs/dbraw/zinc/08/12/71/570081271.db2.gz SWPXAKSLWZOYMJ-UHFFFAOYSA-N 0 0 486.160 4.699 50 30 JJEARN CCOc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(C(=O)OC)cc2)N(C)C1=O ZINC000252589366 570083907 /nfs/dbraw/zinc/08/39/07/570083907.db2.gz AJTBYHGAEAWDCK-OKZFSLEBSA-N 0 0 475.364 4.868 50 30 JJEARN COc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1OCc1c(Cl)cccc1Cl ZINC000252590144 570083940 /nfs/dbraw/zinc/08/39/40/570083940.db2.gz APMQXZZSYCBRJI-UHFFFAOYSA-N 0 0 465.358 4.893 50 30 JJEARN CC(=NNS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)C2CCCCC2)c1 ZINC000252590845 570083994 /nfs/dbraw/zinc/08/39/94/570083994.db2.gz AVYWIZHSOOUNNZ-UHFFFAOYSA-N 0 0 478.412 4.670 50 30 JJEARN CCOc1cc2c(cc1/C=C1\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C1=O)OCO2 ZINC000252595370 570084380 /nfs/dbraw/zinc/08/43/80/570084380.db2.gz CAMATYYYZAVKDI-JAVRNTJISA-N 0 0 452.532 4.597 50 30 JJEARN C=CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(C(=O)OC)cc3)N(C)C2=O)cc1OC ZINC000252602198 570085177 /nfs/dbraw/zinc/08/51/77/570085177.db2.gz FGGBMKOFNFAJGZ-OTXCQBAASA-N 0 0 472.950 4.934 50 30 JJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)SC1=Nc1ccc(C)c(Cl)c1 ZINC000252603452 570085385 /nfs/dbraw/zinc/08/53/85/570085385.db2.gz FRLVPUOHVGALSI-FQEVSTJZSA-N 0 0 455.967 4.997 50 30 JJEARN CCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)SC1=Nc1ccccc1 ZINC000252606182 570085576 /nfs/dbraw/zinc/08/55/76/570085576.db2.gz GQHHRHLEWIIWCT-CLEIAUBXSA-N 0 0 480.327 4.629 50 30 JJEARN COCCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)SC1=Nc1ccccc1 ZINC000252612271 570086298 /nfs/dbraw/zinc/08/62/98/570086298.db2.gz IRKFOPITTAFESY-CWOIWJLQSA-N 0 0 487.581 4.955 50 30 JJEARN COCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Br)SC1=Nc1ccccc1 ZINC000252620332 570087137 /nfs/dbraw/zinc/08/71/37/570087137.db2.gz MBZLZGNSFBBVMA-SYVFOUEHSA-N 0 0 477.380 4.717 50 30 JJEARN Cc1c(/C=C2/SC(=Nc3ccccc3)N(C3CCCC3)C2=O)c2ccccc2n1CC(N)=O ZINC000252620571 570087187 /nfs/dbraw/zinc/08/71/87/570087187.db2.gz MGZPNKXCINPNMX-OYCLJWPKSA-N 0 0 458.587 4.982 50 30 JJEARN Cc1cc(C)n(-c2nc(N=NCc3ccc(Br)cc3)nc(Nc3ccc(C)cc3)n2)n1 ZINC000252624039 570087963 /nfs/dbraw/zinc/08/79/63/570087963.db2.gz PFAOPIGEHAHJGF-UHFFFAOYSA-N 0 0 477.370 4.935 50 30 JJEARN CN(C)N1C(=O)/C(=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)SC1=Nc1ccccc1 ZINC000252626804 570088568 /nfs/dbraw/zinc/08/85/68/570088568.db2.gz RFWUILULVBRIHV-OLZWGXQXSA-N 0 0 499.596 4.631 50 30 JJEARN CCOc1cc(C=NNS(=O)(=O)c2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000252632886 570089529 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CCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(C)\C=C\c3ccc(N(C)C)cc3)S2)cc1 ZINC000096279705 130024179 /nfs/dbraw/zinc/02/41/79/130024179.db2.gz IFHKKRVUCWHOFP-ALTJOLMOSA-N 0 0 493.633 4.547 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000096295621 130051179 /nfs/dbraw/zinc/05/11/79/130051179.db2.gz TUNJOQOCAIIDGQ-QHCPKHFHSA-N 0 0 477.948 4.770 50 30 JJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102401846 130125973 /nfs/dbraw/zinc/12/59/73/130125973.db2.gz CNVSDCJWQUTDDU-IUKMQXEJSA-N 0 0 470.525 4.598 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102436529 130131529 /nfs/dbraw/zinc/13/15/29/130131529.db2.gz ZZUITCGKXQTEJI-AYWGPLOBSA-N 0 0 451.563 4.759 50 30 JJEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1 ZINC000102494522 130149167 /nfs/dbraw/zinc/14/91/67/130149167.db2.gz JWXPCOHLRUPHGO-CJJGVWJISA-N 0 0 497.551 4.876 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102507369 130161834 /nfs/dbraw/zinc/16/18/34/130161834.db2.gz ZPGISTMXJNRMKA-AYWGPLOBSA-N 0 0 451.563 4.759 50 30 JJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102522150 130174249 /nfs/dbraw/zinc/17/42/49/130174249.db2.gz FYQWNIMULKKARD-NKHPTUSLSA-N 0 0 453.538 4.983 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000102525825 130178300 /nfs/dbraw/zinc/17/83/00/130178300.db2.gz MEMNWOWTJRCJCZ-AYWGPLOBSA-N 0 0 479.964 4.837 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000102530750 130184159 /nfs/dbraw/zinc/18/41/59/130184159.db2.gz ILYBECWGNTZGNN-ZHHPLPSFSA-N 0 0 478.501 4.502 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102531340 130184931 /nfs/dbraw/zinc/18/49/31/130184931.db2.gz XCIUAQWYOOZZND-NHFXJNLRSA-N 0 0 468.303 4.673 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000102534216 130188534 /nfs/dbraw/zinc/18/85/34/130188534.db2.gz YQORIEVFHQYPCS-MOBKVPTQSA-N 0 0 493.903 4.664 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000102537028 130191809 /nfs/dbraw/zinc/19/18/09/130191809.db2.gz VLYSHEWAOMXZPC-YDJIHCHBSA-N 0 0 492.553 4.653 50 30 JJEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 ZINC000102549978 130202724 /nfs/dbraw/zinc/20/27/24/130202724.db2.gz ZLDMUZBQAVTVBS-UUALVTFQSA-N 0 0 491.547 4.986 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102567690 130212458 /nfs/dbraw/zinc/21/24/58/130212458.db2.gz UVBQMHGQUKRLQR-SBXHHDGASA-N 0 0 487.508 4.507 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102642125 130229008 /nfs/dbraw/zinc/22/90/08/130229008.db2.gz OIICJZKHDXMTMC-IOUQRVAPSA-N 0 0 468.553 4.698 50 30 JJEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102708594 130254887 /nfs/dbraw/zinc/25/48/87/130254887.db2.gz KUOQHTDSJFGQAB-YDJIHCHBSA-N 0 0 476.554 4.988 50 30 JJEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3F)oc21 ZINC000102743600 130286585 /nfs/dbraw/zinc/28/65/85/130286585.db2.gz YYPWDVGFHMUVHM-MOBKVPTQSA-N 0 0 458.445 4.597 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000102799259 130307457 /nfs/dbraw/zinc/30/74/57/130307457.db2.gz WWQKRXCBNKCITH-LFVOPCPISA-N 0 0 462.527 4.563 50 30 JJEARN CCCCC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O)c1ccccc1 ZINC000102845314 130321624 /nfs/dbraw/zinc/32/16/24/130321624.db2.gz SNMPYZPRAICUQX-NBHLSZMOSA-N 0 0 452.580 4.569 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000102873904 130345707 /nfs/dbraw/zinc/34/57/07/130345707.db2.gz DGKIJJXDSSOQAK-IUKMQXEJSA-N 0 0 489.524 4.737 50 30 JJEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@H]1c1ccccc1 ZINC000102879398 130354105 /nfs/dbraw/zinc/35/41/05/130354105.db2.gz VVFDOALTMWBSSA-NPJIAGGLSA-N 0 0 464.606 4.793 50 30 JJEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccccc1 ZINC000102879399 130354166 /nfs/dbraw/zinc/35/41/66/130354166.db2.gz VVFDOALTMWBSSA-IUKMQXEJSA-N 0 0 464.606 4.793 50 30 JJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000102879115 130354256 /nfs/dbraw/zinc/35/42/56/130354256.db2.gz DBQNALWELZAHMI-WOOAAIBNSA-N 0 0 451.523 4.909 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102879952 130355211 /nfs/dbraw/zinc/35/52/11/130355211.db2.gz GBVDJNIGEGEVKW-NPJIAGGLSA-N 0 0 473.525 4.946 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102883941 130364397 /nfs/dbraw/zinc/36/43/97/130364397.db2.gz FDBASZOBIIAXHK-BGJULJLKSA-N 0 0 460.917 4.680 50 30 JJEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102889253 130370426 /nfs/dbraw/zinc/37/04/26/130370426.db2.gz YSWDHMKQGKVUSG-IUKMQXEJSA-N 0 0 455.510 4.642 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102892602 130374791 /nfs/dbraw/zinc/37/47/91/130374791.db2.gz QDXNFCBIZVGILJ-NXLSWJSLSA-N 0 0 470.481 4.780 50 30 JJEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(C)cc3s2)cc1OC ZINC000033271508 518327900 /nfs/dbraw/zinc/32/79/00/518327900.db2.gz IUYRBLNDCVLYHD-KRWDZBQOSA-N 0 0 458.543 4.594 50 30 JJEARN C#CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(C)c(Cl)c2)cc1OC ZINC000020898703 518328169 /nfs/dbraw/zinc/32/81/69/518328169.db2.gz YURTWZOLBZTOCH-QHCPKHFHSA-N 0 0 467.978 4.938 50 30 JJEARN C#C[C@](C)(CC)NC(=O)c1nn2c(nc(-c3ccccc3OC)cc2C(F)(F)F)c1Cl ZINC000012418534 518356161 /nfs/dbraw/zinc/35/61/61/518356161.db2.gz LXYMBZHDOHQBPJ-HXUWFJFHSA-N 0 0 450.848 4.609 50 30 JJEARN C/C(=N/OCc1nc2c3c(C)c(C)n(-c4cccnc4)c3ncn2n1)c1ccc(Br)cc1 ZINC000009410682 518457227 /nfs/dbraw/zinc/45/72/27/518457227.db2.gz JBXPVYQQMLXZRH-FDVSRXAVSA-N 0 0 490.365 4.783 50 30 JJEARN C/C(=N\NS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)c2csc3c2CCCC3)cc1 ZINC000020159738 518463322 /nfs/dbraw/zinc/46/33/22/518463322.db2.gz GMDVOEGFLJOSMK-CVKSISIWSA-N 0 0 471.579 4.721 50 30 JJEARN C=C(C)CNc1sc(C(=O)Nc2ccc(Br)c(C)c2)c(N)c1C(=O)N1CCCC1 ZINC000003268989 518609603 /nfs/dbraw/zinc/60/96/03/518609603.db2.gz LLCTZEVHIWNDAC-UHFFFAOYSA-N 0 0 477.428 4.878 50 30 JJEARN C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCN(c4ccccc4)CC3)c(C)c2cc1Cl ZINC000009410186 518611033 /nfs/dbraw/zinc/61/10/33/518611033.db2.gz UAECWIXJOANYNQ-UHFFFAOYSA-N 0 0 466.965 4.601 50 30 JJEARN C=CCCC(=O)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2O[C@H]2CCOC2)C1 ZINC000011975857 518694785 /nfs/dbraw/zinc/69/47/85/518694785.db2.gz DIIZXVOXGHIRMM-IBGZPJMESA-N 0 0 450.560 4.818 50 30 JJEARN C=CCC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)Cc1ccco1 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WZFKYSAAMSCNOH-UHFFFAOYSA-N 0 0 472.607 4.601 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@@H](O)CCC ZINC000036309421 518748845 /nfs/dbraw/zinc/74/88/45/518748845.db2.gz UKQMKUDCZGKIEF-GMAHTHKFSA-N 0 0 456.652 4.519 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)NC(C)(C)C ZINC000036122942 518749227 /nfs/dbraw/zinc/74/92/27/518749227.db2.gz MDMMSFTZNDEFJH-NRFANRHFSA-N 0 0 455.624 4.557 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(=O)c1ccc(OC)cc1 ZINC000036119730 518750991 /nfs/dbraw/zinc/75/09/91/518750991.db2.gz KINFMVGUDUYOFN-DEOSSOPVSA-N 0 0 476.598 4.590 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C(=O)Cc1ccccc1 ZINC000036122155 518752852 /nfs/dbraw/zinc/75/28/52/518752852.db2.gz UKCUHGVIEUTCCU-DEOSSOPVSA-N 0 0 474.626 4.819 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)c1cccc(F)c1 ZINC000036121807 518754466 /nfs/dbraw/zinc/75/44/66/518754466.db2.gz GZGPJZUTSLVYKG-HSZRJFAPSA-N 0 0 482.552 4.860 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccccc1)C(=O)c1ccccc1F ZINC000036046115 518758644 /nfs/dbraw/zinc/75/86/44/518758644.db2.gz NGVGIHUOZDCEOE-UHFFFAOYSA-N 0 0 454.505 4.945 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccc(OC)cc2)cn1-c1ccc(OC)cc1)C(=O)c1ccccc1 ZINC000036055646 518758955 /nfs/dbraw/zinc/75/89/55/518758955.db2.gz ZPNPCFXEJYIIPL-UHFFFAOYSA-N 0 0 496.567 4.823 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccc(OC)cc2)cn1-c1ccc(F)cc1)C(=O)Cc1ccccc1 ZINC000036051949 518758998 /nfs/dbraw/zinc/75/89/98/518758998.db2.gz GUNZMVAWRCDSNE-UHFFFAOYSA-N 0 0 498.558 4.883 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)c(F)c1)C(=O)NC(C)(C)C ZINC000036052203 518759558 /nfs/dbraw/zinc/75/95/58/518759558.db2.gz HUZVEGFFLDWGKK-UHFFFAOYSA-N 0 0 463.557 4.921 50 30 JJEARN C=CCN(CC=C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccc(Cl)cc2)C3=O)CC1 ZINC000011785495 518760122 /nfs/dbraw/zinc/76/01/22/518760122.db2.gz MENQPVIYCFIBAM-UHFFFAOYSA-N 0 0 477.992 4.553 50 30 JJEARN C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nc2ccccc2n1CCOC 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C=CCNC(=O)c1ccccc1NC=C1c2ccccc2C(=O)N(c2ccc(C)cc2C)C1=O ZINC000009493351 518937669 /nfs/dbraw/zinc/93/76/69/518937669.db2.gz UHNWVWRHXBPMRS-HAVVHWLPSA-N 0 0 451.526 4.859 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@H]1CCCO1 ZINC000036303019 518988814 /nfs/dbraw/zinc/98/88/14/518988814.db2.gz WYRWFBMOCZCYLH-AZGAKELHSA-N 0 0 491.632 4.772 50 30 JJEARN C=CCOC[C@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302793 518993220 /nfs/dbraw/zinc/99/32/20/518993220.db2.gz OACPVXJBUURGCM-HSZRJFAPSA-N 0 0 477.605 4.764 50 30 JJEARN C=CCOc1cc(Cl)c([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)OCC)cc1OCC ZINC000002114153 519007582 /nfs/dbraw/zinc/00/75/82/519007582.db2.gz KPAKKDNCCLSBAE-QFIPXVFZSA-N 0 0 456.926 4.632 50 30 JJEARN C=CCOc1ccc(-c2nc3s/c(=C/c4ccc(OCCCCC)c(OC)c4)c(=O)n3n2)cc1 ZINC000033168223 519007745 /nfs/dbraw/zinc/00/77/45/519007745.db2.gz GSZPIPREFGBNRW-HAVVHWLPSA-N 0 0 477.586 4.508 50 30 JJEARN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OCC 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/nfs/dbraw/zinc/06/36/99/519063699.db2.gz ZQPXLLPAIJDMOS-SFHVURJKSA-N 0 0 482.527 4.948 50 30 JJEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(OCc2cccc(Cl)c2)cc1 ZINC000046017775 519080160 /nfs/dbraw/zinc/08/01/60/519080160.db2.gz HQHQLXRKJXALEL-IBGZPJMESA-N 0 0 467.978 4.765 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@H](/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccc(Br)cc1-2 ZINC000015016051 519093004 /nfs/dbraw/zinc/09/30/04/519093004.db2.gz XZCBYZQATSBYKS-NFBGWVBBSA-N 0 0 488.323 4.924 50 30 JJEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)N1CCCc2ccccc21 ZINC000002633970 519154929 /nfs/dbraw/zinc/15/49/29/519154929.db2.gz SSCWFVHGYLIUIX-UHFFFAOYSA-N 0 0 463.584 4.976 50 30 JJEARN C=CCn1c(=O)c2cc3c(cc2nc1SCc1nc(-c2cccc(C(F)(F)F)c2)no1)OCO3 ZINC000033130620 519159085 /nfs/dbraw/zinc/15/90/85/519159085.db2.gz VWTKZDXRJFWBDU-UHFFFAOYSA-N 0 0 488.447 4.672 50 30 JJEARN C=CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 ZINC000009262110 519173702 /nfs/dbraw/zinc/17/37/02/519173702.db2.gz LVSZPYXUOPEQLO-UHFFFAOYSA-N 0 0 479.606 4.508 50 30 JJEARN C=CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)N1CCCc2ccccc21 ZINC000009328718 519174264 /nfs/dbraw/zinc/17/42/64/519174264.db2.gz ABSWMULJGBFKPZ-UHFFFAOYSA-N 0 0 496.036 4.679 50 30 JJEARN C=CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)c1ccc(Br)cc1 ZINC000009306248 519174880 /nfs/dbraw/zinc/17/48/80/519174880.db2.gz VJKUREDKTIEUKE-UHFFFAOYSA-N 0 0 499.434 5.000 50 30 JJEARN C=CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccccc1OC ZINC000020274982 519176195 /nfs/dbraw/zinc/17/61/95/519176195.db2.gz WNEBVSUYZUACSG-UHFFFAOYSA-N 0 0 452.624 4.962 50 30 JJEARN C=CCn1c(CN(CC2CC2)C(=O)Nc2ccc(C)cc2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031943 519179268 /nfs/dbraw/zinc/17/92/68/519179268.db2.gz NBMMALXGQLXFHB-UHFFFAOYSA-N 0 0 478.618 4.796 50 30 JJEARN C=CCn1c(CN(Cc2ccco2)C(=O)c2cccc(F)c2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031149 519180650 /nfs/dbraw/zinc/18/06/50/519180650.db2.gz ZMIAJAGTZKPZAL-UHFFFAOYSA-N 0 0 493.560 4.618 50 30 JJEARN C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NCc1cccs1 ZINC000009794065 519183225 /nfs/dbraw/zinc/18/32/25/519183225.db2.gz SCAOPFYSNDDSDS-UHFFFAOYSA-N 0 0 456.637 4.945 50 30 JJEARN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000016399498 519185110 /nfs/dbraw/zinc/18/51/10/519185110.db2.gz PYKXEPKZEKUPBZ-UHFFFAOYSA-N 0 0 467.551 4.607 50 30 JJEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000009442158 519189543 /nfs/dbraw/zinc/18/95/43/519189543.db2.gz TUFGCXHCKNRGAK-NJDAHSKKSA-N 0 0 492.645 4.827 50 30 JJEARN C=CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F ZINC000001109525 519191026 /nfs/dbraw/zinc/19/10/26/519191026.db2.gz YJZUALARZHDWNE-UHFFFAOYSA-N 0 0 494.568 4.913 50 30 JJEARN C=CCn1c(SCC(=O)N(CCC#N)c2ccc(C)cc2)nc2sc(C)c(C)c2c1=O ZINC000009587472 519200033 /nfs/dbraw/zinc/20/00/33/519200033.db2.gz UQFGMAQCXRUIQS-UHFFFAOYSA-N 0 0 452.605 4.608 50 30 JJEARN C=CCn1c(SCC(=O)N2CCOC2=O)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc21 ZINC000009465503 519202747 /nfs/dbraw/zinc/20/27/47/519202747.db2.gz UPTWCKFFLACKEO-UHFFFAOYSA-N 0 0 485.569 4.726 50 30 JJEARN C=CCn1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nc2sc3c(c2c1=O)CCCC3 ZINC000003286534 519204420 /nfs/dbraw/zinc/20/44/20/519204420.db2.gz SORSUZISPVPTQA-HNNXBMFYSA-N 0 0 451.617 4.593 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000009601539 519214508 /nfs/dbraw/zinc/21/45/08/519214508.db2.gz FHGDVJRODQCNFS-UHFFFAOYSA-N 0 0 492.330 4.672 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3 ZINC000001240084 519215633 /nfs/dbraw/zinc/21/56/33/519215633.db2.gz XRDPMQSVJFBJCM-GOSISDBHSA-N 0 0 469.632 4.781 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000002886846 519221283 /nfs/dbraw/zinc/22/12/83/519221283.db2.gz JTUIHVNNUYTDJI-UHFFFAOYSA-N 0 0 495.582 4.714 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)nnc1-c1ccoc1C ZINC000009500654 519225303 /nfs/dbraw/zinc/22/53/03/519225303.db2.gz RKUWTDJNFCQYQU-UHFFFAOYSA-N 0 0 497.602 4.904 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ncc3c(n2)C[C@H](c2ccccc2)CC3=O)nnc1-c1ccccc1 ZINC000001245837 519226976 /nfs/dbraw/zinc/22/69/76/519226976.db2.gz JNBSAKJQITWUBD-FQEVSTJZSA-N 0 0 496.596 4.565 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccccc1C ZINC000009302480 519227526 /nfs/dbraw/zinc/22/75/26/519227526.db2.gz VWYYTWDUARWPCL-UHFFFAOYSA-N 0 0 451.577 4.789 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(OC)c(OC)cc2C)nc2sc3c(c2c1=O)CCCC3 ZINC000000728157 519230019 /nfs/dbraw/zinc/23/00/19/519230019.db2.gz OKJQIHKWWGZDCL-UHFFFAOYSA-N 0 0 470.616 4.823 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nc2sc3c(c2c1=O)CCC3 ZINC000003542860 519230149 /nfs/dbraw/zinc/23/01/49/519230149.db2.gz OEFVERLMEHHWGO-QGZVFWFLSA-N 0 0 483.659 4.705 50 30 JJEARN C=CCn1c(SCc2cn(-c3ccccc3)nc2-c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000009595188 519245580 /nfs/dbraw/zinc/24/55/80/519245580.db2.gz OGEPVUNKRHVXMR-FQEVSTJZSA-N 0 0 491.642 4.511 50 30 JJEARN C=CCn1c(S[C@@H](C(=O)N(C)C)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000009125945 519249118 /nfs/dbraw/zinc/24/91/18/519249118.db2.gz XWWPHJYVIPVINI-FOIQADDNSA-N 0 0 453.633 4.690 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)N(C)CC(=O)Nc2ccccc2CC)nnc1C1CCCCC1 ZINC000009457701 519250320 /nfs/dbraw/zinc/25/03/20/519250320.db2.gz JUVXJGPIAWXVMP-SFHVURJKSA-N 0 0 469.655 4.652 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)nc2ccc(Cl)cc2c1=O ZINC000003446442 519252167 /nfs/dbraw/zinc/25/21/67/519252167.db2.gz LNIXVWJJMZHBNU-JTQLQIEISA-N 0 0 453.873 4.773 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)Nc2cc(Cl)ccc2OC)nc2sc3c(c2c1=O)CCC3 ZINC000009508720 519256927 /nfs/dbraw/zinc/25/69/27/519256927.db2.gz WAEWWAJBXBOPEK-GFCCVEGCSA-N 0 0 476.023 4.914 50 30 JJEARN C=CCn1c2nc(-c3ccc(OC(F)F)c(OC)c3)cc(C(F)(F)F)c2c(=O)[nH]c1=S ZINC000020604634 519271003 /nfs/dbraw/zinc/27/10/03/519271003.db2.gz OGCRNFNJFBQHBS-UHFFFAOYSA-N 0 0 459.396 4.936 50 30 JJEARN CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F ZINC000012402718 519366487 /nfs/dbraw/zinc/36/64/87/519366487.db2.gz IDYFLMJLJOEXSH-RUZDIDTESA-N 0 0 472.507 4.920 50 30 JJEARN CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@]1(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F ZINC000003017759 519366624 /nfs/dbraw/zinc/36/66/24/519366624.db2.gz KKBBGRIOSVHJLX-OAQYLSRUSA-N 0 0 485.289 4.930 50 30 JJEARN CC(=O)Nc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000020575767 519720653 /nfs/dbraw/zinc/72/06/53/519720653.db2.gz DBTNLNOVNNMXHK-NDENLUEZSA-N 0 0 487.990 4.846 50 30 JJEARN CC(=O)Nc1cccc(OCCCNS(=O)(=O)c2ccc(Oc3cccc(Cl)c3C#N)cc2)c1 ZINC000012340428 519745925 /nfs/dbraw/zinc/74/59/25/519745925.db2.gz QJYVDQPCNMWDRW-UHFFFAOYSA-N 0 0 499.976 4.710 50 30 JJEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009411321 519762353 /nfs/dbraw/zinc/76/23/53/519762353.db2.gz FDRDEQXLMJQNBU-DEOSSOPVSA-N 0 0 487.512 4.803 50 30 JJEARN CC(C)c1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009076252 519839541 /nfs/dbraw/zinc/83/95/41/519839541.db2.gz RKSUALAWWBZFRC-WKMZLRSWSA-N 0 0 474.601 4.510 50 30 JJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000009292737 519840272 /nfs/dbraw/zinc/84/02/72/519840272.db2.gz ZLAQDVYDXXWNPA-VWLOTQADSA-N 0 0 470.525 4.755 50 30 JJEARN CCNC(=S)N/N=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c1 ZINC000009235135 519902922 /nfs/dbraw/zinc/90/29/22/519902922.db2.gz RPPHPHSROOUMIG-NUGSKGIGSA-N 0 0 491.289 4.986 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1 ZINC000002055356 519972462 /nfs/dbraw/zinc/97/24/62/519972462.db2.gz TWFWSZGWZDAYGU-HXUWFJFHSA-N 0 0 462.384 4.633 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)cc1 ZINC000019867159 519973653 /nfs/dbraw/zinc/97/36/53/519973653.db2.gz BGVJWEOLVHNTKM-MHECFPHRSA-N 0 0 467.587 4.698 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 ZINC000002788653 519974056 /nfs/dbraw/zinc/97/40/56/519974056.db2.gz ADJDBMQNJGHCIE-HXOBKFHXSA-N 0 0 455.551 4.829 50 30 JJEARN CCCCCCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(OC)c3)S2)cc1OC ZINC000012042393 520103895 /nfs/dbraw/zinc/10/38/95/520103895.db2.gz KZPHPPSZAUNLQZ-NWJFTTBMSA-N 0 0 469.607 4.827 50 30 JJEARN CCCCCCOc1ccc(C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1OC ZINC000024751621 520106673 /nfs/dbraw/zinc/10/66/73/520106673.db2.gz JDYBSMNKPJLKSW-UHFFFAOYSA-N 0 0 478.549 4.736 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@H]2c1ccncc1 ZINC000009781064 520258911 /nfs/dbraw/zinc/25/89/11/520258911.db2.gz IPXSLRIYXWGMTI-IBGZPJMESA-N 0 0 462.550 4.797 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccn1)[C@H]2[C@H]1CC=CCC1 ZINC000009483104 520264872 /nfs/dbraw/zinc/26/48/72/520264872.db2.gz IJYMGSNQNFMACU-MMTVBGGISA-N 0 0 470.617 4.998 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000016156150 520330469 /nfs/dbraw/zinc/33/04/69/520330469.db2.gz CETZUEYNDSXHNI-DEOSSOPVSA-N 0 0 487.512 4.866 50 30 JJEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000009993896 520331476 /nfs/dbraw/zinc/33/14/76/520331476.db2.gz ZUUYZHJDYPYHLM-RUZDIDTESA-N 0 0 472.541 4.966 50 30 JJEARN CCCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=C(C)C=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000016675866 520386852 /nfs/dbraw/zinc/38/68/52/520386852.db2.gz GFZATAMMPFFEPW-IXOSUONRSA-N 0 0 493.633 4.520 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000016806146 520422518 /nfs/dbraw/zinc/42/25/18/520422518.db2.gz SHLDBJZXEPVDEM-RUZDIDTESA-N 0 0 488.540 4.666 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000016733767 520432027 /nfs/dbraw/zinc/43/20/27/520432027.db2.gz FGSKNJXWZAMURZ-NRFANRHFSA-N 0 0 488.378 4.853 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000000995796 520498370 /nfs/dbraw/zinc/49/83/70/520498370.db2.gz MDDSUEKLFWZIBJ-MZNJEOGPSA-N 0 0 465.933 4.993 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(OC)c(Br)c1 ZINC000001130282 520498690 /nfs/dbraw/zinc/49/86/90/520498690.db2.gz JDGFAKQDDYEPBZ-OYHNWAKOSA-N 0 0 486.362 4.975 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 ZINC000016265781 520504427 /nfs/dbraw/zinc/50/44/27/520504427.db2.gz NDZHXORLOUSARU-FGCOXFRFSA-N 0 0 477.532 4.540 50 30 JJEARN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(N(CC)CC)cc2)C1=O ZINC000002089257 520531680 /nfs/dbraw/zinc/53/16/80/520531680.db2.gz IDAIDJNSYDOPKJ-PGMHBOJBSA-N 0 0 464.587 4.703 50 30 JJEARN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O ZINC000009296113 520531717 /nfs/dbraw/zinc/53/17/17/520531717.db2.gz BUQIZIWVKCVNCP-ZHZULCJRSA-N 0 0 490.493 4.716 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000036301349 520535494 /nfs/dbraw/zinc/53/54/94/520535494.db2.gz BKHVDPMXFUDKQA-XMHGGMMESA-N 0 0 485.558 4.655 50 30 JJEARN CCCSC1=N/C(=C\c2cc(I)c(OC(C)=O)c(OCC)c2)C(=O)S1 ZINC000015016625 520546933 /nfs/dbraw/zinc/54/69/33/520546933.db2.gz NCKXZHXXGIKVES-JYRVWZFOSA-N 0 0 491.372 4.729 50 30 JJEARN CCCCN1C(=O)CC[C@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1OC ZINC000021144019 520558651 /nfs/dbraw/zinc/55/86/51/520558651.db2.gz IOZBPYASKSZNSB-WIOPSUGQSA-N 0 0 486.534 4.962 50 30 JJEARN CCOc1cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc(Br)c1OC ZINC000020033855 520776082 /nfs/dbraw/zinc/77/60/82/520776082.db2.gz HIOXYBVIRGVSLL-IBGZPJMESA-N 0 0 484.346 4.598 50 30 JJEARN CCN(CC)S(=O)(=O)c1cc(C(=O)N2/C(=N\Cc3ccccc3)SCC2(C)C)ccc1Cl ZINC000003314558 520780114 /nfs/dbraw/zinc/78/01/14/520780114.db2.gz HDJMSQSFEQBHRN-YYDJUVGSSA-N 0 0 494.082 4.894 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O ZINC000009113405 520780741 /nfs/dbraw/zinc/78/07/41/520780741.db2.gz OXXOALLMTDZTMY-ZHRRBRCNSA-N 0 0 489.996 4.771 50 30 biogenic JJEARN CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000009380444 520783385 /nfs/dbraw/zinc/78/33/85/520783385.db2.gz RISDROIYTQOBTK-VWLOTQADSA-N 0 0 497.588 4.749 50 30 JJEARN CCN(CC)S(=O)(=O)c1ccc(C=CC(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1 ZINC000009952516 520786569 /nfs/dbraw/zinc/78/65/69/520786569.db2.gz SKBWECDJQKPQPX-KPKJPENVSA-N 0 0 478.014 4.509 50 30 JJEARN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 ZINC000025763175 520803182 /nfs/dbraw/zinc/80/31/82/520803182.db2.gz AQIXDMWMMSVQLH-FQEVSTJZSA-N 0 0 456.315 4.590 50 30 JJEARN CCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1F)CC1(CCCCC1)O2 ZINC000020683019 520806131 /nfs/dbraw/zinc/80/61/31/520806131.db2.gz KVGADVJDTBYYTF-SGWCAAJKSA-N 0 0 485.581 4.944 50 30 JJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000004391408 520811865 /nfs/dbraw/zinc/81/18/65/520811865.db2.gz CCJBJDJRNYQRKF-CRICUBBOSA-N 0 0 485.565 4.872 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2F)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000035961618 520825079 /nfs/dbraw/zinc/82/50/79/520825079.db2.gz NAWKOZDWUHCCFG-UAVUOLJFSA-N 0 0 467.562 4.971 50 30 JJEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 ZINC000003098482 520825156 /nfs/dbraw/zinc/82/51/56/520825156.db2.gz KKUYTYAYAYENLY-HSZRJFAPSA-N 0 0 496.357 4.889 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccs2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000036007507 520825492 /nfs/dbraw/zinc/82/54/92/520825492.db2.gz CVNYNFCLNKLLTF-KMEZTADASA-N 0 0 467.562 4.971 50 30 JJEARN CC1=Nc2nc3ccccc3n2[C@H](c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1C(=O)c1ccccc1 ZINC000008815667 520827170 /nfs/dbraw/zinc/82/71/70/520827170.db2.gz JOISKFSGSFWDGN-AREMUKBSSA-N 0 0 495.539 4.953 50 30 JJEARN CCOc1ccc(/C=N/N2C(=O)/C(=C/c3ccc(OCC)c(OC)c3)SC2=S)cc1OC ZINC000015016613 520852762 /nfs/dbraw/zinc/85/27/62/520852762.db2.gz NHKUFXXXIVTUBZ-HWENWYDHSA-N 0 0 472.588 4.737 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)c(OC)c2)cc1C ZINC000009008572 520860161 /nfs/dbraw/zinc/86/01/61/520860161.db2.gz GAAUDFBBERMASQ-DEOSSOPVSA-N 0 0 483.561 4.503 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(F)cc2)cc1C ZINC000009380111 520860978 /nfs/dbraw/zinc/86/09/78/520860978.db2.gz YAYDFDIFBNWSRC-HSZRJFAPSA-N 0 0 455.526 4.928 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)cc2)cc1Cl ZINC000009308860 520876739 /nfs/dbraw/zinc/87/67/39/520876739.db2.gz QAQHDSSPSVAEMP-HSZRJFAPSA-N 0 0 495.963 4.612 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000009043436 520883531 /nfs/dbraw/zinc/88/35/31/520883531.db2.gz KPJSJRRRAAISTJ-NRFANRHFSA-N 0 0 494.569 4.959 50 30 JJEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000016701276 520894348 /nfs/dbraw/zinc/89/43/48/520894348.db2.gz ICNSNLFHJOOFKL-RUZDIDTESA-N 0 0 497.588 4.806 50 30 JJEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000016701273 520897778 /nfs/dbraw/zinc/89/77/78/520897778.db2.gz ICNSNLFHJOOFKL-VWLOTQADSA-N 0 0 497.588 4.806 50 30 JJEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1 ZINC000009353979 520908622 /nfs/dbraw/zinc/90/86/22/520908622.db2.gz CPXUXTHKXQVWMD-BVZFJXPGSA-N 0 0 479.573 4.804 50 30 JJEARN CCOc1ccc(C2=C(C(=O)CC)Sc3nnc(Cc4ccccc4)n3N2C(=O)CC)cc1 ZINC000015881881 520930308 /nfs/dbraw/zinc/93/03/08/520930308.db2.gz JBALITFQLZFKJG-UHFFFAOYSA-N 0 0 462.575 4.596 50 30 JJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009375318 521033723 /nfs/dbraw/zinc/03/37/23/521033723.db2.gz SBWVSLUBNOQJKG-XMMPIXPASA-N 0 0 459.498 4.885 50 30 JJEARN CCOc1ccc(N2C(=O)C[C@H](SC(=NCc3ccc(OC)cc3)Nc3ccccc3)C2=O)cc1 ZINC000016677555 521036209 /nfs/dbraw/zinc/03/62/09/521036209.db2.gz LCPUWHBQLAFFHS-DEOSSOPVSA-N 0 0 489.597 4.937 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000004763233 521237220 /nfs/dbraw/zinc/23/72/20/521237220.db2.gz OVJPPXCLWMJCQJ-WSNNEZGNSA-N 0 0 495.616 4.964 50 30 JJEARN CCCCc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(OCCC)c(OC)c3)NC2=O)cc1 ZINC000011690592 521273605 /nfs/dbraw/zinc/27/36/05/521273605.db2.gz DQROAZPJEOKLBO-OINMWHHXSA-N 0 0 453.608 4.991 50 30 JJEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3cccnc3)sc2c1 ZINC000009969581 521301655 /nfs/dbraw/zinc/30/16/55/521301655.db2.gz DHOSHOPXKHBVQS-JOCHJYFZSA-N 0 0 487.537 4.882 50 30 JJEARN CCOC(=O)c1c(N)n(-c2ccccc2)c2c1[C@@H](c1ccc(Br)cc1)[C@@H](C#N)C(=N)O2 ZINC000009441385 521407205 /nfs/dbraw/zinc/40/72/05/521407205.db2.gz AIJUYGIGGBWQQW-SJORKVTESA-N 0 0 479.334 4.640 50 30 JJEARN CCOc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1 ZINC000004789091 521414345 /nfs/dbraw/zinc/41/43/45/521414345.db2.gz HZQCARLJIULPRI-CFJRQAHESA-N 0 0 481.589 4.574 50 30 JJEARN CCOc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1 ZINC000004789081 521414743 /nfs/dbraw/zinc/41/47/43/521414743.db2.gz HZQCARLJIULPRI-UIDQEFQQSA-N 0 0 481.589 4.574 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009273000 521481569 /nfs/dbraw/zinc/48/15/69/521481569.db2.gz DZDODMCOOINDQK-JOCHJYFZSA-N 0 0 472.453 4.554 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009363553 521481671 /nfs/dbraw/zinc/48/16/71/521481671.db2.gz VJPJYTGPDHUHPR-QHCPKHFHSA-N 0 0 475.472 4.794 50 30 JJEARN CCCN(CCC)S(=O)(=O)c1ccc2c(c1)c(/C=N/NC(=S)Nc1cccc(CC)c1)cn2C ZINC000020183364 521650230 /nfs/dbraw/zinc/65/02/30/521650230.db2.gz NNHBOLDECJHBGA-YZSQISJMSA-N 0 0 499.706 4.872 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2cccc(SC)c2)c(C)n1 ZINC000032973001 521650622 /nfs/dbraw/zinc/65/06/22/521650622.db2.gz PZUWVMDIPHBRLI-UHFFFAOYSA-N 0 0 478.622 4.680 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccccc2OCC)c(C)n1 ZINC000032972783 521650832 /nfs/dbraw/zinc/65/08/32/521650832.db2.gz UHZAVKKOQJYMGC-UHFFFAOYSA-N 0 0 451.546 4.846 50 30 JJEARN COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2ccc(OC(=O)N(C)C)c(OC)c2)ccc1O ZINC000016363096 521906422 /nfs/dbraw/zinc/90/64/22/521906422.db2.gz KIUHGYIWFVURFQ-JFLMPSFJSA-N 0 0 474.517 4.844 50 30 JJEARN COc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009296665 521952722 /nfs/dbraw/zinc/95/27/22/521952722.db2.gz ZMFVEAVWXUMJQJ-KGENOOAVSA-N 0 0 475.482 4.714 50 30 JJEARN COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NN=C1C(=O)CC(C)(C)CC1=O ZINC000012384238 521975475 /nfs/dbraw/zinc/97/54/75/521975475.db2.gz HBAVGYMVIOGMJN-UHFFFAOYSA-N 0 0 490.343 4.758 50 30 JJEARN COc1cc(C=NNc2ccc(Br)cc2)ccc1OCC(=O)NCc1ccccc1 ZINC000013915077 521992805 /nfs/dbraw/zinc/99/28/05/521992805.db2.gz SWUXTWVBMOOPLG-CVKSISIWSA-N 0 0 468.351 4.599 50 30 JJEARN COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)cc(I)c1OC ZINC000009934546 522001763 /nfs/dbraw/zinc/00/17/63/522001763.db2.gz BOWZEXKQVKUKJW-UFFVCSGVSA-N 0 0 452.317 4.871 50 30 JJEARN COc1cc(Br)cc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)c1O ZINC000033290981 522024845 /nfs/dbraw/zinc/02/48/45/522024845.db2.gz RAYFHLFWNLLWLQ-VGOFMYFVSA-N 0 0 484.169 4.817 50 30 JJEARN CN(C)c1ccc(CN=Nc2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)cc1 ZINC000027019644 522133571 /nfs/dbraw/zinc/13/35/71/522133571.db2.gz RQBPOACOYUHZJO-KOEQRZSOSA-N 0 0 483.663 4.887 50 30 JJEARN COc1cc(C(=O)Nc2ccc(C#N)c(Cl)c2)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000014686325 522152952 /nfs/dbraw/zinc/15/29/52/522152952.db2.gz ZVPQLBSHOLPXTI-UHFFFAOYSA-N 0 0 453.857 4.629 50 30 JJEARN COC(=O)c1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc1 ZINC000009547394 522170372 /nfs/dbraw/zinc/17/03/72/522170372.db2.gz BBRBKUGNNJYIHA-BXKMTCNYSA-N 0 0 474.513 4.745 50 30 JJEARN COc1cc(C2=C/C(=C3/N=C(c4cccs4)OC3=O)c3ccccc3O2)ccc1OCC#N ZINC000009409724 522309148 /nfs/dbraw/zinc/30/91/48/522309148.db2.gz RQZZWVTZWWTCLD-QJOMJCCJSA-N 0 0 456.479 4.807 50 30 JJEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@H]2c2cccs2)nc1C ZINC000016275876 522418283 /nfs/dbraw/zinc/41/82/83/522418283.db2.gz WDPBZXKEZRWQOW-QGZVFWFLSA-N 0 0 468.556 4.699 50 30 JJEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@@H]2c2ccccc2)nc1C ZINC000016733632 522418587 /nfs/dbraw/zinc/41/85/87/522418587.db2.gz QGHBRTQFMFCFBG-IBGZPJMESA-N 0 0 462.527 4.638 50 30 JJEARN COc1cc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)cc1OC ZINC000009486600 522833172 /nfs/dbraw/zinc/83/31/72/522833172.db2.gz UTQFPUUAAXRLTA-IZHWHUGBSA-N 0 0 462.502 4.673 50 30 JJEARN COc1cc(OC)c([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(F)cc4)nn32)cc1OC ZINC000009597513 522834304 /nfs/dbraw/zinc/83/43/04/522834304.db2.gz IHHODKNOLGIGNT-QHCPKHFHSA-N 0 0 496.564 4.757 50 30 JJEARN COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(C(C)(C)C)cc2)N2N=NNC2=N1 ZINC000010231950 522863202 /nfs/dbraw/zinc/86/32/02/522863202.db2.gz ONVAYMFNDHCZNI-IBGZPJMESA-N 0 0 451.914 4.546 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(OC)cc2)o1 ZINC000002776530 522878306 /nfs/dbraw/zinc/87/83/06/522878306.db2.gz FRACAFUTYQRJPM-DEOSSOPVSA-N 0 0 451.519 4.644 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019771078 522880210 /nfs/dbraw/zinc/88/02/10/522880210.db2.gz OBJLGBIWIQHYBL-OYHNWAKOSA-N 0 0 452.894 4.783 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1coc2ccc(C)cc2c1=O ZINC000013568472 522883606 /nfs/dbraw/zinc/88/36/06/522883606.db2.gz HOGFEANMMSUEHL-XHCCPWGMSA-N 0 0 498.579 4.702 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Br)OCO2 ZINC000000822065 522883641 /nfs/dbraw/zinc/88/36/41/522883641.db2.gz NLTGOCIIMOJABL-IQMFZBJNSA-N 0 0 496.357 4.712 50 30 JJEARN COc1cc([C@@H]2C(C(=O)c3cccs3)C(C(F)(F)F)=Nc3ncnn32)ccc1OC(F)F ZINC000020613936 522918050 /nfs/dbraw/zinc/91/80/50/522918050.db2.gz VNCIPLHVTZUDRT-CQSZACIVSA-N 0 0 472.395 4.664 50 30 JJEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000009313048 522918729 /nfs/dbraw/zinc/91/87/29/522918729.db2.gz NLMXJSSXCHRBKO-WGDIFIGCSA-N 0 0 485.536 4.545 50 30 biogenic JJEARN COCc1cc(C)nc2sc3c(nc(CC(C)C)n(/N=C/c4ccc(OC)cc4)c3=O)c21 ZINC000012445628 522918832 /nfs/dbraw/zinc/91/88/32/522918832.db2.gz XZTGYSZOBNLRGW-BRJLIKDPSA-N 0 0 450.564 4.550 50 30 JJEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O ZINC000009312984 522918979 /nfs/dbraw/zinc/91/89/79/522918979.db2.gz RCBKGRHRMFOMOX-IVCQMTBJSA-N 0 0 471.509 4.503 50 30 JJEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc(OC)c1OC ZINC000009237685 522922326 /nfs/dbraw/zinc/92/23/26/522922326.db2.gz VJMCUFWEJWKAIX-JOCHJYFZSA-N 0 0 478.574 4.618 50 30 JJEARN COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000009280995 522955102 /nfs/dbraw/zinc/95/51/02/522955102.db2.gz DKWOLZGBSVLMAR-VWLOTQADSA-N 0 0 488.540 4.609 50 30 JJEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)c(OC)c2)ccc1O ZINC000033321124 522958397 /nfs/dbraw/zinc/95/83/97/522958397.db2.gz WQYMJXQIKFTNOC-GYCJOSAFSA-N 0 0 462.502 4.673 50 30 JJEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(Cl)cc4)CC3)c2cc1OC ZINC000044167500 523070736 /nfs/dbraw/zinc/07/07/36/523070736.db2.gz MWOBWDGWKKMJKN-UHFFFAOYSA-N 0 0 450.926 4.632 50 30 JJEARN COc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)c3ccccc3n2)cc1OC ZINC000010382936 523104741 /nfs/dbraw/zinc/10/47/41/523104741.db2.gz YRIJUUXTEWITSZ-GOSISDBHSA-N 0 0 487.556 4.807 50 30 JJEARN COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)cc1OC ZINC000009319453 523227637 /nfs/dbraw/zinc/22/76/37/523227637.db2.gz NYUVVGHBDNQQOX-JOCHJYFZSA-N 0 0 482.540 4.976 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccc(F)cc3)n2CC(C)C)cc1 ZINC000009962187 523258445 /nfs/dbraw/zinc/25/84/45/523258445.db2.gz AUKFOEAGHHNQSS-UHFFFAOYSA-N 0 0 467.570 4.788 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C3CC3)n2-c2ccccc2C(C)C)cc1 ZINC000003349882 523259393 /nfs/dbraw/zinc/25/93/93/523259393.db2.gz HRAJANXANKYHQU-AREMUKBSSA-N 0 0 475.618 4.967 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009019820 523280471 /nfs/dbraw/zinc/28/04/71/523280471.db2.gz UFUAMCPOIBPPKC-HSZRJFAPSA-N 0 0 482.533 4.553 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3C)cc2)[C@H]1c1ccncc1 ZINC000009424413 523282363 /nfs/dbraw/zinc/28/23/63/523282363.db2.gz FLAWIAALTJYJSC-RUZDIDTESA-N 0 0 472.541 4.584 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000016806151 523282757 /nfs/dbraw/zinc/28/27/57/523282757.db2.gz ZFDRTVVVBNRQFQ-BXKMTCNYSA-N 0 0 463.574 4.922 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc2ccccc21 ZINC000016286263 523283081 /nfs/dbraw/zinc/28/30/81/523283081.db2.gz AGUQRRUDQWQFKF-GKVSMKOHSA-N 0 0 457.526 4.778 50 30 JJEARN COc1ccc(-n2ccnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)cc1 ZINC000009467115 523337040 /nfs/dbraw/zinc/33/70/40/523337040.db2.gz CQOCRTMIOCSZLL-UHFFFAOYSA-N 0 0 461.547 4.543 50 30 JJEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N(CCC#N)c2ccccc2)c1 ZINC000003307134 523346807 /nfs/dbraw/zinc/34/68/07/523346807.db2.gz YNMOKFHVXINGIM-UHFFFAOYSA-N 0 0 467.978 4.721 50 30 JJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4c(OC)cccc4OC)ccc3C2=O)c(OC)c1OC ZINC000011869611 523421121 /nfs/dbraw/zinc/42/11/21/523421121.db2.gz SZYRKOOIEWOVRT-XKZIYDEJSA-N 0 0 492.480 4.565 50 30 biogenic JJEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[N@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c(OC)c1OC ZINC000020610679 523421261 /nfs/dbraw/zinc/42/12/61/523421261.db2.gz VPQPGJTXWKINJI-ZOJNTWNKSA-N 0 0 453.535 4.512 50 30 biogenic JJEARN COc1ccc(/C=N/N=C2/S/C(=C\c3ccc(OC)cc3)C(=O)N2c2ccc(O)cc2)cc1 ZINC000009075421 523440098 /nfs/dbraw/zinc/44/00/98/523440098.db2.gz LLLJNJLLZMJIGO-GRBWBUGLSA-N 0 0 459.527 4.920 50 30 JJEARN COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccccc2)cc1 ZINC000009358102 523451646 /nfs/dbraw/zinc/45/16/46/523451646.db2.gz XCCFIGMDZNBJLG-VELKRQBGSA-N 0 0 479.496 4.675 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000009353802 523568398 /nfs/dbraw/zinc/56/83/98/523568398.db2.gz BACQPAZNTLSGPF-HXUWFJFHSA-N 0 0 450.516 4.560 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(F)c2)Nc2ccc(F)c(Cl)c2)c1C ZINC000032973398 523634496 /nfs/dbraw/zinc/63/44/96/523634496.db2.gz MYYTVZYEYWTJCP-UHFFFAOYSA-N 0 0 459.928 4.892 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cccc(SC)c2)c1C ZINC000032971599 523639371 /nfs/dbraw/zinc/63/93/71/523639371.db2.gz SZMHTGSSXYUWHW-UHFFFAOYSA-N 0 0 464.639 4.706 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(C)c2)Nc2cccc(Br)c2)c1C ZINC000032971920 523639544 /nfs/dbraw/zinc/63/95/44/523639544.db2.gz ISLXGKYNMOAIQJ-UHFFFAOYSA-N 0 0 468.399 4.989 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(Cl)c2)Nc2cc(C)ccc2OC)c1C ZINC000032971702 523640620 /nfs/dbraw/zinc/64/06/20/523640620.db2.gz QYKDVLHWFBPYAB-UHFFFAOYSA-N 0 0 453.974 4.888 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(Br)c1 ZINC000012385037 523669251 /nfs/dbraw/zinc/66/92/51/523669251.db2.gz QXIRLBSFTVBOHY-ZPDQPEGFSA-N 0 0 471.351 4.689 50 30 JJEARN COc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc1OC ZINC000009034102 523773816 /nfs/dbraw/zinc/77/38/16/523773816.db2.gz KIVUMGDIAHWPKF-WUXMJOGZSA-N 0 0 478.497 4.845 50 30 biogenic JJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)cc1 ZINC000011869075 523774859 /nfs/dbraw/zinc/77/48/59/523774859.db2.gz DHZLWRUVKSCJSD-NHDPSOOVSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN COCCN1C(=O)/C(=C\c2cc(Br)cc(OC)c2OC)S/C1=N\c1ccccc1 ZINC000009311544 523787652 /nfs/dbraw/zinc/78/76/52/523787652.db2.gz IVIOYKGOUFJZLR-HPJGCCTDSA-N 0 0 477.380 4.717 50 30 JJEARN COCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000016734120 523790572 /nfs/dbraw/zinc/79/05/72/523790572.db2.gz YBAZQZQVMDDLCO-QHCPKHFHSA-N 0 0 487.980 4.998 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1F ZINC000009461017 523794813 /nfs/dbraw/zinc/79/48/13/523794813.db2.gz GTOYDTLNCJVXAR-VWLOTQADSA-N 0 0 475.516 4.938 50 30 JJEARN COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1OC ZINC000009846308 523946458 /nfs/dbraw/zinc/94/64/58/523946458.db2.gz WFIMMYKNCVEDMD-MLNTVTBVSA-N 0 0 489.597 4.907 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cccs1 ZINC000002758793 523969365 /nfs/dbraw/zinc/96/93/65/523969365.db2.gz SWIJNQFWJWRKED-WNSKOXEYSA-N 0 0 457.979 4.953 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000015276835 523969517 /nfs/dbraw/zinc/96/95/17/523969517.db2.gz DUXBUVLTCXRQTF-UZUQRXQVSA-N 0 0 482.558 4.516 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(Cl)cc1 ZINC000002758757 523969687 /nfs/dbraw/zinc/96/96/87/523969687.db2.gz QUAJNIPFRKGSPX-BVZFJXPGSA-N 0 0 481.976 4.900 50 30 JJEARN CCc1cccc(/N=C(/NC(=O)c2ccc(OC)cc2)N2CCN(c3ccccc3OC)CC2)c1 ZINC000015729102 524061935 /nfs/dbraw/zinc/06/19/35/524061935.db2.gz ZKODLZOMUFRFCB-UHFFFAOYSA-N 0 0 472.589 4.506 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000015799770 524109494 /nfs/dbraw/zinc/10/94/94/524109494.db2.gz BGLMZTYFXLQREZ-JOCHJYFZSA-N 0 0 475.570 4.920 50 30 JJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2coc3ccc(C)cc3c2=O)cc1 ZINC000008426810 524110559 /nfs/dbraw/zinc/11/05/59/524110559.db2.gz WMMLMDUNFLETSE-SANMLTNESA-N 0 0 485.536 4.821 50 30 JJEARN Cc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc3ccccc3c2=O)c1 ZINC000002623941 524138143 /nfs/dbraw/zinc/13/81/43/524138143.db2.gz PDRKPCFHRMHAPC-UHFFFAOYSA-N 0 0 472.545 4.872 50 30 JJEARN COc1cccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)c1 ZINC000017242691 524172833 /nfs/dbraw/zinc/17/28/33/524172833.db2.gz QPKHQXJBJCYIBO-QHCPKHFHSA-N 0 0 490.560 4.638 50 30 JJEARN COc1ccccc1/C=C/C=C1\Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc2C1=O ZINC000009547595 524315830 /nfs/dbraw/zinc/31/58/30/524315830.db2.gz YEYLQSTZVNHLEA-WDJNEDGGSA-N 0 0 452.459 4.774 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009370850 524387011 /nfs/dbraw/zinc/38/70/11/524387011.db2.gz MTCCUUIYGMWONI-QSRZORIUSA-N 0 0 457.482 4.592 50 30 JJEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)/C=C\c3cccc(Br)c3)sc2C1 ZINC000035199878 524432912 /nfs/dbraw/zinc/43/29/12/524432912.db2.gz JWHYLFHCCJETAL-WOLRVDTOSA-N 0 0 459.365 4.702 50 30 JJEARN COc1ccccc1NC=C1C(=O)c2sccc2N(Cc2ccc(Cl)cc2)S1(=O)=O ZINC000020575728 524534288 /nfs/dbraw/zinc/53/42/88/524534288.db2.gz HQZKPNMPFQTHMU-UNOMPAQXSA-N 0 0 460.964 4.896 50 30 JJEARN COc1ccccc1N1CCN(/C(=N\c2ccccc2)NC(=O)c2ccc(Br)cc2)CC1 ZINC000032946212 524541506 /nfs/dbraw/zinc/54/15/06/524541506.db2.gz SYWKCDRCVOBFTP-UHFFFAOYSA-N 0 0 493.405 4.697 50 30 JJEARN Cc1cccc(N2CCN(C(Nc3ccc(C(=O)[O-])cc3)=[NH+]Cc3ccc(F)cc3)CC2)c1C ZINC000015782775 524544108 /nfs/dbraw/zinc/54/41/08/524544108.db2.gz YYLRMIHONFNWGK-UHFFFAOYSA-N 0 0 460.553 4.740 50 30 JJEARN Cc1cccc(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]Cc3ccc(F)cc3)C[C@@H]2C)c1 ZINC000015786631 524544202 /nfs/dbraw/zinc/54/42/02/524544202.db2.gz HMJDCIODPMTQHI-FQEVSTJZSA-N 0 0 460.553 4.820 50 30 JJEARN Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)Nc3cccc(C#N)c3)c2)cc1 ZINC000033037929 524562502 /nfs/dbraw/zinc/56/25/02/524562502.db2.gz YCFRDQYATCMZOB-UHFFFAOYSA-N 0 0 481.581 4.713 50 30 JJEARN COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)cc1 ZINC000002543224 524664480 /nfs/dbraw/zinc/66/44/80/524664480.db2.gz OTONUQVZOIQTDN-AFUMVMLFSA-N 0 0 469.950 4.897 50 30 JJEARN COc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCC(=O)c3ccccc3)nn21 ZINC000020850157 524804878 /nfs/dbraw/zinc/80/48/78/524804878.db2.gz FCVDQVJZTMTGKF-QHCPKHFHSA-N 0 0 474.586 4.920 50 30 JJEARN COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1 ZINC000036020185 524899995 /nfs/dbraw/zinc/89/99/95/524899995.db2.gz OYNDJUQDHIVXHC-ZONZVBGPSA-N 0 0 461.521 4.988 50 30 JJEARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c(Br)c1 ZINC000000844719 524927595 /nfs/dbraw/zinc/92/75/95/524927595.db2.gz OSWAOUFHJSHFRE-FGEXJBCWSA-N 0 0 472.338 4.507 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000009374500 524978167 /nfs/dbraw/zinc/97/81/67/524978167.db2.gz HKLXYZIPVZNAGZ-FYSMJZIKSA-N 0 0 470.481 4.697 50 30 JJEARN COc1ccc(OCc2nnc(SCC(=O)[C@@H](C#N)c3nc(C)cs3)n2-c2ccccc2)cc1 ZINC000009464902 524978253 /nfs/dbraw/zinc/97/82/53/524978253.db2.gz NAJXGXCVGLAEKP-HXUWFJFHSA-N 0 0 491.598 4.588 50 30 JJEARN Cc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1cccnc1 ZINC000002622956 525024895 /nfs/dbraw/zinc/02/48/95/525024895.db2.gz QYHCKUBJXXFDHQ-UHFFFAOYSA-N 0 0 472.549 4.816 50 30 JJEARN C[C@](C#N)(NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1)C1CC1 ZINC000009503306 525137503 /nfs/dbraw/zinc/13/75/03/525137503.db2.gz RJSDSPDTWSGBPR-OAQYLSRUSA-N 0 0 476.389 4.794 50 30 JJEARN C[C@@H]1C[C@@H](C)CN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1 ZINC000009355009 525208542 /nfs/dbraw/zinc/20/85/42/525208542.db2.gz CNDWBKIYZKXJNT-HBGIEXGCSA-N 0 0 458.967 4.571 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Cl ZINC000020562221 525219895 /nfs/dbraw/zinc/21/98/95/525219895.db2.gz GAXMHUONIAMNEC-OPAMFIHVSA-N 0 0 459.970 4.675 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000009375143 525221284 /nfs/dbraw/zinc/22/12/84/525221284.db2.gz QKECUFQLTFHGGC-XRHLQHRESA-N 0 0 499.563 4.848 50 30 biogenic JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009243367 525223910 /nfs/dbraw/zinc/22/39/10/525223910.db2.gz BBKUZDGSRUPTFI-XMMPIXPASA-N 0 0 470.481 4.936 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000009071001 525225713 /nfs/dbraw/zinc/22/57/13/525225713.db2.gz MTPWHDRLTGBLCB-GOSISDBHSA-N 0 0 456.545 4.622 50 30 JJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)c(OC)c1OC ZINC000013553093 525277995 /nfs/dbraw/zinc/27/79/95/525277995.db2.gz GFAJWSBLRKMOSQ-OYHNWAKOSA-N 0 0 462.502 4.673 50 30 JJEARN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000016736704 525381999 /nfs/dbraw/zinc/38/19/99/525381999.db2.gz MWXSAVYXVUUFIY-RFYAYMHSSA-N 0 0 469.537 4.924 50 30 JJEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1 ZINC000021775349 525392332 /nfs/dbraw/zinc/39/23/32/525392332.db2.gz UHRVBPLRYXWNNA-QHCPKHFHSA-N 0 0 460.509 4.941 50 30 JJEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)cc1 ZINC000009731812 525394483 /nfs/dbraw/zinc/39/44/83/525394483.db2.gz BUNNIYJZPNLFJD-QHCPKHFHSA-N 0 0 490.560 4.638 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(O)cc2)cc1OC ZINC000000870735 525397625 /nfs/dbraw/zinc/39/76/25/525397625.db2.gz AEEOZNGYJGDXJS-HRFSGMKKSA-N 0 0 491.584 4.970 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccccn2)OCO4)cc1OC ZINC000018199763 525397866 /nfs/dbraw/zinc/39/78/66/525397866.db2.gz WBXXCWNZHUWSBS-AKJBCIBTSA-N 0 0 456.498 4.786 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3cc(F)cc(F)c3)C2)cc1 ZINC000009189971 525399375 /nfs/dbraw/zinc/39/93/75/525399375.db2.gz NQGMUMBFFCSXPK-MPBGBICISA-N 0 0 476.405 4.999 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@@H]3c3cccnc3)C2)cc1OC ZINC000009243503 525399530 /nfs/dbraw/zinc/39/95/30/525399530.db2.gz HWSMKQWYEDMHKF-WXTAPIANSA-N 0 0 452.514 4.864 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)c(OC)c2OC)cc1 ZINC000009420311 525401645 /nfs/dbraw/zinc/40/16/45/525401645.db2.gz IVRYPUUHOLKLKJ-WAIKUNEKSA-N 0 0 476.529 4.976 50 30 JJEARN COc1ccc([C@H]2c3c4nc(COc5ccccc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002406340 525441211 /nfs/dbraw/zinc/44/12/11/525441211.db2.gz TWHCORLXKZTFFV-HSZRJFAPSA-N 0 0 482.540 4.879 50 30 JJEARN COc1ccc([C@H]2c3c4nc(-c5ccco5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002400462 525441306 /nfs/dbraw/zinc/44/13/06/525441306.db2.gz OKKQHQVFILNXBK-HXUWFJFHSA-N 0 0 472.501 4.569 50 30 JJEARN Cc1ccc(S(=O)(=O)N=C(Nc2ccccc2I)c2ccc(F)cc2)cc1 ZINC000016319462 525482806 /nfs/dbraw/zinc/48/28/06/525482806.db2.gz QDEMOKFJSRIHEW-UHFFFAOYSA-N 0 0 494.329 4.986 50 30 JJEARN Cc1ccc(S(=O)(=O)NC2(P(=O)(OC(C)C)OC(C)C)C=C(Cl)C(=O)C(Cl)=C2)cc1 ZINC000003123835 525560998 /nfs/dbraw/zinc/56/09/98/525560998.db2.gz QOPXJRMHNVUWPN-UHFFFAOYSA-N 0 0 496.349 4.841 50 30 JJEARN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)Nc1ccc(F)cc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036164226 525581261 /nfs/dbraw/zinc/58/12/61/525581261.db2.gz LIKJRLREJLZRDQ-AREMUKBSSA-N 0 0 488.544 4.686 50 30 JJEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)c1C#N ZINC000016632057 525681770 /nfs/dbraw/zinc/68/17/70/525681770.db2.gz NTXORAKEHWIAHL-INIZCTEOSA-N 0 0 480.590 4.710 50 30 JJEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nccn2-c2ccc(C)c(C)c2)c1C#N ZINC000009731688 525683371 /nfs/dbraw/zinc/68/33/71/525683371.db2.gz IIWFGHDQPNPRJX-OAQYLSRUSA-N 0 0 463.607 4.689 50 30 JJEARN COc1cccc(-n2c(C)c(C)c3c4nc(CO/N=C/c5ccc(Cl)cc5)nn4cnc32)c1 ZINC000009419745 525744114 /nfs/dbraw/zinc/74/41/14/525744114.db2.gz GVYJDJPLOVPELM-KKMKTNMSSA-N 0 0 460.925 4.898 50 30 JJEARN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000008896124 525782705 /nfs/dbraw/zinc/78/27/05/525782705.db2.gz BFCZQYTVVHOXPY-OAQYLSRUSA-N 0 0 479.330 4.631 50 30 JJEARN Cc1ccsc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn21 ZINC000009236327 525891472 /nfs/dbraw/zinc/89/14/72/525891472.db2.gz ADRNINSUXPGYTK-GOSISDBHSA-N 0 0 453.549 4.871 50 30 JJEARN COc1cccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3cccc(C)c3)[C@@H](C)C2)c1 ZINC000015786628 525926759 /nfs/dbraw/zinc/92/67/59/525926759.db2.gz BJNXRQFLMXCPGN-NRFANRHFSA-N 0 0 472.589 4.690 50 30 JJEARN C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCc1nc2sc3c(c2c(=O)n1CC#N)CCCC3 ZINC000008718874 525932722 /nfs/dbraw/zinc/93/27/22/525932722.db2.gz OBIWLLVQAROFSQ-LBPRGKRZSA-N 0 0 492.384 4.678 50 30 JJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000006016960 526028475 /nfs/dbraw/zinc/02/84/75/526028475.db2.gz KVABQEHWWIGMIB-XMMPIXPASA-N 0 0 490.581 4.549 50 30 JJEARN COc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)c1 ZINC000003041281 526205977 /nfs/dbraw/zinc/20/59/77/526205977.db2.gz JARLGQANBGZGQI-QLYXXIJNSA-N 0 0 450.951 4.586 50 30 JJEARN Cc1ccc2c(c1)[C@]1(SCCN1C(=O)c1ccc(F)cc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167205 526215101 /nfs/dbraw/zinc/21/51/01/526215101.db2.gz NRKRZZBLSHCILP-SANMLTNESA-N 0 0 457.530 4.595 50 30 JJEARN COc1cccc(OCCCOc2c(/C=N/NC(=S)Nc3ccccc3)cccc2OC)c1 ZINC000004107675 526231034 /nfs/dbraw/zinc/23/10/34/526231034.db2.gz UMNRILGTMSIHDD-NLRVBDNBSA-N 0 0 465.575 4.872 50 30 JJEARN Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)COc4ccc(C#N)cc4)cc3)sc2c1 ZINC000015911686 526241199 /nfs/dbraw/zinc/24/11/99/526241199.db2.gz DTEKGHXDUMQOHZ-UHFFFAOYSA-N 0 0 457.511 4.704 50 30 JJEARN Cc1ccc2nc(-c3ccc(N4/C(=N/C(=O)C(C)C)S[C@@H]5CS(=O)(=O)C[C@H]54)cc3)sc2c1 ZINC000016741140 526241391 /nfs/dbraw/zinc/24/13/91/526241391.db2.gz YLESYRQBPGFMOP-COENJHERSA-N 0 0 485.656 4.529 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000009339550 526267667 /nfs/dbraw/zinc/26/76/67/526267667.db2.gz NCWNOMFKUDNYNQ-FQEVSTJZSA-N 0 0 495.790 4.557 50 30 JJEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 ZINC000016734936 526268364 /nfs/dbraw/zinc/26/83/64/526268364.db2.gz OAVFGZQDJSTPSL-BTYIYWSLSA-N 0 0 490.339 4.522 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 ZINC000009437225 526268371 /nfs/dbraw/zinc/26/83/71/526268371.db2.gz ZJXWJHLHGRIQFQ-QHCPKHFHSA-N 0 0 461.901 4.890 50 30 JJEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 ZINC000016734933 526268379 /nfs/dbraw/zinc/26/83/79/526268379.db2.gz OAVFGZQDJSTPSL-YCRPNKLZSA-N 0 0 490.339 4.522 50 30 JJEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Br)cc1 ZINC000009272951 526268706 /nfs/dbraw/zinc/26/87/06/526268706.db2.gz GGMBCJLEYIQFCH-HKUYNNGSSA-N 0 0 476.754 4.860 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000009456062 526268890 /nfs/dbraw/zinc/26/88/90/526268890.db2.gz YRKVOKNNEFERFM-HSZRJFAPSA-N 0 0 461.901 4.890 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 ZINC000016741975 526269549 /nfs/dbraw/zinc/26/95/49/526269549.db2.gz KWZUUYZGENRMBE-QFIPXVFZSA-N 0 0 497.334 4.938 50 30 JJEARN O=C(CCC1CCCCC1)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2 ZINC000020069839 526407177 /nfs/dbraw/zinc/40/71/77/526407177.db2.gz UGEGXQNAQMXCNV-XMMPIXPASA-N 0 0 462.512 4.814 50 30 JJEARN O=C(NCCc1ccccc1)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(F)cc2)S1 ZINC000027522383 526423841 /nfs/dbraw/zinc/42/38/41/526423841.db2.gz OREKYWDLGXGFIB-IOYDYCAWSA-N 0 0 475.589 4.749 50 30 JJEARN N#CCCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1 ZINC000009283410 526450869 /nfs/dbraw/zinc/45/08/69/526450869.db2.gz KUPMRFOSBIDNKP-UHFFFAOYSA-N 0 0 478.961 4.730 50 30 JJEARN N#CCCN(C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)c1ccccc1 ZINC000003303026 526452183 /nfs/dbraw/zinc/45/21/83/526452183.db2.gz USNCZOMNFNFMCA-UHFFFAOYSA-N 0 0 486.622 4.975 50 30 JJEARN N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)CC1 ZINC000020440363 526459001 /nfs/dbraw/zinc/45/90/01/526459001.db2.gz RZGFKXLWMBBAQZ-UYRXBGFRSA-N 0 0 461.374 4.755 50 30 JJEARN N#CCSc1nc2cc(C(=O)NCc3ccccc3Cl)ccc2c(=O)n1Cc1ccccc1 ZINC000009775353 526479358 /nfs/dbraw/zinc/47/93/58/526479358.db2.gz KNYZNNWTMPXJCX-UHFFFAOYSA-N 0 0 474.973 4.644 50 30 JJEARN Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1ccc(OCc2ccccc2C#N)c(Br)c1 ZINC000008782324 526527790 /nfs/dbraw/zinc/52/77/90/526527790.db2.gz PNTILJZGFGLWRR-UHFFFAOYSA-N 0 0 494.349 4.554 50 30 JJEARN N#Cc1c(SCC(=O)Nc2cccc(F)c2)nsc1SCC(=O)Nc1cccc(F)c1 ZINC000012428785 526529121 /nfs/dbraw/zinc/52/91/21/526529121.db2.gz KIONQPFKZSMGDL-UHFFFAOYSA-N 0 0 476.555 4.755 50 30 JJEARN N#Cc1c(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000016384464 526529590 /nfs/dbraw/zinc/52/95/90/526529590.db2.gz BJVQKIAJHGBJLP-UHFFFAOYSA-N 0 0 469.592 4.524 50 30 JJEARN N#Cc1ccc([C@H]2[C@@H](Oc3ccc(F)cc3Cl)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000048253297 526689543 /nfs/dbraw/zinc/68/95/43/526689543.db2.gz CXYLDKBIHLTBDO-BJKOFHAPSA-N 0 0 493.922 4.579 50 30 JJEARN N#Cc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)c3cccc(Cl)c3)c3cc(F)ccc32)c1 ZINC000036167378 526701515 /nfs/dbraw/zinc/70/15/15/526701515.db2.gz SAGJNRYGBCFBRJ-VWLOTQADSA-N 0 0 477.948 4.940 50 30 JJEARN N#Cc1cccc(CN2c3ccc(Cl)cc3[C@]3(SCCN3C(=O)c3ccccc3)C2=O)c1 ZINC000036167414 526705703 /nfs/dbraw/zinc/70/57/03/526705703.db2.gz JRAMTCMEQWNOKB-VWLOTQADSA-N 0 0 459.958 4.800 50 30 JJEARN Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)ONC(=N)c1ccc([N+](=O)[O-])s1 ZINC000012368117 526842821 /nfs/dbraw/zinc/84/28/21/526842821.db2.gz WVPFUHLUHGTLGJ-UHFFFAOYSA-N 0 0 456.267 4.796 50 30 JJEARN O=C1C(=NNc2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccc(Br)cc1 ZINC000020615740 526949815 /nfs/dbraw/zinc/94/98/15/526949815.db2.gz MOJMMUSWBNJLOH-GFMRDNFCSA-N 0 0 451.280 4.720 50 30 JJEARN O=C1CCCC2=Nc3nc(SCc4cccc([N+](=O)[O-])c4)nn3[C@@H](c3cc(F)cc(F)c3)C12 ZINC000009123763 526968554 /nfs/dbraw/zinc/96/85/54/526968554.db2.gz XGMOCZAUOYLZNV-FQEVSTJZSA-N 0 0 469.473 4.779 50 30 JJEARN O=C1Nc2ccc(Br)cc2/C1=C1/S/C(=N\c2cccc3ccccc32)NC1=O ZINC000001007413 527087901 /nfs/dbraw/zinc/08/79/01/527087901.db2.gz QYFOETBWCJXBPR-ZCXUNETKSA-N 0 0 450.317 4.816 50 30 JJEARN O=C1c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2O/C1=C\c1cccs1 ZINC000013655573 527124844 /nfs/dbraw/zinc/12/48/44/527124844.db2.gz KOAODWWKHKGFKU-WQRHYEAKSA-N 0 0 463.330 4.895 50 30 JJEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)NCc2ccc(Cl)cc2)c1 ZINC000015340272 527138577 /nfs/dbraw/zinc/13/85/77/527138577.db2.gz INUTWVHNDIAKSM-UHFFFAOYSA-N 0 0 474.973 4.596 50 30 JJEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNCCc1c[nH]c2ccccc12 ZINC000020575811 527138583 /nfs/dbraw/zinc/13/85/83/527138583.db2.gz SXWOSRYIJJCKAN-HMAPJEAMSA-N 0 0 481.574 4.575 50 30 JJEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1ccc(Br)cc1 ZINC000020575608 527139072 /nfs/dbraw/zinc/13/90/72/527139072.db2.gz PMVUCITYAPJBQO-PDGQHHTCSA-N 0 0 475.389 4.997 50 30 JJEARN O=S(=O)(N/N=C/c1cc(OCc2ccccc2)ccc1Br)c1ccc(Cl)cc1 ZINC000002773041 527203785 /nfs/dbraw/zinc/20/37/85/527203785.db2.gz IUHFVDOAFHVTSA-YDZHTSKRSA-N 0 0 479.783 4.994 50 30 JJEARN O=C(Cc1ccccc1)ON[C@@H](Nc1cccc(Br)c1)C(Cl)(Cl)Cl ZINC000003137400 527284109 /nfs/dbraw/zinc/28/41/09/527284109.db2.gz OKMYYXDSHIQSOJ-OAHLLOKOSA-N 0 0 452.563 4.848 50 30 JJEARN O=[N+]([O-])c1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000012376754 527346022 /nfs/dbraw/zinc/34/60/22/527346022.db2.gz VKORIWMVLWJXOC-OEAKJJBVSA-N 0 0 471.437 4.621 50 30 JJEARN Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 ZINC000002424366 527435999 /nfs/dbraw/zinc/43/59/99/527435999.db2.gz LRIGWCHVDMSPQK-UVHMKAGCSA-N 0 0 479.924 4.674 50 30 JJEARN Cc1nn(-c2ccccc2)c(C)c1C=NN1C(=S)N=NC1c1ccccc1Br ZINC000015979089 527537486 /nfs/dbraw/zinc/53/74/86/527537486.db2.gz ZUBIFYNBSVHUMT-WSDLNYQXSA-N 0 0 453.369 4.681 50 30 JJEARN O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)c1ccc(N2CCOCC2)cc1 ZINC000009583544 527646286 /nfs/dbraw/zinc/64/62/86/527646286.db2.gz VATXPGUUXULYQG-JLHYYAGUSA-N 0 0 450.542 4.726 50 30 JJEARN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nnc2ccc(Cl)nn21 ZINC000033354105 527661607 /nfs/dbraw/zinc/66/16/07/527661607.db2.gz YUEWLLCNTZQHIQ-UHFFFAOYSA-N 0 0 472.592 4.973 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000102537035 535285108 /nfs/dbraw/zinc/28/51/08/535285108.db2.gz VLYSHEWAOMXZPC-NHFXJNLRSA-N 0 0 492.553 4.653 50 30 JJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102401855 535373781 /nfs/dbraw/zinc/37/37/81/535373781.db2.gz VWZGSJPVTCAJQH-JBCNATCCSA-N 0 0 462.527 4.664 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc3ccccc32)cc1 ZINC000102710410 536570151 /nfs/dbraw/zinc/57/01/51/536570151.db2.gz PCPOMTYOHYBPCO-MRJHHRETSA-N 0 0 457.511 4.635 50 30 JJEARN COc1ccc(C(=O)/C=C\c2cn(C[C@H](O)CN3CCc4ccccc43)c3ccccc23)cc1 ZINC000096498695 536657192 /nfs/dbraw/zinc/65/71/92/536657192.db2.gz INQWCQJCCIBZRS-JBDIQEJZSA-N 0 0 452.554 4.970 50 30 JJEARN COc1ccc(C(=O)/C=C\c2cn(C[C@@H](O)CN3CCc4ccccc43)c3ccccc23)cc1OC ZINC000096498763 536658209 /nfs/dbraw/zinc/65/82/09/536658209.db2.gz VWMLIMSRVTZCCA-XZBOQHEZSA-N 0 0 482.580 4.978 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C)o1 ZINC000102733785 536855122 /nfs/dbraw/zinc/85/51/22/536855122.db2.gz UYUNYWGASNUDQE-SBXHHDGASA-N 0 0 461.514 4.544 50 30 JJEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000000626566 553714668 /nfs/dbraw/zinc/71/46/68/553714668.db2.gz PAJOMZBUVDHRHG-IBGZPJMESA-N 0 0 478.383 4.719 50 30 biogenic,in-vitro JJEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000000659229 553738270 /nfs/dbraw/zinc/73/82/70/553738270.db2.gz NCVKOWLYHXVRQM-RUZDIDTESA-N 0 0 459.542 4.805 50 30 JJEARN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(OCc4ccccc4F)cc3)c2C)C(=O)NC1=S ZINC000000681142 553753828 /nfs/dbraw/zinc/75/38/28/553753828.db2.gz WEQZBMOFCZZVNQ-HAHDFKILSA-N 0 0 489.572 4.625 50 30 JJEARN COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000000688916 553758385 /nfs/dbraw/zinc/75/83/85/553758385.db2.gz NUIGQLYLOYWVAZ-HSZRJFAPSA-N 0 0 467.949 4.808 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1OC ZINC000000707903 553764572 /nfs/dbraw/zinc/76/45/72/553764572.db2.gz RWZWCAXNYJWJAX-QMHKHESXSA-N 0 0 467.949 4.892 50 30 JJEARN COC(=O)c1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000717003 553769039 /nfs/dbraw/zinc/76/90/39/553769039.db2.gz QQIRWVKTIDGUHJ-RUZDIDTESA-N 0 0 473.569 4.863 50 30 JJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2coc3ccccc3c2=O)cc1 ZINC000000801165 553784143 /nfs/dbraw/zinc/78/41/43/553784143.db2.gz ODRBDLPOUFUZLK-VWLOTQADSA-N 0 0 471.509 4.513 50 30 biogenic JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000844436 553794873 /nfs/dbraw/zinc/79/48/73/553794873.db2.gz BIKHHFRQGNGXMW-OYHNWAKOSA-N 0 0 452.894 4.783 50 30 JJEARN Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000000845123 553795463 /nfs/dbraw/zinc/79/54/63/553795463.db2.gz KORRPUOPLOFBPE-LLVKDONJSA-N 0 0 480.388 4.585 50 30 JJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000847996 553797023 /nfs/dbraw/zinc/79/70/23/553797023.db2.gz UUEVMBRVIUIASZ-DYESRHJHSA-N 0 0 474.395 4.775 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000863387 553803539 /nfs/dbraw/zinc/80/35/39/553803539.db2.gz WCYGVCMXEOAWEC-IQGLISFBSA-N 0 0 492.528 4.537 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(SC)cc1 ZINC000000863423 553803573 /nfs/dbraw/zinc/80/35/73/553803573.db2.gz PAEHHYLJZDHANR-BVZFJXPGSA-N 0 0 479.598 4.960 50 30 JJEARN COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccc2)ccc1O ZINC000000863631 553803866 /nfs/dbraw/zinc/80/38/66/553803866.db2.gz HNMKFJKZDYIHSU-NRFANRHFSA-N 0 0 480.314 4.946 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 ZINC000000870813 553808992 /nfs/dbraw/zinc/80/89/92/553808992.db2.gz CGDKOTRYESCLJH-DEOSSOPVSA-N 0 0 451.494 4.554 50 30 JJEARN CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1 ZINC000000915400 553845454 /nfs/dbraw/zinc/84/54/54/553845454.db2.gz XDHVKQJXLKAVBO-UHFFFAOYSA-N 0 0 485.569 4.847 50 30 JJEARN COc1ccc(CCNc2oc(COc3ccc(Br)cc3)nc2C#N)cc1OC ZINC000000934586 553873249 /nfs/dbraw/zinc/87/32/49/553873249.db2.gz AZMNDTJDENERFS-UHFFFAOYSA-N 0 0 458.312 4.560 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)nnc1-c1ccco1 ZINC000000949854 553880489 /nfs/dbraw/zinc/88/04/89/553880489.db2.gz JBFYSGAUEIOHCJ-UHFFFAOYSA-N 0 0 455.540 4.641 50 30 JJEARN O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCO3)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000000959858 553885721 /nfs/dbraw/zinc/88/57/21/553885721.db2.gz KXORXYLSWBMZRH-FQEVSTJZSA-N 0 0 477.517 4.907 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(Br)cc2)o1 ZINC000001002875 553898788 /nfs/dbraw/zinc/89/87/88/553898788.db2.gz PLAWROOGYFPMPC-JOCHJYFZSA-N 0 0 472.335 4.762 50 30 JJEARN Cc1ccc(N2CC(=O)N(/N=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)CC2=O)cc1 ZINC000001036174 553901388 /nfs/dbraw/zinc/90/13/88/553901388.db2.gz NGYKAUYSNYJQEW-WKULSOCRSA-N 0 0 483.959 4.710 50 30 JJEARN COc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)ccc1OC(=O)c1cc(F)c(F)cc1Cl ZINC000001058885 553902428 /nfs/dbraw/zinc/90/24/28/553902428.db2.gz BUMYOFFFWLCIMQ-NSKAYECMSA-N 0 0 457.820 4.766 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001081994 553905556 /nfs/dbraw/zinc/90/55/56/553905556.db2.gz XRKOLPJDJALRTG-KBMIEXCESA-N 0 0 476.529 4.917 50 30 JJEARN C=CCc1c2c(ccc1OCc1ccccc1)n(S(C)(=O)=O)cc2S(=O)(=O)c1ccc(C)cc1 ZINC000001083959 553905956 /nfs/dbraw/zinc/90/59/56/553905956.db2.gz QBWFCIJZIRHNGI-UHFFFAOYSA-N 0 0 495.622 4.898 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000001095838 553906571 /nfs/dbraw/zinc/90/65/71/553906571.db2.gz BFIFLYMSRMEUCB-NIYFSFCBSA-N 0 0 477.557 4.637 50 30 JJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000001112561 553909741 /nfs/dbraw/zinc/90/97/41/553909741.db2.gz NRHZEGLDBJQJCA-LJQANCHMSA-N 0 0 463.607 4.611 50 30 JJEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(Br)c1 ZINC000001117530 553910505 /nfs/dbraw/zinc/91/05/05/553910505.db2.gz LHAGFBNQHPIVOG-MJGOQNOKSA-N 0 0 476.754 4.860 50 30 JJEARN CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000001120863 553911228 /nfs/dbraw/zinc/91/12/28/553911228.db2.gz IEHDMZUEIJHKGM-FYYLOGMGSA-N 0 0 468.981 4.944 50 30 JJEARN C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000001119937 553911294 /nfs/dbraw/zinc/91/12/94/553911294.db2.gz QHPNMOPKGCQXOX-OAHLLOKOSA-N 0 0 485.407 4.693 50 30 JJEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(O)c1 ZINC000001121656 553912190 /nfs/dbraw/zinc/91/21/90/553912190.db2.gz GGMWQAKZAWTBLR-IBGZPJMESA-N 0 0 454.276 4.526 50 30 JJEARN CN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccc3ccccc3c2)c2ccccc2S1(=O)=O ZINC000001128143 553913771 /nfs/dbraw/zinc/91/37/71/553913771.db2.gz RYGKNQPUFFIVQF-UHFFFAOYSA-N 0 0 499.544 4.648 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@H]3c2cccnc2)cc1 ZINC000001133312 553914735 /nfs/dbraw/zinc/91/47/35/553914735.db2.gz SASOUOOLVZRWAZ-KDYSTLNUSA-N 0 0 480.568 4.794 50 30 JJEARN COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Cl)c1O ZINC000001135736 553915193 /nfs/dbraw/zinc/91/51/93/553915193.db2.gz UZQGJQJYRBGAJA-NRFANRHFSA-N 0 0 450.947 4.867 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000001143288 553916006 /nfs/dbraw/zinc/91/60/06/553916006.db2.gz HPHDGBFKMKIMRF-RUZDIDTESA-N 0 0 488.540 4.584 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000001155823 553918989 /nfs/dbraw/zinc/91/89/89/553918989.db2.gz ZZWKKSVZNFCQST-NPMXOYFQSA-N 0 0 453.922 4.589 50 30 JJEARN COc1cc(/C=N/n2cnnc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000001188621 553931064 /nfs/dbraw/zinc/93/10/64/553931064.db2.gz IYRGQXJGUPWAPZ-HCGXMYGOSA-N 0 0 456.127 4.817 50 30 JJEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(C)cc1)CC(C)(C)OC3 ZINC000001205011 553932690 /nfs/dbraw/zinc/93/26/90/553932690.db2.gz MFJWCGDHSXEFLA-UHFFFAOYSA-N 0 0 452.605 4.923 50 30 JJEARN CCOc1cc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)ccc1O ZINC000001277574 553939752 /nfs/dbraw/zinc/93/97/52/553939752.db2.gz WYAFXEOBAAQSLY-KBVAKVRCSA-N 0 0 498.587 4.774 50 30 JJEARN COc1cccc(CSC2=N[C@H](c3ccc4c(c3)OCO4)C3=C(N2)c2ccccc2C3=O)c1 ZINC000001384533 553965912 /nfs/dbraw/zinc/96/59/12/553965912.db2.gz BBZATUWEOLBCSC-HSZRJFAPSA-N 0 0 456.523 4.965 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2ccccc2)cc1 ZINC000001413296 553967547 /nfs/dbraw/zinc/96/75/47/553967547.db2.gz UZQJOEWAJILJPE-RUZDIDTESA-N 0 0 473.525 4.533 50 30 JJEARN CCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 ZINC000001422756 553969336 /nfs/dbraw/zinc/96/93/36/553969336.db2.gz KLZFHBOXQSQEFN-WQTXXOFMSA-N 0 0 494.613 4.637 50 30 JJEARN Cc1c(/N=C/c2ccc(OC(=O)c3cccc(C)c3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000001424970 553969863 /nfs/dbraw/zinc/96/98/63/553969863.db2.gz PVQQRMKYIBRTKM-JVWAILMASA-N 0 0 470.485 4.671 50 30 JJEARN C#C[C@](C)(CC)NC(=O)c1nn2c(nc(-c3cccc(OC)c3)cc2C(F)(F)F)c1Cl ZINC000001423081 553969930 /nfs/dbraw/zinc/96/99/30/553969930.db2.gz UJHSWAJNVORCOT-HXUWFJFHSA-N 0 0 450.848 4.609 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000001438592 553972130 /nfs/dbraw/zinc/97/21/30/553972130.db2.gz FAPRKYDWHIODIW-AOMKIAJQSA-N 0 0 452.532 4.889 50 30 JJEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)Nc1c(F)cccc1F ZINC000001465479 553976286 /nfs/dbraw/zinc/97/62/86/553976286.db2.gz FAYJKVNXRQMFHB-UHFFFAOYSA-N 0 0 459.499 4.913 50 30 JJEARN C=CCn1c(SCCOc2cc(C)ccc2[N+](=O)[O-])nc2sc3c(c2c1=O)CCCC3 ZINC000001771876 553986836 /nfs/dbraw/zinc/98/68/36/553986836.db2.gz MQUCJNDDHHAPFZ-UHFFFAOYSA-N 0 0 457.577 4.911 50 30 JJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)cc1 ZINC000001913508 554003277 /nfs/dbraw/zinc/00/32/77/554003277.db2.gz NEBGDVQTCOGKTN-NHDPSOOVSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F ZINC000002050119 554010433 /nfs/dbraw/zinc/01/04/33/554010433.db2.gz OVMXHDFUNCJKKV-OAQYLSRUSA-N 0 0 465.497 4.552 50 30 JJEARN CCCOc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1OCC ZINC000002053805 554012424 /nfs/dbraw/zinc/01/24/24/554012424.db2.gz GFWBJXPUEPNMRA-UHFFFAOYSA-N 0 0 462.283 4.941 50 30 JJEARN CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(NC(=O)C#Cc2ccccc2)c1 ZINC000002060427 554016754 /nfs/dbraw/zinc/01/67/54/554016754.db2.gz SAKKSEVEEVFJGL-UHFFFAOYSA-N 0 0 470.525 4.709 50 30 JJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1 ZINC000002069343 554021579 /nfs/dbraw/zinc/02/15/79/554021579.db2.gz YZQDTLNDMAXRBG-HXUWFJFHSA-N 0 0 478.383 4.865 50 30 biogenic,in-vitro JJEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(Br)c1 ZINC000002069360 554021614 /nfs/dbraw/zinc/02/16/14/554021614.db2.gz HMABMNHUCKSJNP-HXUWFJFHSA-N 0 0 460.368 4.791 50 30 JJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OCC)c1 ZINC000002082416 554028562 /nfs/dbraw/zinc/02/85/62/554028562.db2.gz WYNKELIGSJTZKH-FQEVSTJZSA-N 0 0 478.383 4.865 50 30 JJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br ZINC000002095279 554039604 /nfs/dbraw/zinc/03/96/04/554039604.db2.gz XUEFPOMCGWXAFA-NRFANRHFSA-N 0 0 478.383 4.778 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(Br)o1)N(C(C)=O)c1ccccc1-2 ZINC000002113548 554051863 /nfs/dbraw/zinc/05/18/63/554051863.db2.gz IXLHSVITMRNNSJ-SFHVURJKSA-N 0 0 459.325 4.616 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000002185587 554082758 /nfs/dbraw/zinc/08/27/58/554082758.db2.gz HZKQVAHJSCUXRU-QHCPKHFHSA-N 0 0 487.618 4.521 50 30 JJEARN CC(C)OC(=O)C1=Nc2ccccc2S[C@]2(c3ccccc3)C1C(=O)C(=O)N2c1ccccc1 ZINC000002198587 554090175 /nfs/dbraw/zinc/09/01/75/554090175.db2.gz XKOCTEDSCXLXAW-HHHXNRCGSA-N 0 0 470.550 4.879 50 30 JJEARN CC(C)OC(=O)C1=Nc2ccccc2S[C@@]2(c3ccccc3)C1C(=O)C(=O)N2c1ccccc1 ZINC000002198585 554090194 /nfs/dbraw/zinc/09/01/94/554090194.db2.gz XKOCTEDSCXLXAW-MHZLTWQESA-N 0 0 470.550 4.879 50 30 JJEARN O=C(Nc1ccccc1F)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2F)S1 ZINC000002228920 554104595 /nfs/dbraw/zinc/10/45/95/554104595.db2.gz AKGCILHCZKLOIA-DCBAJMHUSA-N 0 0 495.507 4.854 50 30 JJEARN Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 ZINC000002247421 554112201 /nfs/dbraw/zinc/11/22/01/554112201.db2.gz NPAUAXMGNNOFBA-AMVVHIIESA-N 0 0 472.911 4.771 50 30 JJEARN COc1cccc(/C=N/n2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)c1OC ZINC000002265777 554124955 /nfs/dbraw/zinc/12/49/55/554124955.db2.gz VQKTZILLOZZIBR-WKULSOCRSA-N 0 0 480.528 4.627 50 30 JJEARN Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 ZINC000002344845 554158145 /nfs/dbraw/zinc/15/81/45/554158145.db2.gz PLWNSLHPAIXBPB-UVHMKAGCSA-N 0 0 479.924 4.674 50 30 JJEARN N#Cc1c(SCC(=O)OCc2ccccc2)nsc1SCC(=O)OCc1ccccc1 ZINC000002350444 554161090 /nfs/dbraw/zinc/16/10/90/554161090.db2.gz FESKORARFOGMKM-UHFFFAOYSA-N 0 0 470.597 4.686 50 30 JJEARN C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc21 ZINC000002361336 554165934 /nfs/dbraw/zinc/16/59/34/554165934.db2.gz QRMMIYQBYIBOFS-UNIYSIPVSA-N 0 0 462.557 4.800 50 30 JJEARN COc1ccccc1/C=N/n1c(N)c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc21 ZINC000002385373 554177236 /nfs/dbraw/zinc/17/72/36/554177236.db2.gz LJAYJNFCXZTWNB-OCSSWDANSA-N 0 0 468.561 4.678 50 30 JJEARN CCCCN1C(=O)[C@](NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002386170 554177519 /nfs/dbraw/zinc/17/75/19/554177519.db2.gz MFNSXRIIDWHDHD-NRFANRHFSA-N 0 0 456.892 4.656 50 30 JJEARN COc1cccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)cc(C)c3)c3nc4ccccc4nc32)c1OC ZINC000002394671 554181627 /nfs/dbraw/zinc/18/16/27/554181627.db2.gz SEFYGGWXYBKOFK-FJEPWZHXSA-N 0 0 494.555 4.935 50 30 JJEARN CCOc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1 ZINC000002407376 554189519 /nfs/dbraw/zinc/18/95/19/554189519.db2.gz XJKSSWBGJUDRLJ-LQKURTRISA-N 0 0 485.569 4.589 50 30 JJEARN COc1ccc([C@H]2c3c4nc(-c5ccccc5OC)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002423448 554199570 /nfs/dbraw/zinc/19/95/70/554199570.db2.gz RYKBPLGNFJCFLO-JOCHJYFZSA-N 0 0 482.540 4.976 50 30 JJEARN Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)c1 ZINC000002426118 554201561 /nfs/dbraw/zinc/20/15/61/554201561.db2.gz GKWYIQSPYUOCBD-AREMUKBSSA-N 0 0 497.624 4.612 50 30 JJEARN COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)cc1OC ZINC000002430728 554204801 /nfs/dbraw/zinc/20/48/01/554204801.db2.gz AEGVFCVCBGNZBC-XMMPIXPASA-N 0 0 496.567 4.900 50 30 JJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1OCC ZINC000002478087 554225570 /nfs/dbraw/zinc/22/55/70/554225570.db2.gz UGYWIJWMSVWEBL-OAQYLSRUSA-N 0 0 475.526 4.666 50 30 JJEARN COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1 ZINC000002506428 554230656 /nfs/dbraw/zinc/23/06/56/554230656.db2.gz AABSETHJZGNYAY-ZVHZXABRSA-N 0 0 484.375 4.997 50 30 JJEARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1 ZINC000002519905 554232246 /nfs/dbraw/zinc/23/22/46/554232246.db2.gz WCKXRYFHZVJMMS-NLRVBDNBSA-N 0 0 460.559 4.641 50 30 JJEARN O=C(Oc1ccc(Br)cc1/C=N/NC(=S)Nc1ccccc1)c1ccccc1 ZINC000002543792 554234473 /nfs/dbraw/zinc/23/44/73/554234473.db2.gz YMGTYPGFJYLNCJ-OEAKJJBVSA-N 0 0 454.349 4.989 50 30 JJEARN O=C1CCCC2=C1[C@@H](c1cccc(O)c1)c1c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1N2 ZINC000002719228 554304253 /nfs/dbraw/zinc/30/42/53/554304253.db2.gz XGLNSAMAZDXEPS-LJQANCHMSA-N 0 0 476.514 4.653 50 30 JJEARN CCOc1cc(Br)cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)c1O ZINC000002730465 554314611 /nfs/dbraw/zinc/31/46/11/554314611.db2.gz KKCRVNOOIOYCMN-HPJGCCTDSA-N 0 0 477.380 4.804 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000002731704 554316085 /nfs/dbraw/zinc/31/60/85/554316085.db2.gz HYNZAIKTUJHPTC-JOCHJYFZSA-N 0 0 457.592 4.512 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002771819 554336776 /nfs/dbraw/zinc/33/67/76/554336776.db2.gz LASBGKBDWOMFHS-CLOONOSVSA-N 0 0 495.597 4.615 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000002772033 554337085 /nfs/dbraw/zinc/33/70/85/554337085.db2.gz NBOALSCNIGFAKA-FNZWTVRRSA-N 0 0 489.568 4.797 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 ZINC000002776167 554339427 /nfs/dbraw/zinc/33/94/27/554339427.db2.gz MSCWTCQWEMSIPH-IBGZPJMESA-N 0 0 450.398 4.713 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1OC ZINC000002776422 554339840 /nfs/dbraw/zinc/33/98/40/554339840.db2.gz OPTXYFSINLXJTO-QFIPXVFZSA-N 0 0 459.608 4.604 50 30 JJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 ZINC000002779823 554341429 /nfs/dbraw/zinc/34/14/29/554341429.db2.gz AKPUYNZJSRDERE-QHCPKHFHSA-N 0 0 482.920 4.838 50 30 JJEARN Cn1ncc(/N=C/c2ccc(COc3ccc(F)c(Cl)c3)o2)c1C(=O)NCc1ccco1 ZINC000002798173 554351590 /nfs/dbraw/zinc/35/15/90/554351590.db2.gz VDLRLWXONIZPCT-OPEKNORGSA-N 0 0 456.861 4.658 50 30 JJEARN COC(=O)c1sc2ncn3nc(-c4cccc(COc5ccc(C#N)cc5)c4)nc3c2c1C ZINC000002798868 554352168 /nfs/dbraw/zinc/35/21/68/554352168.db2.gz DZUZRGRAGFJRHN-UHFFFAOYSA-N 0 0 455.499 4.552 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000002849223 554377729 /nfs/dbraw/zinc/37/77/29/554377729.db2.gz MPGKYURQARRVBU-AWEZNQCLSA-N 0 0 490.416 4.993 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1cc(Br)ccc1O ZINC000002858622 554384952 /nfs/dbraw/zinc/38/49/52/554384952.db2.gz GGRXGOMDFWRRMV-UHFFFAOYSA-N 0 0 489.395 4.729 50 30 JJEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc21 ZINC000002860318 554386720 /nfs/dbraw/zinc/38/67/20/554386720.db2.gz QTDDHLCRZQKKDG-UHFFFAOYSA-N 0 0 460.588 4.708 50 30 JJEARN CCOC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000002861024 554387638 /nfs/dbraw/zinc/38/76/38/554387638.db2.gz OYUMZNRNCGGKAR-AREMUKBSSA-N 0 0 460.555 4.893 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)CCc1ccccc1)(C(F)(F)F)C(=O)N2Cc1ccccc1 ZINC000002869199 554394755 /nfs/dbraw/zinc/39/47/55/554394755.db2.gz NWCCLUMHSFPUHJ-AREMUKBSSA-N 0 0 484.518 4.722 50 30 JJEARN C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 ZINC000002875802 554398438 /nfs/dbraw/zinc/39/84/38/554398438.db2.gz DNBUCISWKGOYNL-UHFFFAOYSA-N 0 0 467.570 4.639 50 30 JJEARN N#Cc1c(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCCC2 ZINC000002877740 554399701 /nfs/dbraw/zinc/39/97/01/554399701.db2.gz WVJUEFNZHIHVJO-UHFFFAOYSA-N 0 0 452.517 4.794 50 30 JJEARN N#CCc1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000002886209 554406460 /nfs/dbraw/zinc/40/64/60/554406460.db2.gz XHBRXRSPZJBDNJ-UHFFFAOYSA-N 0 0 474.369 4.893 50 30 JJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(I)c1 ZINC000002905144 554410707 /nfs/dbraw/zinc/41/07/07/554410707.db2.gz PGMLMZRSYVQHRX-LJQANCHMSA-N 0 0 465.331 4.602 50 30 JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000004126054 554475710 /nfs/dbraw/zinc/47/57/10/554475710.db2.gz FWDUKZXMUCOAHN-XMMPIXPASA-N 0 0 458.489 4.872 50 30 JJEARN CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2 ZINC000004793724 554480771 /nfs/dbraw/zinc/48/07/71/554480771.db2.gz MGCMOTVNEGYHAJ-MRXNPFEDSA-N 0 0 460.397 4.989 50 30 JJEARN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc(OCC)c1O ZINC000005949145 554498252 /nfs/dbraw/zinc/49/82/52/554498252.db2.gz RMYPYKJXPRQDND-KGENOOAVSA-N 0 0 482.558 4.593 50 30 JJEARN CCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 ZINC000006197129 554519200 /nfs/dbraw/zinc/51/92/00/554519200.db2.gz NWTIWPCEHCIRAH-QYBDOPJKSA-N 0 0 477.557 4.637 50 30 JJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccc(C(C)=O)cc1 ZINC000008385387 554568645 /nfs/dbraw/zinc/56/86/45/554568645.db2.gz GGHSYUGWVABHMQ-UOODYVSWSA-N 0 0 455.967 4.997 50 30 JJEARN COCCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)S/C1=N\c1ccccc1 ZINC000008400456 554575534 /nfs/dbraw/zinc/57/55/34/554575534.db2.gz JEUAYJQQAYWOOZ-IJNUXEFVSA-N 0 0 487.581 4.955 50 30 JJEARN COCc1cc(C)nc(N=NCc2ccc(-c3ccc(I)cc3)o2)c1C#N ZINC000008405819 554576697 /nfs/dbraw/zinc/57/66/97/554576697.db2.gz IBBXVEYHTWBVAP-FOKLQQMPSA-N 0 0 472.286 4.719 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)ccc1OCC ZINC000008437442 554588393 /nfs/dbraw/zinc/58/83/93/554588393.db2.gz CTLWABSVANBABX-HXUWFJFHSA-N 0 0 468.347 4.979 50 30 JJEARN c1c(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c2ccccc2n1CCOc1ccccc1 ZINC000008451360 554597412 /nfs/dbraw/zinc/59/74/12/554597412.db2.gz HFVGRUARPXHZOA-ZTKZIYFRSA-N 0 0 496.619 4.552 50 30 JJEARN Cc1c(/C=C2\S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)c2ccccc2n1CC(N)=O ZINC000008453604 554599206 /nfs/dbraw/zinc/59/92/06/554599206.db2.gz MGZPNKXCINPNMX-BDMQEEMLSA-N 0 0 458.587 4.982 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2)nc1C ZINC000008740819 554642841 /nfs/dbraw/zinc/64/28/41/554642841.db2.gz ZPCXTKWPKJHRSM-FQEVSTJZSA-N 0 0 492.553 4.728 50 30 JJEARN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC ZINC000008741469 554643762 /nfs/dbraw/zinc/64/37/62/554643762.db2.gz AYHJMQNCWLNOEL-JOCHJYFZSA-N 0 0 494.931 4.539 50 30 JJEARN COc1ccc2c(CCNC(=NC(=O)c3cccc(Cl)c3)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000008758414 554660243 /nfs/dbraw/zinc/66/02/43/554660243.db2.gz NSGPPXMFTVGOAC-UHFFFAOYSA-N 0 0 476.968 4.677 50 30 JJEARN CCCCOc1cc(/C=C2\S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(CC)C2=O)ccc1OC ZINC000008763622 554663866 /nfs/dbraw/zinc/66/38/66/554663866.db2.gz TUZWXFMYBFOXNR-VLYZUMCXSA-N 0 0 492.594 4.694 50 30 JJEARN Cc1ccc2occ([C@@H]3C(C(=O)OCCOc4ccccc4)=C(C)NC4=C3C(=O)CCC4)c(=O)c2c1 ZINC000008779972 554677275 /nfs/dbraw/zinc/67/72/75/554677275.db2.gz SVCMSEFWIGQAAL-AREMUKBSSA-N 0 0 485.536 4.692 50 30 JJEARN CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccco5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008788961 554680888 /nfs/dbraw/zinc/68/08/88/554680888.db2.gz FNQKKPWLDFTWMB-NBJBDEFNSA-N 0 0 482.621 4.551 50 30 biogenic JJEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008827604 554717801 /nfs/dbraw/zinc/71/78/01/554717801.db2.gz VPVFXNQXPHVWHZ-DEOSSOPVSA-N 0 0 470.481 4.936 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008837659 554738860 /nfs/dbraw/zinc/73/88/60/554738860.db2.gz LLCYUPVIZVOLSX-JOCHJYFZSA-N 0 0 465.937 4.604 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(OC)cc2)nc1C ZINC000008838217 554739514 /nfs/dbraw/zinc/73/95/14/554739514.db2.gz MZLQUGCERZMCPR-HXUWFJFHSA-N 0 0 492.553 4.728 50 30 JJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC ZINC000008845994 554744285 /nfs/dbraw/zinc/74/42/85/554744285.db2.gz VFRJHHFBZVWBJG-XMMPIXPASA-N 0 0 472.472 4.959 50 30 JJEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(OC)cc1 ZINC000008846374 554744919 /nfs/dbraw/zinc/74/49/19/554744919.db2.gz LZNPYQVEKMGYBN-VUDXFGETSA-N 0 0 483.924 4.843 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O ZINC000008854615 554749970 /nfs/dbraw/zinc/74/99/70/554749970.db2.gz BCQQJXXGBPCTBW-BXKMTCNYSA-N 0 0 467.949 4.979 50 30 JJEARN CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F ZINC000008854769 554750315 /nfs/dbraw/zinc/75/03/15/554750315.db2.gz OXVQUKKBOSSRSE-LJQANCHMSA-N 0 0 473.904 4.808 50 30 JJEARN COc1ccc(NC=CC(=O)C2=NO[C@@H](CNc3ncc(C(F)(F)F)cc3Cl)C2)cc1 ZINC000008857305 554753787 /nfs/dbraw/zinc/75/37/87/554753787.db2.gz VENAUKZDJBBSIV-LQYUOIDQSA-N 0 0 454.836 4.514 50 30 JJEARN C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccccc2O)c2nc3ccccc3nc21 ZINC000008871178 554766381 /nfs/dbraw/zinc/76/63/81/554766381.db2.gz MXMGUMSIHLRXJG-UGGDBLJYSA-N 0 0 478.556 4.506 50 30 JJEARN CCN(CC)c1ccc(CN=Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)c(O)c1 ZINC000008871998 554768073 /nfs/dbraw/zinc/76/80/73/554768073.db2.gz HWOBNHHQTUIKAK-NHFJDJAPSA-N 0 0 480.661 4.630 50 30 JJEARN Cc1cccc(C(=O)Oc2ccc(CN=Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)c1 ZINC000008872277 554768594 /nfs/dbraw/zinc/76/85/94/554768594.db2.gz ZEHVIMLUAKGUGD-ZTKZIYFRSA-N 0 0 499.619 4.826 50 30 JJEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3cc(OC)c(OC)c(OC)c3)c(=O)oc2c1C ZINC000008879598 554775145 /nfs/dbraw/zinc/77/51/45/554775145.db2.gz FCESGEAZTWDQAR-UHFFFAOYSA-N 0 0 467.518 4.572 50 30 biogenic JJEARN COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC ZINC000008897889 554788237 /nfs/dbraw/zinc/78/82/37/554788237.db2.gz GDMKYJZFCULKMY-SFHVURJKSA-N 0 0 486.571 4.630 50 30 JJEARN CN1C(=O)C[C@H](C(=O)Nc2ccccc2Cl)S/C1=N\c1ccc(I)cc1 ZINC000008915961 554809952 /nfs/dbraw/zinc/80/99/52/554809952.db2.gz RGSOLUAQBBMMME-XAIYEJPOSA-N 0 0 499.761 4.535 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1C ZINC000008926876 554824346 /nfs/dbraw/zinc/82/43/46/554824346.db2.gz VUGONCWUATXZTI-DEOSSOPVSA-N 0 0 457.530 4.742 50 30 JJEARN CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)NC2CCCCC2)cc1 ZINC000008951458 554834501 /nfs/dbraw/zinc/83/45/01/554834501.db2.gz WNPZIBPXNGVTGM-VYVDHXHBSA-N 0 0 452.671 4.914 50 30 JJEARN C=CCOc1ccc(/C=C2\C(=O)N=C3SC(SCc4ccccc4)=NN3C2=N)cc1OC ZINC000008958809 554837065 /nfs/dbraw/zinc/83/70/65/554837065.db2.gz VSTSYDGYIAOLLK-WPTKKBASSA-N 0 0 464.572 4.770 50 30 JJEARN COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)c1ccc(OCC(=O)N(C)C)cc1 ZINC000008982225 554847320 /nfs/dbraw/zinc/84/73/20/554847320.db2.gz AQMNQQIEMZMTRV-OBGWFSINSA-N 0 0 495.579 4.970 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CSc1nc3sccc3c(=O)n1-c1ccccc1)CCCC2 ZINC000008988189 554850557 /nfs/dbraw/zinc/85/05/57/554850557.db2.gz OREMXTSPVBNFCM-UHFFFAOYSA-N 0 0 478.624 4.990 50 30 JJEARN CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O ZINC000008990888 554852433 /nfs/dbraw/zinc/85/24/33/554852433.db2.gz KWWZGJVBWHMXAF-UWVJOHFNSA-N 0 0 489.318 4.652 50 30 JJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000008996413 554856897 /nfs/dbraw/zinc/85/68/97/554856897.db2.gz XVHXPTIWUNKUQY-HXUWFJFHSA-N 0 0 465.303 4.636 50 30 JJEARN CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccco2)cc1 ZINC000008997086 554858458 /nfs/dbraw/zinc/85/84/58/554858458.db2.gz OPLALSKPOIOYGG-NRFANRHFSA-N 0 0 455.518 4.618 50 30 JJEARN C[C@@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000009204316 554974678 /nfs/dbraw/zinc/97/46/78/554974678.db2.gz XRTJWGIGRCTDDT-SNVBAGLBSA-N 0 0 489.504 4.989 50 30 JJEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccc(C(C)(C)C)cc3)n1CC(C)C)c2=O ZINC000009223002 554992865 /nfs/dbraw/zinc/99/28/65/554992865.db2.gz WBUOZZPXRVFENG-QFMPWRQOSA-N 0 0 467.573 4.524 50 30 JJEARN CCOc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)ccc1OCc1ccccc1C#N ZINC000009233092 555005776 /nfs/dbraw/zinc/00/57/76/555005776.db2.gz XKYSRVWZYPXYGW-OKKNVBBTSA-N 0 0 499.474 4.717 50 30 JJEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2C1 ZINC000009347616 555113633 /nfs/dbraw/zinc/11/36/33/555113633.db2.gz KIYAZUAMCHUANV-UHFFFAOYSA-N 0 0 459.527 4.618 50 30 JJEARN COc1ccc(Cc2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3-c3cccc(F)c3)o2)cc1 ZINC000009368369 555131463 /nfs/dbraw/zinc/13/14/63/555131463.db2.gz UBNOFDHHSMLZTD-UHFFFAOYSA-N 0 0 491.548 4.818 50 30 JJEARN N#Cc1ccc(CN(Cc2ccc(C#N)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000009385379 555148642 /nfs/dbraw/zinc/14/86/42/555148642.db2.gz XVTJMEWHQNNTCT-UHFFFAOYSA-N 0 0 466.360 4.584 50 30 JJEARN CC(C)Cc1nc(N2CCN(CC(=O)Nc3cccc4ccccc43)CC2)c(C#N)c2c1CCC2 ZINC000009410510 555176967 /nfs/dbraw/zinc/17/69/67/555176967.db2.gz XFCMUFICBXEFGY-UHFFFAOYSA-N 0 0 467.617 4.554 50 30 JJEARN COC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1 ZINC000009461689 555229836 /nfs/dbraw/zinc/22/98/36/555229836.db2.gz VOTTZFITOVUVPP-HLPJKERBSA-N 0 0 479.492 4.528 50 30 JJEARN CC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000009462972 555232492 /nfs/dbraw/zinc/23/24/92/555232492.db2.gz QGRKCTZIQIEWSG-KVDJPTQJSA-N 0 0 476.396 4.710 50 30 JJEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000009463214 555233172 /nfs/dbraw/zinc/23/31/72/555233172.db2.gz CQFQIDOSTIOHQH-SANMLTNESA-N 0 0 485.536 4.678 50 30 JJEARN C=CCn1c(SCc2nc(-c3cccc(Cl)c3)no2)nnc1[C@@H]1COc2ccccc2O1 ZINC000009478362 555260110 /nfs/dbraw/zinc/26/01/10/555260110.db2.gz JFWDXHDHRKUDIM-SFHVURJKSA-N 0 0 467.938 4.972 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)o2)cc1OC ZINC000009508327 555294681 /nfs/dbraw/zinc/29/46/81/555294681.db2.gz YTOMLHJSJHJQOO-UHFFFAOYSA-N 0 0 470.576 4.687 50 30 JJEARN COCCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc21)Cc1cc(OC)c(OC)c(OC)c1 ZINC000013139290 555336174 /nfs/dbraw/zinc/33/61/74/555336174.db2.gz DKDJUGVIHVHUSV-UHFFFAOYSA-N 0 0 485.650 4.787 50 30 JJEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)c1 ZINC000013141076 555337727 /nfs/dbraw/zinc/33/77/27/555337727.db2.gz YVEBQSUUIASTLS-UHFFFAOYSA-N 0 0 457.534 4.929 50 30 JJEARN COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000009635822 555343086 /nfs/dbraw/zinc/34/30/86/555343086.db2.gz YJPKJOHADQXJQM-DEOSSOPVSA-N 0 0 462.546 4.627 50 30 JJEARN N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1Cl ZINC000013148784 555350203 /nfs/dbraw/zinc/35/02/03/555350203.db2.gz VLDQXGSMSWJAEM-UHFFFAOYSA-N 0 0 478.936 4.840 50 30 JJEARN CCOc1cc2c(cc1OCC)[C@H]1[C@@H](C(=O)Nc3cccc(C#N)c3)c3ccccc3C(=O)N1CC2 ZINC000009560516 555357398 /nfs/dbraw/zinc/35/73/98/555357398.db2.gz POQYNBLALMEOAA-SVBPBHIXSA-N 0 0 481.552 4.831 50 30 JJEARN C[C@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000013163705 555362179 /nfs/dbraw/zinc/36/21/79/555362179.db2.gz DNMNNZUFNWVDLG-AWEZNQCLSA-N 0 0 464.620 4.996 50 30 JJEARN C=CCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NC(=O)c1ccccc1Br ZINC000013305118 555374700 /nfs/dbraw/zinc/37/47/00/555374700.db2.gz JYCZHZVSZMLDKA-UHFFFAOYSA-N 0 0 479.334 4.962 50 30 JJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(Br)cc2)c1 ZINC000013319897 555375582 /nfs/dbraw/zinc/37/55/82/555375582.db2.gz SEZCEGCKTRWFMD-NRFANRHFSA-N 0 0 452.352 4.759 50 30 JJEARN Cc1c(-c2ccccc2)sc(NC(=O)COc2ccc(C#N)cc2Cl)c1C(=O)N1CCOCC1 ZINC000009579771 555383963 /nfs/dbraw/zinc/38/39/63/555383963.db2.gz MABJYBOSVLMTDQ-UHFFFAOYSA-N 0 0 495.988 4.739 50 30 JJEARN Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000009670738 555388053 /nfs/dbraw/zinc/38/80/53/555388053.db2.gz AITKRHRYYHHFLE-AWEZNQCLSA-N 0 0 479.558 4.724 50 30 JJEARN N#Cc1ccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1 ZINC000009671921 555392530 /nfs/dbraw/zinc/39/25/30/555392530.db2.gz GYGSMYLTBGPVQM-DEOSSOPVSA-N 0 0 457.917 4.777 50 30 JJEARN COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1OC ZINC000013403414 555396324 /nfs/dbraw/zinc/39/63/24/555396324.db2.gz IQNWTFPORNMZML-HZVWYJMBSA-N 0 0 489.597 4.907 50 30 JJEARN C=CCn1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000009588649 555401335 /nfs/dbraw/zinc/40/13/35/555401335.db2.gz IKONRQDPEUSOSW-QVKFZJNVSA-N 0 0 465.644 4.881 50 30 JJEARN C=CCn1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000009588651 555401339 /nfs/dbraw/zinc/40/13/39/555401339.db2.gz IKONRQDPEUSOSW-YCRPNKLZSA-N 0 0 465.644 4.881 50 30 JJEARN Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cc1 ZINC000009588736 555401363 /nfs/dbraw/zinc/40/13/63/555401363.db2.gz XQBMNFCMHHDJCQ-UHFFFAOYSA-N 0 0 460.917 4.983 50 30 JJEARN C=CCn1c(C)cc(C(=O)COC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)c1C ZINC000009603233 555429581 /nfs/dbraw/zinc/42/95/81/555429581.db2.gz LLBZZJGAORKFBI-UHFFFAOYSA-N 0 0 497.595 4.602 50 30 JJEARN CCOc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3C#N)c2=O)CCCCC4)cc1 ZINC000009615561 555452864 /nfs/dbraw/zinc/45/28/64/555452864.db2.gz IWQCCFPRYHUHIE-UHFFFAOYSA-N 0 0 471.582 4.801 50 30 JJEARN COc1ccc(-c2csc(C3=C(N)N(c4cccc(C(F)(F)F)c4)CC3=O)n2)cc1OC ZINC000013552356 555492476 /nfs/dbraw/zinc/49/24/76/555492476.db2.gz DGMJBCANOUTKFJ-UHFFFAOYSA-N 0 0 461.465 4.563 50 30 JJEARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCCC4)cc2)C1 ZINC000009781706 555502157 /nfs/dbraw/zinc/50/21/57/555502157.db2.gz YQIZGZNEYNSACJ-IAGOWNOFSA-N 0 0 471.648 4.808 50 30 JJEARN COc1ccc(-c2nc(S[C@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)n[nH]2)cc1 ZINC000009788874 555506004 /nfs/dbraw/zinc/50/60/04/555506004.db2.gz TZWWKGHKFIEDCT-CYBMUJFWSA-N 0 0 453.593 4.802 50 30 JJEARN COc1cccc(-n2cnnc2S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)c1 ZINC000009788872 555506058 /nfs/dbraw/zinc/50/60/58/555506058.db2.gz KJBAWZIMELBKKC-CQSZACIVSA-N 0 0 453.593 4.597 50 30 JJEARN COc1ccc(/C(C)=N/OC(=O)c2c(C)onc2-c2ccccc2Cl)cc1CN1CCOCC1 ZINC000019834552 555506358 /nfs/dbraw/zinc/50/63/58/555506358.db2.gz RWFOAHFPQQDTQL-JVWAILMASA-N 0 0 483.952 4.725 50 30 JJEARN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000013570602 555508919 /nfs/dbraw/zinc/50/89/19/555508919.db2.gz XUOCSQCGZNHWAW-QFIPXVFZSA-N 0 0 497.334 4.938 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000013570857 555509247 /nfs/dbraw/zinc/50/92/47/555509247.db2.gz SHLAQOGJFRLKKI-IBGZPJMESA-N 0 0 450.318 4.535 50 30 JJEARN N#Cc1c(N)nc(SCC(=O)NCc2ccc(Cl)c(Cl)c2)c(C#N)c1-c1cccs1 ZINC000019852380 555511503 /nfs/dbraw/zinc/51/15/03/555511503.db2.gz KBCIWTOSSXRTNQ-UHFFFAOYSA-N 0 0 474.398 4.851 50 30 JJEARN COc1ccccc1[C@@H]1c2c3nc(-c4ccccc4O)nn3cnc2OC2=C1C(=O)CC(C)(C)C2 ZINC000013572891 555511551 /nfs/dbraw/zinc/51/15/51/555511551.db2.gz VDCCNYWFWSRQRQ-NRFANRHFSA-N 0 0 468.513 4.673 50 30 JJEARN N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)cc(I)c2O)C1=O ZINC000009805346 555517224 /nfs/dbraw/zinc/51/72/24/555517224.db2.gz QDPBBVLYPXXJOR-GIDUJCDVSA-N 0 0 496.713 4.758 50 30 JJEARN C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3cc(OC)c(OC)c(OC)c3)c(C)c2cc1Cl ZINC000013624115 555538194 /nfs/dbraw/zinc/53/81/94/555538194.db2.gz XINYBOVVFOUOOD-UHFFFAOYSA-N 0 0 487.936 4.917 50 30 JJEARN CCOC(=O)c1c2c(sc1NC(C)=O)/C(=N\OC(=O)C13CC4CC(CC(C4)C1)C3)CCC2 ZINC000013633671 555543606 /nfs/dbraw/zinc/54/36/06/555543606.db2.gz QYYUREFNKBNYEJ-ITYLOYPMSA-N 0 0 458.580 4.683 50 30 JJEARN O=C1c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2O/C1=C\c1ccc(F)cc1 ZINC000013653583 555554047 /nfs/dbraw/zinc/55/40/47/555554047.db2.gz UETPPPSUHZYWBF-JAIQZWGSSA-N 0 0 475.291 4.972 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc3c(c2)OCO3)cc1 ZINC000019938734 555557271 /nfs/dbraw/zinc/55/72/71/555557271.db2.gz KGBHFGQYIKDZNU-CCLHPLFOSA-N 0 0 489.568 4.985 50 30 JJEARN CCOC1(OCC)[C@H](/C=C/c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC ZINC000019944896 555563063 /nfs/dbraw/zinc/56/30/63/555563063.db2.gz MGSIIHRFMAUAKD-QBMDHWCPSA-N 0 0 499.629 4.604 50 30 JJEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1C#N ZINC000010026977 555599683 /nfs/dbraw/zinc/59/96/83/555599683.db2.gz VFUJVRRDSNWZTC-UHFFFAOYSA-N 0 0 479.562 4.991 50 30 JJEARN CCN1C(=O)/C(=C\N/N=C/c2c(Cl)cc(Cl)cc2Cl)c2ccc(C3=NNC(=O)CC3)cc21 ZINC000013776156 555616404 /nfs/dbraw/zinc/61/64/04/555616404.db2.gz ZDCHSKDVZBLTQM-PLUCFIEASA-N 0 0 490.778 4.592 50 30 JJEARN COc1ccc(CN=Nc2ncnc3scc(-c4ccccc4)c32)cc1CN1CCOCC1 ZINC000013806492 555623707 /nfs/dbraw/zinc/62/37/07/555623707.db2.gz FQXJWMXTSGBXJD-CCVNUDIWSA-N 0 0 459.575 4.645 50 30 JJEARN CC1=C(C(=O)c2ccccc2)[C@](NC(=O)CC(C)C)(C(F)(F)F)C(=O)N1CCc1ccccc1 ZINC000020070004 555627019 /nfs/dbraw/zinc/62/70/19/555627019.db2.gz CIWHTKJGHBGCPQ-RUZDIDTESA-N 0 0 472.507 4.692 50 30 JJEARN O=C(/C=C/c1ccc(NC(=O)CCOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccccc1 ZINC000020096653 555632556 /nfs/dbraw/zinc/63/25/56/555632556.db2.gz CQRKSRGAAAGBSZ-XYOKQWHBSA-N 0 0 461.430 4.807 50 30 JJEARN COC(=O)/C=C1/S/C(=N\c2cccc(C(F)(F)F)c2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000013879990 555638478 /nfs/dbraw/zinc/63/84/78/555638478.db2.gz RSOTYGUCPFCERC-WAFAEDMCSA-N 0 0 494.491 4.585 50 30 JJEARN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C1=O ZINC000013880797 555639131 /nfs/dbraw/zinc/63/91/31/555639131.db2.gz UXUKPZUJUJZYRM-XDHOZWIPSA-N 0 0 472.906 4.895 50 30 JJEARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2O)cc1COc1c(F)c(F)c(F)c(F)c1F ZINC000013881946 555640267 /nfs/dbraw/zinc/64/02/67/555640267.db2.gz ASFSIROEHCNECR-OAQYLSRUSA-N 0 0 466.362 4.925 50 30 JJEARN CN1C(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(I)cc1 ZINC000013892734 555640865 /nfs/dbraw/zinc/64/08/65/555640865.db2.gz SVHWSRJVXMFVRW-VGLIXDPASA-N 0 0 499.761 4.535 50 30 JJEARN Cc1ccccc1Nc1nc(N=NCc2ccc(Cl)cc2Cl)nc(N2CCOCC2)n1 ZINC000013940038 555649988 /nfs/dbraw/zinc/64/99/88/555649988.db2.gz NNLRMEHNFDTKHU-ZMOGYAJESA-N 0 0 458.353 4.513 50 30 JJEARN COc1c2c(cc3c1[C@H](C#CCOc1ccc4ccccc4c1Br)N(C)CC3)OCO2 ZINC000020112703 555650240 /nfs/dbraw/zinc/65/02/40/555650240.db2.gz ZGWGHDUMKQQNII-IBGZPJMESA-N 0 0 480.358 4.951 50 30 biogenic JJEARN CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc1Cl ZINC000014008732 555668861 /nfs/dbraw/zinc/66/88/61/555668861.db2.gz BDMGQFPPSDAIFY-LICLKQGHSA-N 0 0 481.357 4.836 50 30 JJEARN C=CCN(C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2c(s1)CCCC2 ZINC000014017996 555671731 /nfs/dbraw/zinc/67/17/31/555671731.db2.gz KONWJDYVRULVAH-UHFFFAOYSA-N 0 0 487.691 4.738 50 30 JJEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)NCCC2=CCCCC2)c1 ZINC000014050209 555674639 /nfs/dbraw/zinc/67/46/39/555674639.db2.gz YFKCBNIUCSNUON-UHFFFAOYSA-N 0 0 458.587 4.633 50 30 JJEARN CSc1nc(C2CC2)cc(C(=O)Nc2nc(-c3ccc(CNC(C)=O)s3)cs2)c1C#N ZINC000014086843 555684431 /nfs/dbraw/zinc/68/44/31/555684431.db2.gz DNNYBPXQNXKBCE-UHFFFAOYSA-N 0 0 469.617 4.626 50 30 JJEARN N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(=O)N[C@@H](c1cccs1)c1ccccc1 ZINC000014092984 555685561 /nfs/dbraw/zinc/68/55/61/555685561.db2.gz SAOZAOVHGFVVGL-HSZRJFAPSA-N 0 0 499.621 4.847 50 30 JJEARN CCCN(CCC)S(=O)(=O)c1ccc2c(c1)c(/C=N/NC(=S)Nc1ccc(C)cc1)cn2C ZINC000020183339 555690152 /nfs/dbraw/zinc/69/01/52/555690152.db2.gz RUTKQXNGMSFJNT-PCLIKHOPSA-N 0 0 485.679 4.618 50 30 JJEARN CCCCOc1ccc(C(=O)N2CCN(c3nc(CC(C)C)c4c(c3C#N)CCC4)CC2)cc1 ZINC000020188387 555690551 /nfs/dbraw/zinc/69/05/51/555690551.db2.gz IZDSIJODBRFLKG-UHFFFAOYSA-N 0 0 460.622 4.782 50 30 JJEARN COc1ccc(CN2CCN(C(=O)c3ccccc3Sc3ccccc3C#N)CC2)cc1F ZINC000014137638 555704660 /nfs/dbraw/zinc/70/46/60/555704660.db2.gz IXPOGKOUWHXQLK-UHFFFAOYSA-N 0 0 461.562 4.815 50 30 JJEARN CCn1c(SCC(=O)Nc2sccc2C#N)nnc1[C@H](C)Oc1ccc(F)cc1Cl ZINC000020214271 555709372 /nfs/dbraw/zinc/70/93/72/555709372.db2.gz NDLVRSAEPRYRGA-NSHDSACASA-N 0 0 465.963 4.894 50 30 JJEARN CCOCCCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nc2ccccc2c1=O ZINC000010785500 555739950 /nfs/dbraw/zinc/73/99/50/555739950.db2.gz LWSDWCAUCRJRCE-MRXNPFEDSA-N 0 0 496.658 4.612 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 ZINC000020322492 555771077 /nfs/dbraw/zinc/77/10/77/555771077.db2.gz CLBJMXQBANXGIU-XAJLNHFYSA-N 0 0 491.559 4.918 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000020324294 555772309 /nfs/dbraw/zinc/77/23/09/555772309.db2.gz CVNYNFCLNKLLTF-VDABOFBKSA-N 0 0 467.562 4.971 50 30 JJEARN N#C[C@@]12CN(c3ccccc3)C[C@@](C#N)(C3=NCN(c4ccccc4)CN3C1=S)C21CCCCC1 ZINC000020348091 555779674 /nfs/dbraw/zinc/77/96/74/555779674.db2.gz OQYMDCAIRQPAHR-RRPNLBNLSA-N 0 0 480.641 4.954 50 30 JJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)sc2C1 ZINC000020572190 555823622 /nfs/dbraw/zinc/82/36/22/555823622.db2.gz YJMAQMUNQLJEDI-CABCVRRESA-N 0 0 499.687 4.974 50 30 JJEARN C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000012140078 555916707 /nfs/dbraw/zinc/91/67/07/555916707.db2.gz CTIBQJNASBXXFC-INIZCTEOSA-N 0 0 457.621 4.704 50 30 JJEARN CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000012140066 555916724 /nfs/dbraw/zinc/91/67/24/555916724.db2.gz QMGNLOAQZZSXPA-UHFFFAOYSA-N 0 0 457.621 4.704 50 30 JJEARN Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc2C#N)cc1 ZINC000012421229 555978465 /nfs/dbraw/zinc/97/84/65/555978465.db2.gz GPGNXQOVDNPZAG-UHFFFAOYSA-N 0 0 450.564 4.554 50 30 JJEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1NCCc1ccccc1 ZINC000012421296 555978807 /nfs/dbraw/zinc/97/88/07/555978807.db2.gz DAHXGTNNEGCREN-UHFFFAOYSA-N 0 0 484.581 4.615 50 30 JJEARN Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2C#N)cc1 ZINC000012421316 555979185 /nfs/dbraw/zinc/97/91/85/555979185.db2.gz UXPJIZJPBLHWSG-UHFFFAOYSA-N 0 0 472.570 4.955 50 30 JJEARN C=CCn1c(S[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000023043104 556001988 /nfs/dbraw/zinc/00/19/88/556001988.db2.gz IRTMJWHDQSCVCY-FDDCHVKYSA-N 0 0 492.626 4.564 50 30 JJEARN C[C@@H](c1ccccc1)n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O ZINC000012539677 556012772 /nfs/dbraw/zinc/01/27/72/556012772.db2.gz HVSSKEWILWVZQN-INIZCTEOSA-N 0 0 485.525 4.516 50 30 JJEARN Cc1ccc(-c2c3c(c4n2-c2cc(C)ccc2O[C@H]4c2ccc(C#N)cc2)n(C)c(=O)n(C)c3=O)cc1 ZINC000015858977 556027815 /nfs/dbraw/zinc/02/78/15/556027815.db2.gz XYRSKDNDTQDUTQ-NDEPHWFRSA-N 0 0 488.547 4.665 50 30 JJEARN C[C@@H]1CCCC[C@H]1n1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1cccnc1 ZINC000012550039 556030669 /nfs/dbraw/zinc/03/06/69/556030669.db2.gz MSVFSALUSCSZGW-DYESRHJHSA-N 0 0 471.590 4.617 50 30 JJEARN N#CCCn1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)c(-c2ccccc2)n1 ZINC000012555557 556041041 /nfs/dbraw/zinc/04/10/41/556041041.db2.gz ONZQRFWKOAQSTL-SANMLTNESA-N 0 0 463.497 4.964 50 30 JJEARN C=C(C)CNC(=O)c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21 ZINC000023428202 556054682 /nfs/dbraw/zinc/05/46/82/556054682.db2.gz BSHBYGWMQCYERO-UHFFFAOYSA-N 0 0 454.496 4.886 50 30 JJEARN Cc1ccc(-c2csc3ncnc(Nc4cccc(S(=O)(=O)N=C5CCCN5)c4)c23)cc1 ZINC000012562904 556057287 /nfs/dbraw/zinc/05/72/87/556057287.db2.gz IQHKZJUSAFZJDU-UHFFFAOYSA-N 0 0 463.588 4.881 50 30 JJEARN COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000012563642 556058840 /nfs/dbraw/zinc/05/88/40/556058840.db2.gz YRHVBVUUWSBXGB-UHFFFAOYSA-N 0 0 487.515 4.539 50 30 JJEARN Cc1nn(-c2nc(C)cc(C)n2)c2c1[C@H](c1ccc3c(c1)OCCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000012583462 556080785 /nfs/dbraw/zinc/08/07/85/556080785.db2.gz DDCXPDDZXKDSHC-QHCPKHFHSA-N 0 0 471.561 4.559 50 30 JJEARN O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000023846235 556092043 /nfs/dbraw/zinc/09/20/43/556092043.db2.gz IDDUZHIABNWBNU-UHFFFAOYSA-N 0 0 462.566 4.791 50 30 JJEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nnc(-c2ccc(Br)o2)o1 ZINC000023982742 556110418 /nfs/dbraw/zinc/11/04/18/556110418.db2.gz MEBAZGYZLMOZQM-UHFFFAOYSA-N 0 0 492.330 4.880 50 30 JJEARN O=C(COc1cccc(Br)c1)Nc1n[nH]c(-c2ccccc2Br)n1 ZINC000012778180 556111170 /nfs/dbraw/zinc/11/11/70/556111170.db2.gz CKVONFHTWPXIGF-UHFFFAOYSA-N 0 0 452.106 4.664 50 30 JJEARN COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cccc(C#Cc3cccs3)c2)C(C)C)c1 ZINC000012776795 556111207 /nfs/dbraw/zinc/11/12/07/556111207.db2.gz FBNYSAAYVSDNHH-DEOSSOPVSA-N 0 0 462.571 4.558 50 30 JJEARN C=CCN(Cc1cccs1)C(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 ZINC000012933188 556149393 /nfs/dbraw/zinc/14/93/93/556149393.db2.gz FORWSPKOLDQQTO-UHFFFAOYSA-N 0 0 473.447 4.670 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000016713788 556154639 /nfs/dbraw/zinc/15/46/39/556154639.db2.gz JZYSUGNNTITTEN-QHCPKHFHSA-N 0 0 455.526 4.784 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OCCC)cc2)cc1 ZINC000016734468 556155655 /nfs/dbraw/zinc/15/56/55/556155655.db2.gz RZWDWGRXZXGZKC-DEOSSOPVSA-N 0 0 465.546 4.655 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000016734385 556155676 /nfs/dbraw/zinc/15/56/76/556155676.db2.gz KFYPSBZNVIRBRF-DEOSSOPVSA-N 0 0 475.497 4.727 50 30 JJEARN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)=C(O)C(=O)N1Cc1ccncc1 ZINC000016750462 556156774 /nfs/dbraw/zinc/15/67/74/556156774.db2.gz ZQVZJQMGRNZHRN-CRICUBBOSA-N 0 0 470.525 4.582 50 30 JJEARN COc1ccc(NC(=O)c2ccc(COC(=O)CSc3nc(C)c(C)c(C)c3C#N)cc2)cc1 ZINC000025032975 556172574 /nfs/dbraw/zinc/17/25/74/556172574.db2.gz YGDVXXNLXJERPS-UHFFFAOYSA-N 0 0 475.570 4.975 50 30 JJEARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccccc1C#N)n2Cc1ccco1 ZINC000025153244 556193978 /nfs/dbraw/zinc/19/39/78/556193978.db2.gz ZUHITDVKMKNCGD-UHFFFAOYSA-N 0 0 480.615 4.872 50 30 JJEARN COc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000013014230 556205563 /nfs/dbraw/zinc/20/55/63/556205563.db2.gz ZWEKYLYSJXBQKP-UHFFFAOYSA-N 0 0 495.626 4.580 50 30 JJEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1 ZINC000013017423 556209645 /nfs/dbraw/zinc/20/96/45/556209645.db2.gz VVOALIKERRLSHY-MQVJKMGUSA-N 0 0 451.013 4.696 50 30 JJEARN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1 ZINC000017160111 556229286 /nfs/dbraw/zinc/22/92/86/556229286.db2.gz ZFHDWHXOXINKMF-DEOSSOPVSA-N 0 0 457.530 4.598 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cn2)[C@H]3c2cccnc2)cc1 ZINC000025783110 556235011 /nfs/dbraw/zinc/23/50/11/556235011.db2.gz GATIQHGWEISXEY-JIPXPUAJSA-N 0 0 480.568 4.794 50 30 JJEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2ccc3c(c2)CCC3)c1 ZINC000013039118 556239239 /nfs/dbraw/zinc/23/92/39/556239239.db2.gz ZISVNJYZQFGKSV-UHFFFAOYSA-N 0 0 470.550 4.817 50 30 JJEARN CCc1nnc(NC(=O)CSc2nc(-c3cccc(OC)c3)cc(C(F)(F)F)c2C#N)s1 ZINC000017252381 556248283 /nfs/dbraw/zinc/24/82/83/556248283.db2.gz MQHOYYXPKISNKM-UHFFFAOYSA-N 0 0 479.509 4.792 50 30 JJEARN Cc1cc(Br)ccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000027497028 556280874 /nfs/dbraw/zinc/28/08/74/556280874.db2.gz SDZNYCYRXBDQDS-FGEXJBCWSA-N 0 0 472.338 4.507 50 30 JJEARN CCOC(=O)C1C(c2ccccc2)=NC(=S)N[C@@H]1c1ccccc1OCc1ccccc1C#N ZINC000018093611 556286618 /nfs/dbraw/zinc/28/66/18/556286618.db2.gz QOKQPPHZJXNENL-RUZDIDTESA-N 0 0 469.566 4.630 50 30 JJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000027532744 556292872 /nfs/dbraw/zinc/29/28/72/556292872.db2.gz OTBOUKXHUAJSOI-OAQYLSRUSA-N 0 0 452.898 4.558 50 30 JJEARN CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)cc1Br ZINC000018173749 556298233 /nfs/dbraw/zinc/29/82/33/556298233.db2.gz KQHSDHIDJNZOQE-WNEPPRNQSA-N 0 0 475.364 4.625 50 30 JJEARN C=CCN(C(=O)CSc1nc2n[nH]cc2c(=O)n1-c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000018189991 556300456 /nfs/dbraw/zinc/30/04/56/556300456.db2.gz DJCKYFWIXGGVMZ-UHFFFAOYSA-N 0 0 486.384 4.727 50 30 JJEARN O=c1[nH][nH]c2c1[C@H](c1cc(Br)ccc1O)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196324 556303156 /nfs/dbraw/zinc/30/31/56/556303156.db2.gz RHQKKUWKAAHEOV-XXFAHNHDSA-N 0 0 458.337 4.603 50 30 JJEARN C=CCOc1ccc(C(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000027664038 556303315 /nfs/dbraw/zinc/30/33/15/556303315.db2.gz XTCDDPCBGFFWJS-OAQYLSRUSA-N 0 0 485.989 4.994 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(Br)cc2)cc1OC ZINC000018196951 556303444 /nfs/dbraw/zinc/30/34/44/556303444.db2.gz IEMUPXNCVJXXFB-XOBRGWDASA-N 0 0 496.361 4.853 50 30 JJEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1cccc(O)c1 ZINC000018197075 556303822 /nfs/dbraw/zinc/30/38/22/556303822.db2.gz CSJXIXPJCXZLAJ-AOMKIAJQSA-N 0 0 455.539 4.891 50 30 JJEARN Cc1cccc2sc(N(Cc3ccccc3)C(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)nc21 ZINC000013108088 556304848 /nfs/dbraw/zinc/30/48/48/556304848.db2.gz BUITZTMZZJPFRB-UHFFFAOYSA-N 0 0 456.571 4.948 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2[C@H]3c2cccnc2)cc1OC ZINC000018198559 556305606 /nfs/dbraw/zinc/30/56/06/556305606.db2.gz XXNXUKUCJDCAND-DFBJGRDBSA-N 0 0 494.551 4.536 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(Br)s3)C2)cc1OC ZINC000018198526 556305655 /nfs/dbraw/zinc/30/56/55/556305655.db2.gz FAQROQZLMLRWPE-MPBGBICISA-N 0 0 487.379 4.535 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(Cl)c(Cl)c3)C2)cc1OC ZINC000018199043 556306531 /nfs/dbraw/zinc/30/65/31/556306531.db2.gz JNOFOZIGBXTKBE-ASSNKEHSSA-N 0 0 486.359 4.600 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(Cl)cc3Cl)C2)cc1OC ZINC000018199032 556306665 /nfs/dbraw/zinc/30/66/65/556306665.db2.gz VABMPXADTUEXRI-LAJNKCICSA-N 0 0 486.359 4.600 50 30 JJEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(F)c(Br)c1 ZINC000018199299 556306785 /nfs/dbraw/zinc/30/67/85/556306785.db2.gz XDNRXDHBIKGAOT-GOSISDBHSA-N 0 0 454.299 4.632 50 30 JJEARN O=C1N/C(=N\N=C\c2cccc(Br)c2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000018209100 556310031 /nfs/dbraw/zinc/31/00/31/556310031.db2.gz MBTDVYAWXIOOKB-GTQIFZCBSA-N 0 0 470.364 4.928 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)nnc1[C@@H]1COc2ccccc2O1 ZINC000013117102 556325488 /nfs/dbraw/zinc/32/54/88/556325488.db2.gz MNPSNTGHLRFBTN-QFIPXVFZSA-N 0 0 491.573 4.656 50 30 JJEARN C=CCn1c(S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1[C@@H]1COc2ccccc2O1 ZINC000013117384 556326840 /nfs/dbraw/zinc/32/68/40/556326840.db2.gz QGOUDZIQDOYRGU-YOEHRIQHSA-N 0 0 481.603 4.745 50 30 JJEARN C=CCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1ccccc1OC ZINC000013120545 556333212 /nfs/dbraw/zinc/33/32/12/556333212.db2.gz OSVIPFOTHVDMTN-UHFFFAOYSA-N 0 0 462.619 4.713 50 30 JJEARN C=CCn1c(SCc2ccc(C)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000028606874 556336265 /nfs/dbraw/zinc/33/62/65/556336265.db2.gz BHLCOBGKZZOXPK-UHFFFAOYSA-N 0 0 456.637 4.762 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1Cl ZINC000013123416 556339364 /nfs/dbraw/zinc/33/93/64/556339364.db2.gz KXKJTEBPCLARJG-HXUWFJFHSA-N 0 0 471.966 4.665 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1Cl ZINC000013123417 556339816 /nfs/dbraw/zinc/33/98/16/556339816.db2.gz KXKJTEBPCLARJG-FQEVSTJZSA-N 0 0 471.966 4.665 50 30 JJEARN COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O ZINC000019535853 556352982 /nfs/dbraw/zinc/35/29/82/556352982.db2.gz PJOZNKFFUWJOOP-FQEVSTJZSA-N 0 0 476.367 4.617 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br ZINC000019770194 556367705 /nfs/dbraw/zinc/36/77/05/556367705.db2.gz GZTVDVLIZVPREA-LJQANCHMSA-N 0 0 450.398 4.713 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(O)c(OC)c2)cc1 ZINC000019770198 556367741 /nfs/dbraw/zinc/36/77/41/556367741.db2.gz QJJZKCMPAMFEBF-CCLHPLFOSA-N 0 0 491.584 4.970 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1 ZINC000019781976 556369583 /nfs/dbraw/zinc/36/95/83/556369583.db2.gz QBNARLUTKLOSHB-QMHKHESXSA-N 0 0 497.975 4.773 50 30 biogenic JJEARN C=CCn1c(S[C@@H]2Cc3cc(OC)c(OC)cc3C2=O)nnc1-c1ccc(Br)cc1 ZINC000032093016 556414871 /nfs/dbraw/zinc/41/48/71/556414871.db2.gz QSLATWZLXKKLBT-LJQANCHMSA-N 0 0 486.391 4.811 50 30 JJEARN CCN(CC)C(=O)c1c(C)nc(S[C@@H](C)C(=O)NCc2cccs2)c(C#N)c1-c1ccco1 ZINC000032776243 556491299 /nfs/dbraw/zinc/49/12/99/556491299.db2.gz VTVSGKOVTFXMQW-INIZCTEOSA-N 0 0 482.631 4.862 50 30 JJEARN Cc1nc2c3ccccc3nc(SCC(=O)[C@H](C#N)c3nc(-c4ccccc4)cs3)n2n1 ZINC000032777270 556492449 /nfs/dbraw/zinc/49/24/49/556492449.db2.gz ALHUGWIWSSTOFZ-KRWDZBQOSA-N 0 0 456.556 4.678 50 30 JJEARN CCCCN1C(=O)CC[C@@H](C(=O)OCc2cn3ccccc3c2C#N)[C@@H]1c1ccccc1OC ZINC000032899043 556526684 /nfs/dbraw/zinc/52/66/84/556526684.db2.gz IGEALGKYWOANFC-RLWLMLJZSA-N 0 0 459.546 4.643 50 30 JJEARN COc1cc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2C)cc(OC)c1OC ZINC000032943117 556553599 /nfs/dbraw/zinc/55/35/99/556553599.db2.gz UZZLIKHZNAEPSO-UHFFFAOYSA-N 0 0 486.572 4.943 50 30 JJEARN CCOc1ccc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943191 556553893 /nfs/dbraw/zinc/55/38/93/556553893.db2.gz JNDGOEUXYWTISD-UHFFFAOYSA-N 0 0 483.572 4.966 50 30 JJEARN COc1cccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943276 556554413 /nfs/dbraw/zinc/55/44/13/556554413.db2.gz DTPRXDMPXCHVLW-UHFFFAOYSA-N 0 0 472.545 4.634 50 30 biogenic JJEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(OC)cc(OC)c2)c1 ZINC000032943474 556555335 /nfs/dbraw/zinc/55/53/35/556555335.db2.gz VSRXZQVSKGHXNK-UHFFFAOYSA-N 0 0 472.545 4.634 50 30 biogenic JJEARN CCOc1ccc(C(=O)N=C(Nc2cccc(C)c2)N2CCN(c3ccccc3OC)CC2)cc1 ZINC000032946243 556560780 /nfs/dbraw/zinc/56/07/80/556560780.db2.gz VVWFPAQUIUTBDU-UHFFFAOYSA-N 0 0 472.589 4.833 50 30 JJEARN COc1ccc(C(C)(C)C)cc1NC(=O)COc1ccccc1C(=O)c1cc(C#N)c(=O)n(C2CC2)c1 ZINC000032957758 556571416 /nfs/dbraw/zinc/57/14/16/556571416.db2.gz TVRABZDHJDNSLZ-UHFFFAOYSA-N 0 0 499.567 4.609 50 30 JJEARN CCOc1ccccc1NC(=O)COc1ccccc1C(=O)c1cc(C#N)c(=O)n(C2CCCCC2)c1 ZINC000032957966 556571937 /nfs/dbraw/zinc/57/19/37/556571937.db2.gz BBGTWNJNJCFPEY-UHFFFAOYSA-N 0 0 499.567 4.872 50 30 JJEARN Fc1ccc(COc2ccc(Cl)cc2CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 ZINC000008492591 562939545 /nfs/dbraw/zinc/93/95/45/562939545.db2.gz VKZGCOQCOJRJOD-LQKURTRISA-N 0 0 495.990 4.890 50 30 JJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCOC)cc1OCC ZINC000008384166 569589196 /nfs/dbraw/zinc/58/91/96/569589196.db2.gz KVDFHRHOOQIPIK-RUZDIDTESA-N 0 0 495.572 4.664 50 30 JJEARN CN(C)N1C(=O)/C(=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)S/C1=N\c1ccccc1 ZINC000008450480 569590797 /nfs/dbraw/zinc/59/07/97/569590797.db2.gz RFWUILULVBRIHV-GDXYPYGWSA-N 0 0 499.596 4.631 50 30 JJEARN C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)c1cn(CC)c2ccccc12 ZINC000057291688 569595772 /nfs/dbraw/zinc/59/57/72/569595772.db2.gz JBMKYESYSHFCJO-UHFFFAOYSA-N 0 0 477.565 4.734 50 30 JJEARN CCOC(=O)c1sc2nccc(OC)c2c1NC=NOCCOc1cccc(C(F)(F)F)c1 ZINC000008733631 569601611 /nfs/dbraw/zinc/60/16/11/569601611.db2.gz LZZHOAPDVIXREX-UHFFFAOYSA-N 0 0 483.468 4.951 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2cc(Cl)ccc2OC)c1C ZINC000032971720 569603882 /nfs/dbraw/zinc/60/38/82/569603882.db2.gz OZNVNLLVTDOBTN-UHFFFAOYSA-N 0 0 499.999 4.597 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(F)c2)Nc2cccc(Br)c2)c1C ZINC000032972113 569604169 /nfs/dbraw/zinc/60/41/69/569604169.db2.gz SOKSIFOPLGBMHO-UHFFFAOYSA-N 0 0 472.362 4.820 50 30 JJEARN CCOc1ccccc1NC(=NC(=O)c1ccc(C)c(F)c1)NCc1c(C)nn(CC)c1C ZINC000032972180 569604177 /nfs/dbraw/zinc/60/41/77/569604177.db2.gz XTERPNGFUWYTQW-UHFFFAOYSA-N 0 0 451.546 4.764 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(Cl)c1)Nc1ccc(Br)cc1 ZINC000032972341 569604238 /nfs/dbraw/zinc/60/42/38/569604238.db2.gz BAMGXFYOKTVWRS-UHFFFAOYSA-N 0 0 474.790 4.851 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(Cl)c1)Nc1cccc(Br)c1 ZINC000032972361 569604269 /nfs/dbraw/zinc/60/42/69/569604269.db2.gz IZYITOVPUHFTOE-UHFFFAOYSA-N 0 0 474.790 4.851 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1Br)Nc1cc(C)cc(C)c1 ZINC000032972614 569604384 /nfs/dbraw/zinc/60/43/84/569604384.db2.gz DOAQJMBZZNHJJZ-UHFFFAOYSA-N 0 0 468.399 4.814 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2cccc(CC)c2)c(C)n1 ZINC000032972936 569604560 /nfs/dbraw/zinc/60/45/60/569604560.db2.gz IMGHIFXWFZFQEP-UHFFFAOYSA-N 0 0 460.582 4.520 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2cccc(F)c2)Nc2cccc(Br)c2)c(C)n1 ZINC000032973111 569604664 /nfs/dbraw/zinc/60/46/64/569604664.db2.gz QYGFZNZJSCHTLE-UHFFFAOYSA-N 0 0 472.362 4.901 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccc(OC)c(OC)c2)c(C)n1 ZINC000032973071 569604711 /nfs/dbraw/zinc/60/47/11/569604711.db2.gz WIXPHPGJBGNEBF-UHFFFAOYSA-N 0 0 469.973 4.670 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2cccc(OC)c2)c1C ZINC000032973185 569604748 /nfs/dbraw/zinc/60/47/48/569604748.db2.gz WPGXIJRDLRFOTF-UHFFFAOYSA-N 0 0 453.974 4.622 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(OC)c2OC)Nc2cc(C)cc(C)c2)c1C ZINC000032973372 569604883 /nfs/dbraw/zinc/60/48/83/569604883.db2.gz ZIWGNSRQDZCJGN-UHFFFAOYSA-N 0 0 477.609 4.594 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(Cl)cc1)Nc1cccc(Br)c1 ZINC000032973846 569605176 /nfs/dbraw/zinc/60/51/76/569605176.db2.gz AIIOSQHLGVKZLN-UHFFFAOYSA-N 0 0 488.817 4.893 50 30 JJEARN COc1ccc(C(=O)C2=CN(c3ccc(C)c(F)c3)c3cc(F)ccc3S2(=O)=O)cc1OC ZINC000032984520 569607632 /nfs/dbraw/zinc/60/76/32/569607632.db2.gz JIPOYDCAYDWITB-UHFFFAOYSA-N 0 0 471.481 4.940 50 30 JJEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(Cc5ccccc5)CC4)o3)o2)cc1 ZINC000032999855 569613811 /nfs/dbraw/zinc/61/38/11/569613811.db2.gz PADSWQAYYNCXOF-UHFFFAOYSA-N 0 0 470.529 4.716 50 30 JJEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccc(C)cc5)CC4)o3)o2)cc1 ZINC000033011668 569617200 /nfs/dbraw/zinc/61/72/00/569617200.db2.gz KUNAICISLZGSTP-UHFFFAOYSA-N 0 0 498.539 4.665 50 30 JJEARN C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2cc(Br)ccc2O)cc1 ZINC000033608881 569628779 /nfs/dbraw/zinc/62/87/79/569628779.db2.gz INTAMQOSLCRYDD-QFIPXVFZSA-N 0 0 494.345 4.631 50 30 JJEARN C=CCOc1cc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)ccc1OC ZINC000064798260 569630545 /nfs/dbraw/zinc/63/05/45/569630545.db2.gz AYDWJFPLRVABIR-QGZVFWFLSA-N 0 0 455.557 4.628 50 30 JJEARN C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c(S(=O)(=O)c3ccc(C)cc3)csc21 ZINC000064798359 569630568 /nfs/dbraw/zinc/63/05/68/569630568.db2.gz NBWLXQVRLOXBIK-GOSISDBHSA-N 0 0 469.584 4.937 50 30 JJEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccc(C)c(Cl)c2)c1C ZINC000064813789 569632044 /nfs/dbraw/zinc/63/20/44/569632044.db2.gz KVBGZGHNDULIPX-UHFFFAOYSA-N 0 0 461.953 4.504 50 30 JJEARN C[C@H](CCc1ccccc1)NC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000064838281 569637110 /nfs/dbraw/zinc/63/71/10/569637110.db2.gz KXNZNKZSLBZJBD-GOSISDBHSA-N 0 0 482.609 4.764 50 30 JJEARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)C(C#N)(C#N)[C@H]3C=Cc4ncccc4N32)c(C)c1 ZINC000033919608 569637634 /nfs/dbraw/zinc/63/76/34/569637634.db2.gz CJCSCIUXVRFEFX-ZNZIZOMTSA-N 0 0 475.508 4.891 50 30 JJEARN COc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccc(F)cc3)cnn21 ZINC000064874025 569641327 /nfs/dbraw/zinc/64/13/27/569641327.db2.gz KZSAOAXFFXZVQC-QHCPKHFHSA-N 0 0 460.509 4.941 50 30 JJEARN COc1ccc(CC(=O)Nc2cccc(N3CCCN(Cc4ccc(C#N)cc4)C3=O)c2)cc1 ZINC000034735453 569654005 /nfs/dbraw/zinc/65/40/05/569654005.db2.gz CMPMAGWXOIHNTB-UHFFFAOYSA-N 0 0 454.530 4.580 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2nc(N(CC)CC)sc2c1=O ZINC000065320111 569674527 /nfs/dbraw/zinc/67/45/27/569674527.db2.gz CEGHJWVBKRCTGE-UHFFFAOYSA-N 0 0 478.043 4.578 50 30 JJEARN C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccccc1 ZINC000071770397 569697801 /nfs/dbraw/zinc/69/78/01/569697801.db2.gz KYCCZIHTLYZNFV-ICYQPLDFSA-N 0 0 462.586 4.842 50 30 JJEARN C=C[C@](C)(C[C@H]1O[C@H](C#N)[C@@]23C(=O)CC[C@@H]2CC[C@@H](C)[C@@]13C)OS(=O)(=O)c1ccc(C)cc1 ZINC000071786313 569698263 /nfs/dbraw/zinc/69/82/63/569698263.db2.gz AZMSCFZMIXAZQB-KUIDEAANSA-N 0 0 471.619 4.728 50 30 JJEARN C#Cc1cccc(Nc2nc(-c3cc(C)n(NC(=O)c4nn(C)c(=O)c5ccccc54)c3C)cs2)c1 ZINC000072301224 569701913 /nfs/dbraw/zinc/70/19/13/569701913.db2.gz KEEPGTPGGDAXNR-UHFFFAOYSA-N 0 0 494.580 4.584 50 30 JJEARN O=C1N/C(=N\S(=O)(=O)c2cccc3ccccc32)S/C1=C/c1ccc(Br)cc1 ZINC000072317235 569702103 /nfs/dbraw/zinc/70/21/03/569702103.db2.gz CGDLWHGPJPVPDU-SFQUDFHCSA-N 0 0 473.373 4.551 50 30 JJEARN COc1ccc2[nH]cc(C(=O)/C=C3/SC(=S)N(c4ccc5ncsc5c4)C3=O)c2c1 ZINC000077024439 569704733 /nfs/dbraw/zinc/70/47/33/569704733.db2.gz RARAMWMXUKJDGX-UFWORHAWSA-N 0 0 451.554 4.918 50 30 JJEARN Cc1ccc(CN(CCc2ccccc2)C(=O)CN(Cc2ccc(C#N)cc2)C[C@@H]2CCCO2)o1 ZINC000035844884 569715574 /nfs/dbraw/zinc/71/55/74/569715574.db2.gz ONCLRNBQEQUMHO-MHZLTWQESA-N 0 0 471.601 4.712 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1Cl ZINC000086053420 569717060 /nfs/dbraw/zinc/71/70/60/569717060.db2.gz FWTZHNAIJNYROD-JOCHJYFZSA-N 0 0 483.927 4.743 50 30 JJEARN C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2nc(SCc3cccc(Cl)c3)[nH]c(=O)c21 ZINC000086057482 569717356 /nfs/dbraw/zinc/71/73/56/569717356.db2.gz IZUTTYLUFZKCSP-KRWDZBQOSA-N 0 0 483.977 4.763 50 30 JJEARN Cc1cc(-c2c(C)nc3c(OCc4ccc(C#N)cc4)cccn3c2=O)nn1-c1cccc(C)c1 ZINC000035911448 569726624 /nfs/dbraw/zinc/72/66/24/569726624.db2.gz UWUBKNAZUKFQJK-UHFFFAOYSA-N 0 0 461.525 4.923 50 30 JJEARN COc1ccccc1-n1nc(-c2c(C)nc3c(OCc4cccc(C#N)c4)cccn3c2=O)cc1C ZINC000035911533 569726747 /nfs/dbraw/zinc/72/67/47/569726747.db2.gz IHOGIKZRFORGHO-UHFFFAOYSA-N 0 0 477.524 4.623 50 30 JJEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl ZINC000097950678 569747030 /nfs/dbraw/zinc/74/70/30/569747030.db2.gz RJOXWBURXSCGOE-KRWDZBQOSA-N 0 0 482.861 4.933 50 30 JJEARN CCCCCCCCN1C(=O)/C(=C/c2c(NCC)nc3c(C)cccn3c2=O)SC1=S ZINC000095927185 569730456 /nfs/dbraw/zinc/73/04/56/569730456.db2.gz MOFWAGADAZOZCA-SDXDJHTJSA-N 0 0 458.653 4.996 50 30 JJEARN CCCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCCCC2)SC1=S ZINC000095927189 569730469 /nfs/dbraw/zinc/73/04/69/569730469.db2.gz WTJDVPRSQJJGHQ-ZPHPHTNESA-N 0 0 470.664 4.856 50 30 JJEARN CCN=C(Nc1ccc(Br)cc1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000096544395 569740813 /nfs/dbraw/zinc/74/08/13/569740813.db2.gz LINGMGDNEVBCMY-SFHVURJKSA-N 0 0 476.396 4.510 50 30 JJEARN COC(=O)[C@H](C#N)Cc1c(Sc2ccccc2)c2ccccc2n1S(=O)(=O)c1ccccc1 ZINC000096602380 569742573 /nfs/dbraw/zinc/74/25/73/569742573.db2.gz CCLRYGIJQZIEER-SFHVURJKSA-N 0 0 476.579 4.885 50 30 JJEARN COC(=O)[C@@H](C#N)Cc1c(Sc2ccccc2)c2ccccc2n1S(=O)(=O)c1ccccc1 ZINC000096602381 569742660 /nfs/dbraw/zinc/74/26/60/569742660.db2.gz CCLRYGIJQZIEER-GOSISDBHSA-N 0 0 476.579 4.885 50 30 JJEARN COc1cc(/C=C2/CS(=O)(=O)c3ccccc3C2=O)ccc1OCc1ccccc1Cl ZINC000096792625 569743069 /nfs/dbraw/zinc/74/30/69/569743069.db2.gz PBGINNKDSKUFSX-PDGQHHTCSA-N 0 0 454.931 4.981 50 30 JJEARN CCOc1cc(/C=C2/N=C(SCCC#N)N(c3ccc(OC(F)F)cc3)C2=O)ccc1O ZINC000097653916 569745630 /nfs/dbraw/zinc/74/56/30/569745630.db2.gz YANNLWRAPNVRJP-SFQUDFHCSA-N 0 0 459.474 4.783 50 30 JJEARN O=C(Nc1ccccc1I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097944992 569746680 /nfs/dbraw/zinc/74/66/80/569746680.db2.gz IQCBKLWSVODHGW-UHFFFAOYSA-N 0 0 465.053 4.698 50 30 JJEARN C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCCCCCC)C1=O ZINC000097946666 569746816 /nfs/dbraw/zinc/74/68/16/569746816.db2.gz GLJJAEWETLCZIR-VLGSPTGOSA-N 0 0 456.637 4.854 50 30 JJEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000097953163 569747523 /nfs/dbraw/zinc/74/75/23/569747523.db2.gz KUUYBABKIZXDNF-QHCPKHFHSA-N 0 0 473.635 4.874 50 30 JJEARN CCCCCCCNC(=O)c1c(N)n(-c2cc(OC)cc(OC)c2)c2nc3ccccc3nc21 ZINC000097953997 569747573 /nfs/dbraw/zinc/74/75/73/569747573.db2.gz QRFCMLHHAYBBMG-UHFFFAOYSA-N 0 0 461.566 4.873 50 30 JJEARN C/N=C1\S[C@H](C(=O)Nc2ccccc2Cl)CC(=O)N1c1ccc(OC(F)(F)Cl)cc1 ZINC000100111509 569753061 /nfs/dbraw/zinc/75/30/61/569753061.db2.gz JGYPKORULUNXDP-BHQWEUPHSA-N 0 0 474.316 4.971 50 30 JJEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cccc(C(F)(F)F)c3)S2)c1 ZINC000100248429 569756216 /nfs/dbraw/zinc/75/62/16/569756216.db2.gz XSKUWPQQXALQKQ-DYLSKWRDSA-N 0 0 451.470 4.694 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1cccc(Cl)c1)C(=O)NC(C)(C)C ZINC000036049724 569756363 /nfs/dbraw/zinc/75/63/63/569756363.db2.gz ZVJNGNOFCGWCGA-UHFFFAOYSA-N 0 0 465.985 5.127 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000100345983 569757837 /nfs/dbraw/zinc/75/78/37/569757837.db2.gz IDJFWIOPHISXSU-RARRKCLYSA-N 0 0 457.482 4.592 50 30 JJEARN Cc1ccc(S(=O)(=O)/N=C2/C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1 ZINC000100529120 569763864 /nfs/dbraw/zinc/76/38/64/569763864.db2.gz XCJBECIIFHPJBI-JMIUGGIZSA-N 0 0 469.988 4.744 50 30 JJEARN C#CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036342153 569765428 /nfs/dbraw/zinc/76/54/28/569765428.db2.gz MHSZIBUDAQZIBE-HHHXNRCGSA-N 0 0 481.596 4.986 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(O)c2)cc1OC ZINC000100597583 569765421 /nfs/dbraw/zinc/76/54/21/569765421.db2.gz ALCASMRJUTVXAA-DCFHFQCYSA-N 0 0 491.584 4.970 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000036342107 569765445 /nfs/dbraw/zinc/76/54/45/569765445.db2.gz RPSRGBMHEFOAPL-AZGAKELHSA-N 0 0 495.595 4.657 50 30 JJEARN CCCCCCCCOc1ccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1OC ZINC000100680659 569766786 /nfs/dbraw/zinc/76/67/86/569766786.db2.gz RUTAVLJHNHFILL-XLNRJJMWSA-N 0 0 464.591 4.509 50 30 JJEARN COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)cc1 ZINC000100785731 569769840 /nfs/dbraw/zinc/76/98/40/569769840.db2.gz ZYACAELJFHKENJ-CCEZHUSRSA-N 0 0 450.516 4.507 50 30 JJEARN CCCCCCCN1C(=O)/C(=C\c2c(NCCC)nc3ccc(C)cn3c2=O)SC1=S ZINC000100854916 569772514 /nfs/dbraw/zinc/77/25/14/569772514.db2.gz UJOWNYJMKOFSIV-NBVRZTHBSA-N 0 0 458.653 4.996 50 30 JJEARN C=CCn1c2ccc(S(C)(=O)=O)cc2sc1=NC(=O)C(c1ccccc1)c1ccccc1 ZINC000100874536 569773563 /nfs/dbraw/zinc/77/35/63/569773563.db2.gz JSRDRXKHOQTDNG-QPLCGJKRSA-N 0 0 462.596 4.552 50 30 JJEARN C=CCn1c(-c2ccc(OC(=O)c3ccccc3)cc2)cs/c1=N/S(=O)(=O)c1ccccc1 ZINC000100894521 569774628 /nfs/dbraw/zinc/77/46/28/569774628.db2.gz ANYYXBFCHWVCAT-OCEACIFDSA-N 0 0 476.579 4.911 50 30 JJEARN CCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)OCC(F)(F)C(F)F ZINC000100899759 569774701 /nfs/dbraw/zinc/77/47/01/569774701.db2.gz VEXVMCSSXXDPBM-UHFFFAOYSA-N 0 0 456.564 4.569 50 30 JJEARN O=C(c1ccc(F)cc1)C1C(C(F)(F)F)=Nc2ncnn2[C@H]1c1cccc(Br)c1 ZINC000036612203 569777829 /nfs/dbraw/zinc/77/78/29/569777829.db2.gz FIZPXSWCDRGYOS-HNNXBMFYSA-N 0 0 467.220 4.894 50 30 JJEARN CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100973927 569778306 /nfs/dbraw/zinc/77/83/06/569778306.db2.gz TYNNRICQVHETRS-RXBBGTROSA-N 0 0 457.964 4.569 50 30 JJEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)sc2C1 ZINC000036740723 569780506 /nfs/dbraw/zinc/78/05/06/569780506.db2.gz BWAWXJJYKPCWQC-MRDQGFSESA-N 0 0 478.618 4.567 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 ZINC000101069887 569781048 /nfs/dbraw/zinc/78/10/48/569781048.db2.gz XEVKDMPRAMGAJP-WOOAAIBNSA-N 0 0 483.274 4.572 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000101287647 569789452 /nfs/dbraw/zinc/78/94/52/569789452.db2.gz RGZCBMRRCJKKEW-IUKMQXEJSA-N 0 0 470.525 4.667 50 30 JJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000101293949 569789848 /nfs/dbraw/zinc/78/98/48/569789848.db2.gz KVHUSIKXDNNIMX-ZHHPLPSFSA-N 0 0 477.948 4.613 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000101313351 569792059 /nfs/dbraw/zinc/79/20/59/569792059.db2.gz NZWYCLBDCLDEHQ-ZHHPLPSFSA-N 0 0 477.948 4.613 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@H](C)CC)N2[C@H]1c1ccc(C)cc1C ZINC000101384869 569795478 /nfs/dbraw/zinc/79/54/78/569795478.db2.gz JZXSWNFFCQLROG-HXOBKFHXSA-N 0 0 453.608 4.912 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC(C)C)N2[C@H]1c1ccccc1Cl ZINC000101389829 569795816 /nfs/dbraw/zinc/79/58/16/569795816.db2.gz XQRYHQBJAFDKNM-NRFANRHFSA-N 0 0 459.999 4.806 50 30 JJEARN CCOc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc(Br)c1O ZINC000101390706 569796004 /nfs/dbraw/zinc/79/60/04/569796004.db2.gz BVMCMMLDXQJTRG-UHFFFAOYSA-N 0 0 496.361 4.613 50 30 JJEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C(C)(C)C)CC2 ZINC000037604107 569798302 /nfs/dbraw/zinc/79/83/02/569798302.db2.gz CPDOKCNKVYLQKL-ZEQRLZLVSA-N 0 0 452.570 4.806 50 30 JJEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2 ZINC000037604587 569798544 /nfs/dbraw/zinc/79/85/44/569798544.db2.gz YGXSEPSNKGAQTL-BJKOFHAPSA-N 0 0 452.570 4.806 50 30 JJEARN Cc1nn(C)c(C)c1CN(C(=S)Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2cccc(C)c2)C1=O ZINC000101708135 569803057 /nfs/dbraw/zinc/80/30/57/569803057.db2.gz ZWHZNUCFRSMDQO-JOCHJYFZSA-N 0 0 496.036 4.750 50 30 JJEARN CCOc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1 ZINC000101917017 569807828 /nfs/dbraw/zinc/80/78/28/569807828.db2.gz HZQCARLJIULPRI-OHOZJJFFSA-N 0 0 481.589 4.574 50 30 JJEARN CCCCCCCCn1c(COc2ccc(Br)cc2)nnc1SCC(N)=O ZINC000102094002 569809567 /nfs/dbraw/zinc/80/95/67/569809567.db2.gz PTMHMQHJUSIPPD-UHFFFAOYSA-N 0 0 455.422 4.558 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102602851 569814554 /nfs/dbraw/zinc/81/45/54/569814554.db2.gz NCVPAVIXXQDQOB-ZHHPLPSFSA-N 0 0 474.469 4.628 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccn3)N2[C@H]1c1ccccc1Cl ZINC000102748799 569820504 /nfs/dbraw/zinc/82/05/04/569820504.db2.gz XYZJFLXGEQVJAS-QHCPKHFHSA-N 0 0 495.004 4.746 50 30 JJEARN CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccccc3OC)sc2c1 ZINC000102863156 569825203 /nfs/dbraw/zinc/82/52/03/569825203.db2.gz QEAWLXMJXKHPGX-JBCNATCCSA-N 0 0 476.510 4.923 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)cc1C ZINC000102863116 569825221 /nfs/dbraw/zinc/82/52/21/569825221.db2.gz OGLSBPKYPSZUMM-MOBKVPTQSA-N 0 0 493.357 4.783 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000102928260 569827254 /nfs/dbraw/zinc/82/72/54/569827254.db2.gz DKMVSFRSRWIUGV-YJBPAFNHSA-N 0 0 479.573 4.503 50 30 JJEARN CCCCCCCCC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccc(F)cc2)C1 ZINC000103082695 569832666 /nfs/dbraw/zinc/83/26/66/569832666.db2.gz OLERZHREBJDJST-QLBJFCOMSA-N 0 0 487.660 4.972 50 30 JJEARN CCCCCOc1cc(/C=C2/S/C(=N/S(=O)(=O)c3ccccc3)N(CC)C2=O)ccc1OC ZINC000103709907 569837250 /nfs/dbraw/zinc/83/72/50/569837250.db2.gz URLLOBMVQNZPDZ-FTNPDODUSA-N 0 0 488.631 4.945 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2F)cc1 ZINC000103854611 569838557 /nfs/dbraw/zinc/83/85/57/569838557.db2.gz HHFHRKQWHQCVGU-AYWGPLOBSA-N 0 0 475.472 4.637 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000103998438 569839731 /nfs/dbraw/zinc/83/97/31/569839731.db2.gz CFBCXNWQPIYRQQ-FZIYRNTBSA-N 0 0 499.563 4.779 50 30 JJEARN COc1ccc(OC)c([C@@H]2c3c(=O)[nH]c(-c4ccccc4)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000044974112 569839782 /nfs/dbraw/zinc/83/97/82/569839782.db2.gz XMFXBCMWEOVANN-NRFANRHFSA-N 0 0 457.530 4.655 50 30 JJEARN O=[N+]([O-])c1ccc(-n2cc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(-c3ccccc3)n2)cc1 ZINC000104061631 569840263 /nfs/dbraw/zinc/84/02/63/569840263.db2.gz RQIHWNKRJMQCAQ-YDZHTSKRSA-N 0 0 473.405 4.710 50 30 JJEARN COc1ccc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C(F)(F)F)c2)cc1OC ZINC000045940441 569840416 /nfs/dbraw/zinc/84/04/16/569840416.db2.gz KSHIJPSIQMWAMI-UHFFFAOYSA-N 0 0 458.440 4.516 50 30 JJEARN CCOc1ccc(NC(=NC(=O)c2ccc(Br)cc2)NCc2ccncc2)cc1 ZINC000045940595 569840494 /nfs/dbraw/zinc/84/04/94/569840494.db2.gz RCCMISDVNLMSPH-UHFFFAOYSA-N 0 0 453.340 4.641 50 30 JJEARN COc1cc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2ccncc2)cc(OC)c1OC ZINC000045940459 569840503 /nfs/dbraw/zinc/84/05/03/569840503.db2.gz LJKCPHYTOJROTI-UHFFFAOYSA-N 0 0 476.577 4.803 50 30 JJEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OC(=O)Cc2ccccc2)cc1 ZINC000104095052 569840809 /nfs/dbraw/zinc/84/08/09/569840809.db2.gz XZXQBDGULNMYPG-JOCHJYFZSA-N 0 0 491.503 4.567 50 30 JJEARN COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000104198552 569842844 /nfs/dbraw/zinc/84/28/44/569842844.db2.gz IDTIKGYEXJVIHA-SELCWUDQSA-N 0 0 482.945 4.826 50 30 JJEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(C(F)(F)F)cc1)NC[C@H]1CCCO1 ZINC000046129780 569844838 /nfs/dbraw/zinc/84/48/38/569844838.db2.gz ZOXCHWSHGRPUFW-MRXNPFEDSA-N 0 0 455.864 4.744 50 30 JJEARN CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)c3cccc(N4CCOCC4)c3)o2)cc1 ZINC000048303095 569845662 /nfs/dbraw/zinc/84/56/62/569845662.db2.gz NQJAOMVEGDCZOU-GXDHUFHOSA-N 0 0 494.613 4.710 50 30 JJEARN C=C[C@](C)(O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H]1CCCO1 ZINC000105002610 569848938 /nfs/dbraw/zinc/84/89/38/569848938.db2.gz NUZYSQVROPZGFH-FIPFOOKPSA-N 0 0 477.605 4.900 50 30 JJEARN C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@@H]1CCCO1 ZINC000105001488 569849001 /nfs/dbraw/zinc/84/90/01/569849001.db2.gz VOBLLEBQDQYVLJ-PKTZIBPZSA-N 0 0 495.595 4.563 50 30 JJEARN CC[C@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 ZINC000049625221 569849814 /nfs/dbraw/zinc/84/98/14/569849814.db2.gz FWWGAEHCRFPKBR-NLRNRLRDSA-N 0 0 469.589 4.619 50 30 JJEARN COc1cc(C(=O)/C(=C\c2cnn(-c3ccccc3)n2)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000051065498 569850522 /nfs/dbraw/zinc/85/05/22/569850522.db2.gz 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ZJAWHBGYPUJQKM-UHFFFAOYSA-N 0 0 499.600 4.515 50 30 JJEARN N#Cc1ccc(OCC(=O)Nc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)cs2)cc1 ZINC000009949344 195032309 /nfs/dbraw/zinc/03/23/09/195032309.db2.gz MMEXKWUVGLIVPR-UHFFFAOYSA-N 0 0 454.511 4.952 50 30 JJEARN CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Oc2ccccc2C#N)ccc1Cl ZINC000012617472 195055520 /nfs/dbraw/zinc/05/55/20/195055520.db2.gz WXHOPBRPYZHTMV-UHFFFAOYSA-N 0 0 461.326 4.909 50 30 JJEARN O=C(/C=C/N1CCC(CCCC2CCN(/C=C/C(=O)C(F)(F)F)CC2)CC1)C(F)(F)F ZINC000012620393 195056608 /nfs/dbraw/zinc/05/66/08/195056608.db2.gz CXTNKPSMSMQQRB-VOMDNODZSA-N 0 0 454.455 4.871 50 30 JJEARN O=C(Nc1ccccc1)C1CCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)CC1 ZINC000012677412 195082967 /nfs/dbraw/zinc/08/29/67/195082967.db2.gz VDDGRQAUVOYKHG-UHFFFAOYSA-N 0 0 452.514 4.526 50 30 JJEARN C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccccc2)ccc1Cl ZINC000012691637 195088730 /nfs/dbraw/zinc/08/87/30/195088730.db2.gz ONBVTTDNHRJCLQ-UHFFFAOYSA-N 0 0 487.936 4.900 50 30 JJEARN N#Cc1ccccc1NC(=O)Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O ZINC000012795181 195135344 /nfs/dbraw/zinc/13/53/44/195135344.db2.gz DVEIYTJATOSGHU-UHFFFAOYSA-N 0 0 489.626 4.683 50 30 JJEARN CC(C)(C)c1ccc(OCCCC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1 ZINC000012855586 195157283 /nfs/dbraw/zinc/15/72/83/195157283.db2.gz HMJHPPRILDLDMA-UHFFFAOYSA-N 0 0 459.594 4.532 50 30 JJEARN CCOC(=O)c1sc(NCCOC)nc1CSc1nc(C(F)F)cc(C2CC2)c1C#N ZINC000020607869 195181762 /nfs/dbraw/zinc/18/17/62/195181762.db2.gz BQTKQJGRUNDMIK-UHFFFAOYSA-N 0 0 468.551 4.752 50 30 JJEARN Cc1ccccc1CN(CC1CCC(C(=O)NO)CC1)S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000020665344 195198462 /nfs/dbraw/zinc/19/84/62/195198462.db2.gz GNGRIEPSKYNVAH-UHFFFAOYSA-N 0 0 472.651 4.795 50 30 JJEARN Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)O[C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000020991971 195262490 /nfs/dbraw/zinc/26/24/90/195262490.db2.gz VPZNPKBDLUIXMO-CQSZACIVSA-N 0 0 457.317 4.602 50 30 JJEARN N#Cc1ccc(NC(=O)C2CCN(c3ccc(-c4ccc(Br)s4)nn3)CC2)cc1 ZINC000021154591 195284554 /nfs/dbraw/zinc/28/45/54/195284554.db2.gz HQAXKXNMYBQDLL-UHFFFAOYSA-N 0 0 468.380 4.694 50 30 JJEARN NC(=NOCC(=O)Nc1ccccc1-c1ccccc1)c1ccc(Oc2ccc(F)cc2)nc1 ZINC000058158372 195367728 /nfs/dbraw/zinc/36/77/28/195367728.db2.gz FRLLWGHBWSYQPN-UHFFFAOYSA-N 0 0 456.477 4.956 50 30 JJEARN COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccccc3OC)S/C2=N\c2ccccc2)cc1 ZINC000058941701 195386557 /nfs/dbraw/zinc/38/65/57/195386557.db2.gz IYSITVILHSTWFP-SKWYYERQSA-N 0 0 475.570 4.864 50 30 JJEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 ZINC000106340728 195452828 /nfs/dbraw/zinc/45/28/28/195452828.db2.gz COVIEYRRXPUUBC-NJDAHSKKSA-N 0 0 498.457 4.703 50 30 JJEARN C=CCOc1cccc2c1cc(C(=O)N1CCC[C@H](C(=O)OCC)C1)n2Cc1cc(F)ccc1F ZINC000096280197 130025182 /nfs/dbraw/zinc/02/51/82/130025182.db2.gz ADLMRCLCZNLSAC-SFHVURJKSA-N 0 0 482.527 4.948 50 30 JJEARN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNN1C(=O)c2cccc3c(Br)ccc(c32)C1=O ZINC000096316589 130059123 /nfs/dbraw/zinc/05/91/23/130059123.db2.gz HLXILSUGMMHODY-MTYDYXEWSA-N 0 0 489.329 4.531 50 30 JJEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000096451885 130083902 /nfs/dbraw/zinc/08/39/02/130083902.db2.gz OIFKGDHJQLVRJA-HMWPJWQSSA-N 0 0 471.509 4.982 50 30 JJEARN O=S(=O)(c1ccc(/N=C/c2cc(Br)ccc2O)cc1)N1CCc2ccccc21 ZINC000096465750 130094835 /nfs/dbraw/zinc/09/48/35/130094835.db2.gz MTVISUKYQVBQNW-OEAKJJBVSA-N 0 0 457.349 4.657 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)nc1C ZINC000102505297 130159619 /nfs/dbraw/zinc/15/96/19/130159619.db2.gz VGGKOWXNDKBVNG-WOOAAIBNSA-N 0 0 462.527 4.563 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000102511901 130166053 /nfs/dbraw/zinc/16/60/53/130166053.db2.gz JZOLGWIMIHCPKK-IIHDFJPDSA-N 0 0 484.508 4.583 50 30 JJEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102522158 130174169 /nfs/dbraw/zinc/17/41/69/130174169.db2.gz FYQWNIMULKKARD-ONLXDWTESA-N 0 0 453.538 4.983 50 30 JJEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 ZINC000102528561 130181357 /nfs/dbraw/zinc/18/13/57/130181357.db2.gz OAWGGMWGDOZBQK-ONQGDUAMSA-N 0 0 491.547 4.986 50 30 JJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000102528707 130181410 /nfs/dbraw/zinc/18/14/10/130181410.db2.gz RGQLBHLZKTVJTA-SBXHHDGASA-N 0 0 459.498 4.729 50 30 JJEARN Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 ZINC000102536108 130190659 /nfs/dbraw/zinc/19/06/59/130190659.db2.gz VNLUSMBDGJOVOD-UUALVTFQSA-N 0 0 491.547 4.986 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102539753 130194843 /nfs/dbraw/zinc/19/48/43/130194843.db2.gz YVRIUEQKNRAJSB-SBXHHDGASA-N 0 0 474.513 4.514 50 30 JJEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)c1C ZINC000102543618 130199842 /nfs/dbraw/zinc/19/98/42/130199842.db2.gz YJDCMDDSTRZPCB-UVDRRRQGSA-N 0 0 487.556 4.558 50 30 JJEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102548147 130201953 /nfs/dbraw/zinc/20/19/53/130201953.db2.gz OQUXRWFKHIQTGW-NPJIAGGLSA-N 0 0 488.540 4.508 50 30 JJEARN O=C1[C@H](Cc2ccccc2[N+](=O)[O-])S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000102580294 130216475 /nfs/dbraw/zinc/21/64/75/130216475.db2.gz SXBWGYMLKQNTHA-PTHMFHIQSA-N 0 0 475.486 4.584 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102655288 130233445 /nfs/dbraw/zinc/23/34/45/130233445.db2.gz DJUBDMOXPJPVIA-PLWHFILJSA-N 0 0 469.537 4.683 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102705581 130251295 /nfs/dbraw/zinc/25/12/95/130251295.db2.gz LIUBHCCTTHWJQF-NPJIAGGLSA-N 0 0 481.589 4.887 50 30 JJEARN CCOC(=O)c1[nH]c2ccc(OC)cc2c1C=Nn1cc(O)c(-c2nc3ccccc3s2)c1N ZINC000102724284 130269395 /nfs/dbraw/zinc/26/93/95/130269395.db2.gz UUIYRGQTGHUGAJ-FVWOVNQCSA-N 0 0 475.530 4.559 50 30 JJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102770892 130295388 /nfs/dbraw/zinc/29/53/88/130295388.db2.gz ZECLMPHUAZQMKE-KXCNXCNDSA-N 0 0 485.584 4.842 50 30 JJEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccnc3)sc2c1 ZINC000102771476 130296873 /nfs/dbraw/zinc/29/68/73/130296873.db2.gz NQEBRQKVMMTXFO-NMSSPVSYSA-N 0 0 483.549 4.949 50 30 JJEARN CCCCCCCCNC(=O)C[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 ZINC000102775760 130298204 /nfs/dbraw/zinc/29/82/04/130298204.db2.gz NOCBPJFHNGUYQK-XMMPIXPASA-N 0 0 460.640 4.890 50 30 JJEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1ccc(NC(=O)c2ccco2)s1 ZINC000102831454 130318662 /nfs/dbraw/zinc/31/86/62/130318662.db2.gz ROBRMLKTBJCNEX-MOSHPQCFSA-N 0 0 450.516 4.631 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc(Br)c1 ZINC000102868094 130341444 /nfs/dbraw/zinc/34/14/44/130341444.db2.gz JGPUVRFWWJTINS-JBCNATCCSA-N 0 0 488.378 4.695 50 30 JJEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102882801 130361999 /nfs/dbraw/zinc/36/19/99/130361999.db2.gz SSQMDHCJKLABEX-SOIUSXPSSA-N 0 0 459.498 4.624 50 30 JJEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1 ZINC000102882922 130362028 /nfs/dbraw/zinc/36/20/28/130362028.db2.gz BKCHLSYGGQTVRH-YJBPAFNHSA-N 0 0 479.573 4.647 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102883950 130364433 /nfs/dbraw/zinc/36/44/33/130364433.db2.gz ZQDZBSYYADTBAK-NPJIAGGLSA-N 0 0 488.540 4.597 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000102887999 130369185 /nfs/dbraw/zinc/36/91/85/130369185.db2.gz PTRWXMZJHVNNII-IUKMQXEJSA-N 0 0 488.540 4.508 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)c(OC)c1 ZINC000102897299 130379389 /nfs/dbraw/zinc/37/93/89/130379389.db2.gz SFYARAXZKOPRJG-JBCNATCCSA-N 0 0 453.878 4.572 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102926603 130398155 /nfs/dbraw/zinc/39/81/55/130398155.db2.gz RBJYLMTUPGKXCH-MOBKVPTQSA-N 0 0 472.522 4.940 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(CC)cc2)cc1C ZINC000103143771 130607234 /nfs/dbraw/zinc/60/72/34/130607234.db2.gz QNLMBIMWTXPWOS-SBXHHDGASA-N 0 0 451.563 4.804 50 30 JJEARN C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)OCC)cc3)N(C)C2=O)cc1OC ZINC000002167588 518317560 /nfs/dbraw/zinc/31/75/60/518317560.db2.gz XLGNDXVHSHZQQP-SXROATFKSA-N 0 0 484.961 4.771 50 30 JJEARN C#CCOc1ccc(C(=O)N(Cc2nc(-c3ccc(OC)c(OC)c3)no2)C2CCCCC2)cc1 ZINC000009667398 518324236 /nfs/dbraw/zinc/32/42/36/518324236.db2.gz QBXXSVJQCCVYCV-UHFFFAOYSA-N 0 0 475.545 4.741 50 30 JJEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)cc1OCC ZINC000033271616 518328042 /nfs/dbraw/zinc/32/80/42/518328042.db2.gz UPFJNKDPLOSWQQ-SFHVURJKSA-N 0 0 488.569 4.684 50 30 JJEARN C#CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1OC ZINC000020891203 518329517 /nfs/dbraw/zinc/32/95/17/518329517.db2.gz DMBFIRXKWAUTNU-QFIPXVFZSA-N 0 0 476.583 4.586 50 30 JJEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(C)cc3s2)cc1OCC ZINC000033271515 518329849 /nfs/dbraw/zinc/32/98/49/518329849.db2.gz GCFOCCYHIRCNAG-GOSISDBHSA-N 0 0 472.570 4.984 50 30 JJEARN C#CCOc1cccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)c1 ZINC000012361996 518331637 /nfs/dbraw/zinc/33/16/37/518331637.db2.gz AXFSODYPTIRHRG-SFHVURJKSA-N 0 0 457.960 4.720 50 30 JJEARN C/C(=N\OCc1nc2ccccc2c(=O)n1N=Cc1c[nH]nc1-c1ccccc1)c1ccccc1 ZINC000009354936 518472758 /nfs/dbraw/zinc/47/27/58/518472758.db2.gz VZEIFTWWEGPSOR-NFUVJGLDSA-N 0 0 462.513 4.610 50 30 JJEARN C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)NCCc1c[nH]c2ccc(OC)cc12 ZINC000012296441 518610971 /nfs/dbraw/zinc/61/09/71/518610971.db2.gz FOASLRBBVCERHH-UHFFFAOYSA-N 0 0 474.557 4.838 50 30 biogenic JJEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3c[nH]c4ccc(F)cc34)c(=O)oc2c1 ZINC000009186333 518617421 /nfs/dbraw/zinc/61/74/21/518617421.db2.gz MZUZQIFDMOOWJI-UHFFFAOYSA-N 0 0 462.521 4.968 50 30 JJEARN C=C(C)Cn1c(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)cc2ccoc21 ZINC000035844090 518638856 /nfs/dbraw/zinc/63/88/56/518638856.db2.gz RLNDPRXAFOJTDJ-INIZCTEOSA-N 0 0 459.468 4.816 50 30 JJEARN C=C(C)Cn1c(SCC(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCCC3 ZINC000000641550 518640704 /nfs/dbraw/zinc/64/07/04/518640704.db2.gz YHYIGWSZLZBMPX-UHFFFAOYSA-N 0 0 455.605 4.652 50 30 JJEARN C=CCC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036303808 518723965 /nfs/dbraw/zinc/72/39/65/518723965.db2.gz MKQOGTOWULTUOX-QHCPKHFHSA-N 0 0 465.594 4.757 50 30 JJEARN C=CCN(C(=O)COc1ccc(Cl)cc1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000021838382 518733883 /nfs/dbraw/zinc/73/38/83/518733883.db2.gz VWMFXROJGRKBEM-UHFFFAOYSA-N 0 0 477.007 4.773 50 30 JJEARN C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1nc2c(s1)CCCC2 ZINC000008862284 518740181 /nfs/dbraw/zinc/74/01/81/518740181.db2.gz WGISSMXZEBVIGT-UHFFFAOYSA-N 0 0 479.627 4.606 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)NC(C)(C)C ZINC000036116500 518749252 /nfs/dbraw/zinc/74/92/52/518749252.db2.gz URMIAZVDLVBUCN-FQEVSTJZSA-N 0 0 476.042 4.902 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)c1cccc(OC)c1 ZINC000036121814 518751269 /nfs/dbraw/zinc/75/12/69/518751269.db2.gz RWNSUNDWTOYGEM-DEOSSOPVSA-N 0 0 494.588 4.729 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)NC(C)(C)C ZINC000036122941 518752886 /nfs/dbraw/zinc/75/28/86/518752886.db2.gz MDMMSFTZNDEFJH-OAQYLSRUSA-N 0 0 455.624 4.557 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)c1ccc(OC)cc1 ZINC000036119731 518753728 /nfs/dbraw/zinc/75/37/28/518753728.db2.gz KINFMVGUDUYOFN-XMMPIXPASA-N 0 0 476.598 4.590 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)Cc1ccccc1 ZINC000036119749 518753837 /nfs/dbraw/zinc/75/38/37/518753837.db2.gz WOTQQPMFAGWHFW-XMMPIXPASA-N 0 0 460.599 4.510 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)c1ccccc1 ZINC000036117509 518753858 /nfs/dbraw/zinc/75/38/58/518753858.db2.gz WXJRLCFNMOICHW-XMMPIXPASA-N 0 0 476.598 4.590 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)c1ccc(F)cc1 ZINC000036121256 518753944 /nfs/dbraw/zinc/75/39/44/518753944.db2.gz BIDFAFOSMNTKMF-HSZRJFAPSA-N 0 0 482.552 4.860 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)NCCC ZINC000036116505 518754105 /nfs/dbraw/zinc/75/41/05/518754105.db2.gz OHOAIDQRMXHBTF-HXUWFJFHSA-N 0 0 462.015 4.514 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)CC(C)C ZINC000036116035 518754289 /nfs/dbraw/zinc/75/42/89/518754289.db2.gz GOBFXHGZLRMBGT-OAQYLSRUSA-N 0 0 461.027 4.967 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)c1ccc(F)cc1 ZINC000036117493 518754513 /nfs/dbraw/zinc/75/45/13/518754513.db2.gz LXKQSHRQXILLAF-XMMPIXPASA-N 0 0 494.588 4.729 50 30 JJEARN C=CCN(CC(=O)Nc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000003355228 518757072 /nfs/dbraw/zinc/75/70/72/518757072.db2.gz KEHJWMGAGWYORA-UHFFFAOYSA-N 0 0 454.514 4.818 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(F)c(Cl)c1)C(=O)C1CC1 ZINC000036049693 518758731 /nfs/dbraw/zinc/75/87/31/518758731.db2.gz HGXCPJSGAJRSJZ-UHFFFAOYSA-N 0 0 452.917 4.695 50 30 JJEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2cc(OC)cc(OC)c2)n1-c1ccc(C)cc1 ZINC000035847784 518764594 /nfs/dbraw/zinc/76/45/94/518764594.db2.gz FZAYTOJLTDLFET-UHFFFAOYSA-N 0 0 464.591 4.553 50 30 JJEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1OC ZINC000035848251 518764695 /nfs/dbraw/zinc/76/46/95/518764695.db2.gz VTIGTPYGPGMYOZ-UHFFFAOYSA-N 0 0 454.983 4.889 50 30 JJEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2cc(OC)cc(OC)c2)n1-c1ccccc1C ZINC000035847730 518765008 /nfs/dbraw/zinc/76/50/08/518765008.db2.gz TXZBTEXWZGJWLC-UHFFFAOYSA-N 0 0 464.591 4.553 50 30 JJEARN C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2cccc(C)c2)n1C ZINC000010240753 518776662 /nfs/dbraw/zinc/77/66/62/518776662.db2.gz STVKYMIPXUVXML-UHFFFAOYSA-N 0 0 477.453 4.921 50 30 JJEARN C=CCN(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)c1ccc(OC)cc1 ZINC000036115005 518795511 /nfs/dbraw/zinc/79/55/11/518795511.db2.gz AOUUZKHZVWYNAE-UHFFFAOYSA-N 0 0 454.548 4.576 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1Cc1ccccc1)C(=O)NC(C)(C)C ZINC000036040546 518795554 /nfs/dbraw/zinc/79/55/54/518795554.db2.gz KSUADXLQEFAKEQ-UHFFFAOYSA-N 0 0 498.624 4.541 50 30 JJEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(C)cs2)c1 ZINC000010554614 518813599 /nfs/dbraw/zinc/81/35/99/518813599.db2.gz GJDMXLKIUJWFLQ-UHFFFAOYSA-N 0 0 477.995 4.747 50 30 JJEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C#N)c2)c1 ZINC000002622264 518813827 /nfs/dbraw/zinc/81/38/27/518813827.db2.gz UEWWQFYVQJDOEO-UHFFFAOYSA-N 0 0 481.961 4.854 50 30 JJEARN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)O[C@H]2CCCCC2=O)c1 ZINC000003292582 518815868 /nfs/dbraw/zinc/81/58/68/518815868.db2.gz OOJXKZCYWZMUQY-NRFANRHFSA-N 0 0 481.492 4.755 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccc(C#N)cc2)c1 ZINC000003465432 518816394 /nfs/dbraw/zinc/81/63/94/518816394.db2.gz LDWAMMGMNQXRJD-UHFFFAOYSA-N 0 0 466.946 4.950 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCc3ccccc32)c1 ZINC000003517601 518816577 /nfs/dbraw/zinc/81/65/77/518816577.db2.gz IIDNEKYQQPUPIG-UHFFFAOYSA-N 0 0 452.963 4.924 50 30 JJEARN C=CCN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)N=C1SCC(=O)NC1CCCCC1 ZINC000002184458 518825614 /nfs/dbraw/zinc/82/56/14/518825614.db2.gz IZRHGINUCJPMHH-PDGQHHTCSA-N 0 0 452.407 4.901 50 30 JJEARN C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccccc3OC)c(OC)c2)SC1=S ZINC000008872407 518825836 /nfs/dbraw/zinc/82/58/36/518825836.db2.gz JXUQLBVDWHMNNZ-QNGOZBTKSA-N 0 0 457.573 4.549 50 30 JJEARN C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCCOc2ccccc2C)SC1=S ZINC000008872471 518832100 /nfs/dbraw/zinc/83/21/00/518832100.db2.gz KTQXZBXOSHGVIB-XSFVSMFZSA-N 0 0 456.545 4.748 50 30 JJEARN C=CCN1C(=O)/C(=C\c2cccc(OCCOCCOc3ccc(C)cc3)c2)SC1=S ZINC000008872466 518833798 /nfs/dbraw/zinc/83/37/98/518833798.db2.gz UNMIKPYENGFVGQ-OQKWZONESA-N 0 0 455.601 4.857 50 30 JJEARN C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1CN1CCCCC1 ZINC000035991195 518838587 /nfs/dbraw/zinc/83/85/87/518838587.db2.gz YMWSHHKALVECCK-FQEVSTJZSA-N 0 0 452.382 4.549 50 30 JJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(F)cc1 ZINC000009846296 518842579 /nfs/dbraw/zinc/84/25/79/518842579.db2.gz QCULWFUIOKFHHZ-BJUXRVGASA-N 0 0 462.344 4.735 50 30 JJEARN C=CCOC(=O)C1C(C)=Nc2nc(SCc3cccc(C)c3)nn2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000009427240 518972814 /nfs/dbraw/zinc/97/28/14/518972814.db2.gz YWTXQSDETKODIG-NRFANRHFSA-N 0 0 477.546 4.805 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccccc2F)nc1C ZINC000003643605 518978372 /nfs/dbraw/zinc/97/83/72/518978372.db2.gz VSJGVDSTVJTWAZ-LJQANCHMSA-N 0 0 476.485 4.790 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(F)cc2)nc1C ZINC000003643523 518979637 /nfs/dbraw/zinc/97/96/37/518979637.db2.gz UPSMOUKBBHYYCY-IBGZPJMESA-N 0 0 476.485 4.790 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302790 518988188 /nfs/dbraw/zinc/98/81/88/518988188.db2.gz OACPVXJBUURGCM-QHCPKHFHSA-N 0 0 477.605 4.764 50 30 JJEARN C=CCOc1c(Cl)cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OCC ZINC000009232762 519003090 /nfs/dbraw/zinc/00/30/90/519003090.db2.gz HSFLVLMZKAFLSQ-QGOAFFKASA-N 0 0 474.991 4.850 50 30 JJEARN C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1nc2ccc(OC)cc2s1 ZINC000033271575 519005873 /nfs/dbraw/zinc/00/58/73/519005873.db2.gz QQHMAAFIOXLRNV-KRWDZBQOSA-N 0 0 476.558 4.847 50 30 JJEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCCCC)c(OC)c4)c(=O)n3n2)cc1 ZINC000016736619 519009543 /nfs/dbraw/zinc/00/95/43/519009543.db2.gz GSZPIPREFGBNRW-QJOMJCCJSA-N 0 0 477.586 4.508 50 30 JJEARN C=CCOc1ccc(Br)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)Nc1cccc(C)c1 ZINC000016349593 519017854 /nfs/dbraw/zinc/01/78/54/519017854.db2.gz ZZBUJZVNMAYEJG-FQEVSTJZSA-N 0 0 456.340 4.589 50 30 JJEARN C=CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1 ZINC000064986209 519039268 /nfs/dbraw/zinc/03/92/68/519039268.db2.gz GXYCIHOZOGFUCD-DEOSSOPVSA-N 0 0 498.988 4.808 50 30 JJEARN C=CCOc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1OCC ZINC000002502535 519044651 /nfs/dbraw/zinc/04/46/51/519044651.db2.gz FLDMGNMXVUDOJW-RUZDIDTESA-N 0 0 450.560 4.965 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCCOC)cc1 ZINC000016733256 519046127 /nfs/dbraw/zinc/04/61/27/519046127.db2.gz FZJUJJLVHHWJSS-QHCPKHFHSA-N 0 0 485.964 4.918 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009991781 519047504 /nfs/dbraw/zinc/04/75/04/519047504.db2.gz AWUSPPRCAOPRLC-VWLOTQADSA-N 0 0 470.525 4.824 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009124424 519048448 /nfs/dbraw/zinc/04/84/48/519048448.db2.gz QRZSIYYMOIGMID-QRQCRPRQSA-N 0 0 474.538 4.814 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000009425000 519062118 /nfs/dbraw/zinc/06/21/18/519062118.db2.gz RPTZNEAZDDKBMA-MHZLTWQESA-N 0 0 497.547 4.844 50 30 JJEARN C=CCOc1cccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)c1 ZINC000011914976 519062753 /nfs/dbraw/zinc/06/27/53/519062753.db2.gz QIOOAHHLUGCDBK-SANMLTNESA-N 0 0 452.514 4.796 50 30 JJEARN C=CCSc1nnc(-c2ccccc2NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)o1 ZINC000009764080 519084093 /nfs/dbraw/zinc/08/40/93/519084093.db2.gz IHNFAPGJWOHMEU-ZHACJKMWSA-N 0 0 453.520 4.692 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccc(Br)cc1-2 ZINC000015016082 519092443 /nfs/dbraw/zinc/09/24/43/519092443.db2.gz GVRTTYBJVLBGFI-QGZVFWFLSA-N 0 0 472.324 4.991 50 30 JJEARN C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCc1ccccc1C#N ZINC000009260460 519126211 /nfs/dbraw/zinc/12/62/11/519126211.db2.gz HODBDXUTMUBPOA-MYYYXRDXSA-N 0 0 479.561 4.645 50 30 JJEARN C=CCc1ccccc1OCCOc1ccc(C)cc1/C=c1\sc2nc3ccccc3n2c1=O ZINC000008985199 519144811 /nfs/dbraw/zinc/14/48/11/519144811.db2.gz ZEINAJUFYGFQLL-ITYLOYPMSA-N 0 0 468.578 4.952 50 30 JJEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009125752 519154908 /nfs/dbraw/zinc/15/49/08/519154908.db2.gz NCWUZENCSDFQMO-UHFFFAOYSA-N 0 0 468.516 4.543 50 30 JJEARN C=CCn1c(=O)c2sc(-c3ccccc3)cc2nc1SCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000021494404 519163113 /nfs/dbraw/zinc/16/31/13/519163113.db2.gz HCPXTCAKNJLOKC-UHFFFAOYSA-N 0 0 491.594 4.813 50 30 JJEARN C=CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccccc1F ZINC000002881301 519174774 /nfs/dbraw/zinc/17/47/74/519174774.db2.gz FHFXNTANEWIRCN-UHFFFAOYSA-N 0 0 493.486 4.534 50 30 JJEARN C=CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C)c1C ZINC000009261791 519176533 /nfs/dbraw/zinc/17/65/33/519176533.db2.gz LFRXUXAKELQSDS-UHFFFAOYSA-N 0 0 469.998 4.646 50 30 JJEARN C=CCn1c(CNC(=O)Cc2c(C)nn(-c3ccccc3)c2C)nnc1SCc1cccc(C)c1 ZINC000012041568 519180827 /nfs/dbraw/zinc/18/08/27/519180827.db2.gz VPPKFOYMKLAFHK-UHFFFAOYSA-N 0 0 486.645 4.726 50 30 JJEARN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc2ccccc21 ZINC000009260445 519182637 /nfs/dbraw/zinc/18/26/37/519182637.db2.gz RONZMHHQNLBYIO-UHFFFAOYSA-N 0 0 471.586 4.587 50 30 JJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(CCC#N)c1ccccc1 ZINC000003284592 519184951 /nfs/dbraw/zinc/18/49/51/519184951.db2.gz BBZAHIUBYRQCHT-UHFFFAOYSA-N 0 0 467.982 4.735 50 30 JJEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccccc1OC(F)F ZINC000009403181 519185158 /nfs/dbraw/zinc/18/51/58/519185158.db2.gz WQRAJYQRPBAXKR-UHFFFAOYSA-N 0 0 474.533 4.938 50 30 JJEARN C=CCn1c(COc2ccccc2C)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000009289701 519189120 /nfs/dbraw/zinc/18/91/20/519189120.db2.gz GHVRMOFYJZMYEA-UHFFFAOYSA-N 0 0 452.624 4.529 50 30 JJEARN C=CCn1c(Cc2cccc3ccccc32)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000012379134 519192148 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4.846 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccncc1 ZINC000002265162 519219445 /nfs/dbraw/zinc/21/94/45/519219445.db2.gz OPSTZNZIUVIPES-UHFFFAOYSA-N 0 0 457.559 4.836 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)nnc1-c1cccnc1 ZINC000009875973 519220721 /nfs/dbraw/zinc/22/07/21/519220721.db2.gz VQLOWQLBRXCBPP-UHFFFAOYSA-N 0 0 463.563 4.689 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2cc(-c3ccccc3)sc2c1=O ZINC000033278172 519224566 /nfs/dbraw/zinc/22/45/66/519224566.db2.gz GYFPTYWWJHCKBE-UHFFFAOYSA-N 0 0 491.594 4.828 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1[C@H]1COc2ccccc2O1 ZINC000009466081 519225345 /nfs/dbraw/zinc/22/53/45/519225345.db2.gz ANVLLWAYAWCGGB-HXUWFJFHSA-N 0 0 491.598 4.831 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1cc2cccc(OC)c2o1 ZINC000009302425 519225507 /nfs/dbraw/zinc/22/55/07/519225507.db2.gz QMWABGAPONBSDE-UHFFFAOYSA-N 0 0 455.565 4.690 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)nnc1-c1ccoc1C 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OFLMVBYQGLXQDW-UHFFFAOYSA-N 0 0 499.477 4.589 50 30 JJEARN C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nc2cc(-c3ccccc3)sc2c1=O ZINC000009961512 519237007 /nfs/dbraw/zinc/23/70/07/519237007.db2.gz PAAHWTOQXPZAGH-UHFFFAOYSA-N 0 0 472.595 4.920 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2scc(C3CC3)c2c1=O ZINC000022148827 519254389 /nfs/dbraw/zinc/25/43/89/519254389.db2.gz DLPBPEMLGULMEZ-ZDUSSCGKSA-N 0 0 471.604 4.616 50 30 JJEARN C=CCn1c(S[C@H]2CCc3ccccc3NC2=O)nnc1-c1ccc(Br)cc1 ZINC000020731050 519258967 /nfs/dbraw/zinc/25/89/67/519258967.db2.gz HEFALBRLXNTXMH-SFHVURJKSA-N 0 0 455.381 4.939 50 30 JJEARN C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nnc(C(F)(F)F)s3)nc21 ZINC000009409401 519264468 /nfs/dbraw/zinc/26/44/68/519264468.db2.gz HVXHRPCHNYJANU-GFCCVEGCSA-N 0 0 479.513 4.545 50 30 JJEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2cccc(C(F)(F)F)c2)c1C ZINC000021349746 519270190 /nfs/dbraw/zinc/27/01/90/519270190.db2.gz WGJPESPIGKCJAC-UHFFFAOYSA-N 0 0 481.478 4.643 50 30 JJEARN CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(NC(=O)CCC1CCCCC1)C(F)(F)F ZINC000020568756 519365922 /nfs/dbraw/zinc/36/59/22/519365922.db2.gz LUIUUQDDQZBMIP-QHCPKHFHSA-N 0 0 450.501 4.670 50 30 JJEARN CC(=O)N(c1ccc(Br)cc1)C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O ZINC000009034244 519472965 /nfs/dbraw/zinc/47/29/65/519472965.db2.gz CSZDOCUBDXMIHR-UHFFFAOYSA-N 0 0 453.336 4.579 50 30 JJEARN C=CCn1c(SCc2ccccc2C(=O)N(C)CCC)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000096287106 534444926 /nfs/dbraw/zinc/44/49/26/534444926.db2.gz CNFOBKKUUROLRE-UHFFFAOYSA-N 0 0 451.552 4.814 50 30 JJEARN CC(C)CN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)Nc1ccc(C#N)cc1 ZINC000033518138 519709875 /nfs/dbraw/zinc/70/98/75/519709875.db2.gz AOOPIUMKGKGHDQ-UHFFFAOYSA-N 0 0 458.562 4.913 50 30 JJEARN CC(C)c1ccc(/N=C2/c3ccccc3N(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1 ZINC000016575786 519834254 /nfs/dbraw/zinc/83/42/54/519834254.db2.gz ZPEACADNGNTBRP-OHYPFYFLSA-N 0 0 483.572 4.965 50 30 JJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009454640 519840293 /nfs/dbraw/zinc/84/02/93/519840293.db2.gz FHOIPLIWGWXRJY-DEOSSOPVSA-N 0 0 459.498 4.953 50 30 JJEARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccccc4C#N)c(OCC)c3)C2=N)S1 ZINC000008453045 519894841 /nfs/dbraw/zinc/89/48/41/519894841.db2.gz ATZUBUALOCLFSR-CMBAVNGNSA-N 0 0 473.558 4.955 50 30 JJEARN CCNC(=S)N/N=C/c1cc(Br)c(OCCOc2ccc(C)c(C)c2)c(OCC)c1 ZINC000004207651 519902788 /nfs/dbraw/zinc/90/27/88/519902788.db2.gz WYVIEYORUSPGFT-AFUMVMLFSA-N 0 0 494.455 4.740 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000002772021 519974343 /nfs/dbraw/zinc/97/43/43/519974343.db2.gz WTSQUMRNGPNCGH-CJAUYULYSA-N 0 0 497.613 4.794 50 30 JJEARN CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)Cc2ccccc2)c2ccccc2S1(=O)=O ZINC000003644642 520180419 /nfs/dbraw/zinc/18/04/19/520180419.db2.gz ABIJEKTVARXEFA-UHFFFAOYSA-N 0 0 488.609 4.792 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 ZINC000019904472 520206380 /nfs/dbraw/zinc/20/63/80/520206380.db2.gz FYWGCWGUKZSFJN-QYBDOPJKSA-N 0 0 465.546 4.920 50 30 JJEARN CCCCCOc1ccc(-c2n[nH]c(=O)cc2NN=Cc2cc(Cl)c(O)c(OC)c2)cc1 ZINC000043191060 520247219 /nfs/dbraw/zinc/24/72/19/520247219.db2.gz HTUKDXDNMLPYMA-AFUMVMLFSA-N 0 0 456.930 4.820 50 30 JJEARN CCCCCOc1ccc(/C=C2\S/C(=N\S(=O)(=O)c3ccccc3)N(CC)C2=O)cc1OC ZINC000013843687 520249331 /nfs/dbraw/zinc/24/93/31/520249331.db2.gz IGBQRPQCTMCZLX-ISSOZRQYSA-N 0 0 488.631 4.945 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)CCC1CCCCC1)(C(F)(F)F)C(=O)N2Cc1cccnc1 ZINC000012402196 520289902 /nfs/dbraw/zinc/28/99/02/520289902.db2.gz WZQWTPLXWIWQMK-RUZDIDTESA-N 0 0 491.554 4.845 50 30 JJEARN CCCOc1c(OC)cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 ZINC000014943510 520296569 /nfs/dbraw/zinc/29/65/69/520296569.db2.gz YOEYAEOKPLRTHV-XFEAKLGESA-N 0 0 450.535 4.715 50 30 JJEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009433855 520332198 /nfs/dbraw/zinc/33/21/98/520332198.db2.gz BBVSLNKEAWKLQC-XMMPIXPASA-N 0 0 458.514 4.658 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009354304 520431562 /nfs/dbraw/zinc/43/15/62/520431562.db2.gz MBZYOWDUXWACJH-QHCPKHFHSA-N 0 0 478.501 4.572 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009424059 520471555 /nfs/dbraw/zinc/47/15/55/520471555.db2.gz GFFMRZOELPOCND-QYBDOPJKSA-N 0 0 484.552 4.972 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 ZINC000000648570 520495739 /nfs/dbraw/zinc/49/57/39/520495739.db2.gz JWCFNKOHBQRAEO-SANMLTNESA-N 0 0 477.557 4.814 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000844540 520498846 /nfs/dbraw/zinc/49/88/46/520498846.db2.gz LZPDBOMBWHFKGX-UUOWRZLLSA-N 0 0 462.502 4.528 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000001427472 520498936 /nfs/dbraw/zinc/49/89/36/520498936.db2.gz KAPQGIUOKOUHRH-GAJHUEQPSA-N 0 0 451.544 4.598 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC(C)=O)cc1 ZINC000001427473 520500262 /nfs/dbraw/zinc/50/02/62/520500262.db2.gz KAPQGIUOKOUHRH-HXOBKFHXSA-N 0 0 451.544 4.598 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000020609428 520501224 /nfs/dbraw/zinc/50/12/24/520501224.db2.gz FFDBPDWHVJDZLB-XTZPKPCCSA-N 0 0 475.541 4.655 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 ZINC000037223929 520504456 /nfs/dbraw/zinc/50/44/56/520504456.db2.gz NDZHXORLOUSARU-TUACAJSNSA-N 0 0 477.532 4.540 50 30 JJEARN CCOC(=O)C1=C(CSc2nc(C(F)F)cc(C)c2C#N)N(CC)C(=O)N[C@@H]1c1ccccc1 ZINC000013960535 520526753 /nfs/dbraw/zinc/52/67/53/520526753.db2.gz KNZOLYHDPJHDAH-HXUWFJFHSA-N 0 0 486.544 4.895 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000009721130 520533058 /nfs/dbraw/zinc/53/30/58/520533058.db2.gz MDDIONIXVZNDDM-AQTBWJFISA-N 0 0 455.532 4.564 50 30 JJEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2cn(Cc3ccccc3)nc2-c2cccnc2)C1=O ZINC000012522195 520537835 /nfs/dbraw/zinc/53/78/35/520537835.db2.gz DZYLHONMUDNFIK-JLPGSUDCSA-N 0 0 492.535 4.820 50 30 JJEARN CC1(C)SC(=S)N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)[C@@H]1N(O)C(=O)Nc1ccccc1 ZINC000012402044 520616216 /nfs/dbraw/zinc/61/62/16/520616216.db2.gz WUWDAMZXLJRGDZ-RMPRMWFFSA-N 0 0 461.525 4.549 50 30 JJEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000009331723 520649431 /nfs/dbraw/zinc/64/94/31/520649431.db2.gz RSBMHTXUJUNNGX-NHFXJNLRSA-N 0 0 491.813 4.866 50 30 JJEARN CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1cccc(C(F)(F)F)c1 ZINC000008637275 520722589 /nfs/dbraw/zinc/72/25/89/520722589.db2.gz LFHNGIXEINUSTQ-UHFFFAOYSA-N 0 0 497.473 4.923 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000009312661 520783252 /nfs/dbraw/zinc/78/32/52/520783252.db2.gz OXIAWAIBRABKKT-CLYVBNDRSA-N 0 0 499.563 4.935 50 30 biogenic JJEARN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009043845 520783916 /nfs/dbraw/zinc/78/39/16/520783916.db2.gz UZXPYXGSWMIFJF-NRFANRHFSA-N 0 0 480.542 4.656 50 30 JJEARN CCOC(=O)COc1cc(-c2ccccc2)nc2ccc(NS(=O)(=O)c3cccc(C#N)c3)cc21 ZINC000033292699 520798700 /nfs/dbraw/zinc/79/87/00/520798700.db2.gz VBUODZOSHDJAMX-UHFFFAOYSA-N 0 0 487.537 4.516 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000033933382 520823216 /nfs/dbraw/zinc/82/32/16/520823216.db2.gz WIKQDQCTOAGHNF-PBPSECFOSA-N 0 0 455.601 4.893 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000847998 520823723 /nfs/dbraw/zinc/82/37/23/520823723.db2.gz UUEVMBRVIUIASZ-LAUBAEHRSA-N 0 0 474.395 4.775 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000035830489 520824099 /nfs/dbraw/zinc/82/40/99/520824099.db2.gz UNAHLEJNWDDJBU-WVMBUTMQSA-N 0 0 494.569 4.740 50 30 JJEARN CC1=C(C(=O)c2ccccc2)[C@](NC(=O)CC(C)C)(C(F)(F)F)C(=O)N1Cc1ccccc1 ZINC000012402716 520829584 /nfs/dbraw/zinc/82/95/84/520829584.db2.gz GZDGWYBZWWKIEQ-XMMPIXPASA-N 0 0 458.480 4.649 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009244027 520860907 /nfs/dbraw/zinc/86/09/07/520860907.db2.gz TZXQZFXPXSPNHK-RUZDIDTESA-N 0 0 488.540 4.753 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009461404 520876621 /nfs/dbraw/zinc/87/66/21/520876621.db2.gz ORLIFJPMFCQLGS-VWLOTQADSA-N 0 0 489.572 4.738 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009339541 520880253 /nfs/dbraw/zinc/88/02/53/520880253.db2.gz MIJIDWUDQLPAMK-OAQYLSRUSA-N 0 0 480.542 4.656 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009354031 520880942 /nfs/dbraw/zinc/88/09/42/520880942.db2.gz VTFAPABVYWJLTL-DEOSSOPVSA-N 0 0 475.497 4.591 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009353156 520881044 /nfs/dbraw/zinc/88/10/44/520881044.db2.gz SECHALKBMBKLAD-QHCPKHFHSA-N 0 0 474.469 4.785 50 30 JJEARN CCN(CC)c1ccc(/C=[NH+]/[N-]c2nc(-c3cc4cccc(OC)c4oc3=O)cs2)c(O)c1 ZINC000015686605 520882789 /nfs/dbraw/zinc/88/27/89/520882789.db2.gz NPYAOIFGQDGXEL-DHRITJCHSA-N 0 0 464.547 4.923 50 30 JJEARN CCCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)c1 ZINC000016733382 520899109 /nfs/dbraw/zinc/89/91/09/520899109.db2.gz MUVGFNFBZLNDDG-QFIPXVFZSA-N 0 0 465.575 4.792 50 30 JJEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 ZINC000004788251 520917523 /nfs/dbraw/zinc/91/75/23/520917523.db2.gz BJKCWLHCIBPGJA-WSNNEZGNSA-N 0 0 495.616 4.964 50 30 JJEARN CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccccc2)cc1 ZINC000002531852 520920849 /nfs/dbraw/zinc/92/08/49/520920849.db2.gz HJSFOGBSKNOQNX-OVVQPSECSA-N 0 0 474.538 4.770 50 30 JJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009375277 521034442 /nfs/dbraw/zinc/03/44/42/521034442.db2.gz BBSBVBVHQRJRPT-XMMPIXPASA-N 0 0 459.498 4.885 50 30 JJEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@@H]3c2ccc(C)o2)cc1OC ZINC000009434986 521242041 /nfs/dbraw/zinc/24/20/41/521242041.db2.gz GKXUEDJSVQLJSD-GKVSMKOHSA-N 0 0 451.519 4.530 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCOC)cc1OC ZINC000027987951 521268071 /nfs/dbraw/zinc/26/80/71/521268071.db2.gz URZWVVAPXODVHZ-VWLOTQADSA-N 0 0 497.588 4.662 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OCC ZINC000009066674 521269241 /nfs/dbraw/zinc/26/92/41/521269241.db2.gz YMRSGDOTUZWIKD-DEOSSOPVSA-N 0 0 458.514 4.658 50 30 JJEARN CCOC(=O)c1c(N)n(-c2ccccc2)c2c1[C@H](c1ccc(Br)cc1)[C@@H](C#N)C(=N)O2 ZINC000003246071 521406398 /nfs/dbraw/zinc/40/63/98/521406398.db2.gz AIJUYGIGGBWQQW-IAGOWNOFSA-N 0 0 479.334 4.640 50 30 JJEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009424527 521417617 /nfs/dbraw/zinc/41/76/17/521417617.db2.gz STGZQEYPKUZQCD-UPCLLVRISA-N 0 0 459.498 4.780 50 30 JJEARN CCOc1ccccc1-n1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1cccnc1 ZINC000009492053 521445791 /nfs/dbraw/zinc/44/57/91/521445791.db2.gz SZVHJPBBPYXMIN-GOSISDBHSA-N 0 0 476.606 4.551 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009273001 521483163 /nfs/dbraw/zinc/48/31/63/521483163.db2.gz DZDODMCOOINDQK-QFIPXVFZSA-N 0 0 472.453 4.554 50 30 JJEARN CCOC(=O)c1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984487 521484577 /nfs/dbraw/zinc/48/45/77/521484577.db2.gz YUNOEEBSRWUDAI-UHFFFAOYSA-N 0 0 493.537 4.530 50 30 JJEARN CCOc1ccccc1NC=C1C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O ZINC000020575926 521513904 /nfs/dbraw/zinc/51/39/04/521513904.db2.gz FYESWXOCXBBECB-MOSHPQCFSA-N 0 0 458.536 4.772 50 30 JJEARN CCOc1ccccc1NC=C1C(=O)c2sccc2N(Cc2ccc(C)cc2)S1(=O)=O ZINC000020575717 521514411 /nfs/dbraw/zinc/51/44/11/521514411.db2.gz XQLOFXHRETVFKB-STZFKDTASA-N 0 0 454.573 4.941 50 30 JJEARN CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000008980292 521535312 /nfs/dbraw/zinc/53/53/12/521535312.db2.gz DJRQNQKRIGYSEI-QFIPXVFZSA-N 0 0 457.578 4.543 50 30 JJEARN CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O ZINC000009193964 521541711 /nfs/dbraw/zinc/54/17/11/521541711.db2.gz DFQMKEZXAJOOOO-UHFFFAOYSA-N 0 0 467.930 4.773 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)nc1C ZINC000009008608 521612000 /nfs/dbraw/zinc/61/20/00/521612000.db2.gz JFAJBLBURIBERZ-IBGZPJMESA-N 0 0 462.527 4.720 50 30 JJEARN CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)c(C#N)c1C ZINC000002877598 521612597 /nfs/dbraw/zinc/61/25/97/521612597.db2.gz DEWIMGKSXRQMOW-UHFFFAOYSA-N 0 0 452.561 4.601 50 30 aggregator JJEARN CCCn1cc(CNC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)Nc2ccccc2CC)c(C)n1 ZINC000032972985 521649593 /nfs/dbraw/zinc/64/95/93/521649593.db2.gz ZAHKBMOAFBGZBP-UHFFFAOYSA-N 0 0 493.608 4.588 50 30 JJEARN CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N ZINC000036784844 521696043 /nfs/dbraw/zinc/69/60/43/521696043.db2.gz SGXKSGOYTQDRTI-UHFFFAOYSA-N 0 0 481.525 4.923 50 30 JJEARN CCCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccc(C)cc2)c2ccccc2S1(=O)=O ZINC000008612280 521703375 /nfs/dbraw/zinc/70/33/75/521703375.db2.gz JQHTXDNSGZMEGI-UHFFFAOYSA-N 0 0 491.565 4.583 50 30 JJEARN COc1cc(-c2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C2C(=O)CCCC2=N3)cc(OC)c1OC ZINC000009731723 521907643 /nfs/dbraw/zinc/90/76/43/521907643.db2.gz IXUSATJBEYRJGM-NRFANRHFSA-N 0 0 466.925 4.646 50 30 JJEARN COc1cc(/C=C2/S/C(=N\c3ccccc3C(F)(F)F)NC2=O)cc(OC)c1OC(C)=O ZINC000033293501 521951162 /nfs/dbraw/zinc/95/11/62/521951162.db2.gz BUMZFBZAVNMKCX-LICLKQGHSA-N 0 0 466.437 4.540 50 30 JJEARN COc1cc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)cc(Br)c1O ZINC000033290991 521952902 /nfs/dbraw/zinc/95/29/02/521952902.db2.gz KUMJYZBFGALLHU-RIYZIHGNSA-N 0 0 484.169 4.817 50 30 JJEARN COc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)cc(I)c1O ZINC000015932008 521953217 /nfs/dbraw/zinc/95/32/17/521953217.db2.gz IHYNMGWCRFGWEP-RIYZIHGNSA-N 0 0 486.718 4.550 50 30 JJEARN COc1cc(/C=C2\Oc3c(ccc([O-])c3C[N@H+](C)Cc3ccccc3)C2=O)cc(OC)c1OC ZINC000020611193 521965759 /nfs/dbraw/zinc/96/57/59/521965759.db2.gz ZELUUNGVTCNOHQ-UUYOSTAYSA-N 0 0 461.514 4.666 50 30 biogenic JJEARN COc1cc(/C=C2\Oc3c(ccc(OC(=O)c4ccc5c(c4)OCO5)c3C)C2=O)cc(OC)c1OC ZINC000011866190 521969875 /nfs/dbraw/zinc/96/98/75/521969875.db2.gz YRBOKTPQGOAMIT-NKVSQWTQSA-N 0 0 490.464 4.585 50 30 biogenic JJEARN COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1Oc1nc(Cl)ncc1F ZINC000002185213 522005721 /nfs/dbraw/zinc/00/57/21/522005721.db2.gz BPSRLGSLQJDPMJ-OXUBWTJQSA-N 0 0 485.928 4.602 50 30 JJEARN COC(=O)c1ccc(COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)c3ccccc3)cc2)cc1 ZINC000009443573 522046429 /nfs/dbraw/zinc/04/64/29/522046429.db2.gz KRVIPXAVEXZGRD-DEOSSOPVSA-N 0 0 456.498 4.563 50 30 JJEARN COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000008869756 522117669 /nfs/dbraw/zinc/11/76/69/522117669.db2.gz LTGQHYCPKUECAE-DSWYMIRZSA-N 0 0 491.544 4.773 50 30 JJEARN COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(F)c2)C3=O)cc(OC)c1OC ZINC000009303795 522171328 /nfs/dbraw/zinc/17/13/28/522171328.db2.gz XEBSSGLEFSFNQR-JMIUGGIZSA-N 0 0 450.418 4.687 50 30 JJEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC)c(OC)c1)O2 ZINC000016741245 522180143 /nfs/dbraw/zinc/18/01/43/522180143.db2.gz DZIPTRUKSBNGDO-MYYYXRDXSA-N 0 0 482.492 4.959 50 30 JJEARN COc1cc(C2=C/C(=C3/N=C(c4ccc(F)cc4)OC3=O)c3ccccc3O2)ccc1OCC#N ZINC000009409731 522308027 /nfs/dbraw/zinc/30/80/27/522308027.db2.gz CPBGFKHDFXOOOD-QQTULTPQSA-N 0 0 468.440 4.885 50 30 JJEARN COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/OC(=O)c1cccc(C(F)(F)F)c1 ZINC000001405899 522400181 /nfs/dbraw/zinc/40/01/81/522400181.db2.gz DYUCLYNGLKQDIO-OPEKNORGSA-N 0 0 451.788 4.522 50 30 JJEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(C)cc2)nc1C ZINC000009008309 522421833 /nfs/dbraw/zinc/42/18/33/522421833.db2.gz HJYNPOPJUHWGOW-HXUWFJFHSA-N 0 0 492.553 4.646 50 30 JJEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000009008310 522423725 /nfs/dbraw/zinc/42/37/25/522423725.db2.gz HJYNPOPJUHWGOW-FQEVSTJZSA-N 0 0 492.553 4.646 50 30 JJEARN CNc1ccccc1C(=O)N=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 ZINC000014671546 522655392 /nfs/dbraw/zinc/65/53/92/522655392.db2.gz HWZXSXAWKROZRH-UHFFFAOYSA-N 0 0 475.984 4.710 50 30 JJEARN CN(CCC#N)C(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1ccc([N+](=O)[O-])cc1 ZINC000009562016 522668422 /nfs/dbraw/zinc/66/84/22/522668422.db2.gz SCNZKVBWCBBTGL-KNTRCKAVSA-N 0 0 484.512 4.549 50 30 JJEARN CNc1nc(=NN=Cc2cc([N+](=O)[O-])ccc2Cl)nc(Nc2cccc(C(F)(F)F)c2)[nH]1 ZINC000006136071 522686254 /nfs/dbraw/zinc/68/62/54/522686254.db2.gz HXVHFTDTEIUGHJ-PGGKNCGUSA-N 0 0 466.811 4.683 50 30 JJEARN COc1cc(OC)c(NC=C2C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1Cl ZINC000020558913 522797358 /nfs/dbraw/zinc/79/73/58/522797358.db2.gz YLFDNOAUVKTQTJ-OEAKJJBVSA-N 0 0 484.961 4.843 50 30 JJEARN COc1cc(OC)c([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4cccc(F)c4)nn32)cc1OC ZINC000009597484 522833259 /nfs/dbraw/zinc/83/32/59/522833259.db2.gz VSPYQPDNHMQZRW-HSZRJFAPSA-N 0 0 496.564 4.757 50 30 JJEARN COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(C(C)(C)C)cc2)N2NN=NC2=N1 ZINC000010231949 522864707 /nfs/dbraw/zinc/86/47/07/522864707.db2.gz ONVAYMFNDHCZNI-LJQANCHMSA-N 0 0 451.914 4.546 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019771079 522880097 /nfs/dbraw/zinc/88/00/97/522880097.db2.gz OBJLGBIWIQHYBL-NYHFZMIOSA-N 0 0 452.894 4.783 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000001201495 522881469 /nfs/dbraw/zinc/88/14/69/522881469.db2.gz FGHMVIQHOAFHHR-WNSKOXEYSA-N 0 0 451.906 4.603 50 30 JJEARN COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000003664621 522893128 /nfs/dbraw/zinc/89/31/28/522893128.db2.gz CSNDNKVWOBSGNZ-IBGZPJMESA-N 0 0 487.434 4.568 50 30 JJEARN COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008857471 522893387 /nfs/dbraw/zinc/89/33/87/522893387.db2.gz YOXJYABLTQKGAL-HXUWFJFHSA-N 0 0 467.909 4.511 50 30 JJEARN COc1cc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000015836384 522916577 /nfs/dbraw/zinc/91/65/77/522916577.db2.gz XPXKSNHOCDXLMT-HSZRJFAPSA-N 0 0 450.510 4.783 50 30 JJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cc(OC)c(OC)cc2OC)ccc1O ZINC000033026428 522922546 /nfs/dbraw/zinc/92/25/46/522922546.db2.gz CHFZWAJRZYEUTH-ODCWNRFASA-N 0 0 492.528 4.681 50 30 JJEARN COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Cl)cc1O ZINC000001119570 522928010 /nfs/dbraw/zinc/92/80/10/522928010.db2.gz IBXUNPQOIUITNC-QFIPXVFZSA-N 0 0 450.947 4.867 50 30 JJEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000009312180 522954169 /nfs/dbraw/zinc/95/41/69/522954169.db2.gz NLMXJSSXCHRBKO-QUGAMOGWSA-N 0 0 485.536 4.545 50 30 biogenic JJEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O ZINC000009312981 522954567 /nfs/dbraw/zinc/95/45/67/522954567.db2.gz RCBKGRHRMFOMOX-CPJLOUKISA-N 0 0 471.509 4.503 50 30 JJEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4cccc(C)c4)nn32)cc(OC)c1OC ZINC000010059677 522957217 /nfs/dbraw/zinc/95/72/17/522957217.db2.gz YZKQQRKMCFKVFJ-QHCPKHFHSA-N 0 0 492.601 4.927 50 30 JJEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc(OC)c1OC ZINC000009237688 522957547 /nfs/dbraw/zinc/95/75/47/522957547.db2.gz VJMCUFWEJWKAIX-QFIPXVFZSA-N 0 0 478.574 4.618 50 30 JJEARN COc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)cc(OC)c1OC ZINC000028053060 522968307 /nfs/dbraw/zinc/96/83/07/522968307.db2.gz NYIGYPGZORYKQX-CMJOXMDJSA-N 0 0 462.502 4.673 50 30 JJEARN COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)NC3(C#N)CCCCC3)c3ccccc3n2)cc1OC ZINC000010382934 523103372 /nfs/dbraw/zinc/10/33/72/523103372.db2.gz YRIJUUXTEWITSZ-SFHVURJKSA-N 0 0 487.556 4.807 50 30 JJEARN COC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1/N=C/c1ccccc1O ZINC000033246277 523209108 /nfs/dbraw/zinc/20/91/08/523209108.db2.gz IFBLLVYNSONXNA-RWOVVYLESA-N 0 0 453.336 4.757 50 30 JJEARN COc1ccc(-c2nnc(S/C(=N/Nc3ccc(Cl)cc3Cl)C(C)=O)n2C)cc1 ZINC000013810472 523258194 /nfs/dbraw/zinc/25/81/94/523258194.db2.gz CXXRAACRLLUWKZ-HKOYGPOVSA-N 0 0 450.351 4.904 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(O)c1 ZINC000009506712 523280441 /nfs/dbraw/zinc/28/04/41/523280441.db2.gz CRIDXARXQNTEQS-SANMLTNESA-N 0 0 487.552 4.894 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1Cl ZINC000009359715 523281095 /nfs/dbraw/zinc/28/10/95/523281095.db2.gz CAAKUWDTOZXBTK-HXUWFJFHSA-N 0 0 464.345 4.925 50 30 JJEARN COc1ccc(-n2c(C)c(C)c3c4nc(CO/N=C/c5ccc(Cl)cc5)nn4cnc32)cc1 ZINC000009061229 523311848 /nfs/dbraw/zinc/31/18/48/523311848.db2.gz TYALQXBIKZLIAW-KKMKTNMSSA-N 0 0 460.925 4.898 50 30 JJEARN COc1ccc(/C(C)=N/OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1OC ZINC000012343339 523365105 /nfs/dbraw/zinc/36/51/05/523365105.db2.gz FYHPLKCXRAWLAI-MZJWZYIUSA-N 0 0 451.552 4.566 50 30 JJEARN COc1ccc(/C=C2\CCC/C(=C/c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC ZINC000021299362 523416832 /nfs/dbraw/zinc/41/68/32/523416832.db2.gz UXPJQPODQDLGGD-QUDUTFMFSA-N 0 0 454.519 4.958 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3cc(OC)c(OC)c(OC)c3)CO4)C2=O)cc1 ZINC000013691560 523421297 /nfs/dbraw/zinc/42/12/97/523421297.db2.gz RHGRWUORRVCQFS-KSEXSDGBSA-N 0 0 489.524 4.689 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)c(OC)c1OC ZINC000020610681 523422274 /nfs/dbraw/zinc/42/22/74/523422274.db2.gz VPQPGJTXWKINJI-NNMJQWOPSA-N 0 0 453.535 4.512 50 30 biogenic JJEARN COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)c(OC)c1 ZINC000009419280 523425458 /nfs/dbraw/zinc/42/54/58/523425458.db2.gz YFKJMJDCWCYYGH-JJFYIABZSA-N 0 0 472.902 4.741 50 30 JJEARN CCn1cc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cn1 ZINC000022579450 523480856 /nfs/dbraw/zinc/48/08/56/523480856.db2.gz YFNFAEQBJDPYJD-FNZWTVRRSA-N 0 0 467.573 4.607 50 30 JJEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)cc1 ZINC000014671529 523546906 /nfs/dbraw/zinc/54/69/06/523546906.db2.gz BQIMEDQRLSKZCI-UHFFFAOYSA-N 0 0 476.968 4.677 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1F ZINC000016805194 523561571 /nfs/dbraw/zinc/56/15/71/523561571.db2.gz YCJBWHSZYJQQMF-OAQYLSRUSA-N 0 0 497.320 4.770 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)cc1C ZINC000009271696 523562940 /nfs/dbraw/zinc/56/29/40/523562940.db2.gz SJHQRHRNXSYTCR-QFIPXVFZSA-N 0 0 493.357 4.940 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2OC)cc1 ZINC000009339496 523567513 /nfs/dbraw/zinc/56/75/13/523567513.db2.gz TYVFELBHTBBKTA-HXUWFJFHSA-N 0 0 450.516 4.560 50 30 JJEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=Cc2ccc(OC)c(OC)c2OC)C3=O)cc1 ZINC000011869885 523588730 /nfs/dbraw/zinc/58/87/30/523588730.db2.gz CRRLQODEPJAXFT-CFRMEGHHSA-N 0 0 476.481 4.599 50 30 biogenic JJEARN COc1ccc(C(=O)CSc2nc3n(n2)[C@@H](c2ccccc2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000020850203 523590653 /nfs/dbraw/zinc/59/06/53/523590653.db2.gz DCSNNFZWIUVWDX-QHCPKHFHSA-N 0 0 474.586 4.920 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000020561838 523662394 /nfs/dbraw/zinc/66/23/94/523662394.db2.gz FPLYPBVVPVQIBY-AHYKXKOGSA-N 0 0 466.361 4.558 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1coc2ccc(Cl)cc2c1=O ZINC000012385076 523665223 /nfs/dbraw/zinc/66/52/23/523665223.db2.gz NCEFKNDXPJLFPE-APKAMQJDSA-N 0 0 464.905 4.677 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1c(F)cccc1Cl ZINC000016383105 523666508 /nfs/dbraw/zinc/66/65/08/523666508.db2.gz JXGOACCDDLZCBJ-RZVZBCHOSA-N 0 0 475.944 4.578 50 30 JJEARN CN1C(=O)C(=NNc2cccc3cccnc32)c2cc(Br)cc(Br)c21 ZINC000015016481 523677683 /nfs/dbraw/zinc/67/76/83/523677683.db2.gz XJTKLVIEVUHDMW-KQWNVCNZSA-N 0 0 460.129 4.552 50 30 JJEARN COc1ccc(C(=O)Nc2ccc(/C(C)=N\NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1 ZINC000020568755 523747319 /nfs/dbraw/zinc/74/73/19/523747319.db2.gz UNNYATLGJHGQDY-WGARJPEWSA-N 0 0 492.384 4.957 50 30 JJEARN COCCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2Br)S/C1=N\c1ccccc1 ZINC000009720712 523787674 /nfs/dbraw/zinc/78/76/74/523787674.db2.gz MBZLZGNSFBBVMA-CRUFNBOHSA-N 0 0 477.380 4.717 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000016731008 523792944 /nfs/dbraw/zinc/79/29/44/523792944.db2.gz MPEOYRADKNDCHY-VWLOTQADSA-N 0 0 491.515 4.638 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(O)c1 ZINC000009463483 523794868 /nfs/dbraw/zinc/79/48/68/523794868.db2.gz ZVROZQQQHBJPBO-RUZDIDTESA-N 0 0 473.525 4.504 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(F)cc1 ZINC000009463619 523795416 /nfs/dbraw/zinc/79/54/16/523795416.db2.gz BMCPKTJBJXIAOT-RUZDIDTESA-N 0 0 475.516 4.938 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000009272815 523795517 /nfs/dbraw/zinc/79/55/17/523795517.db2.gz DARZKOVJGXOHMC-VWLOTQADSA-N 0 0 475.516 4.938 50 30 JJEARN COc1ccc(CC(=O)Nc2cccc(N3CCCN(Cc4ccccc4C#N)C3=O)c2)cc1 ZINC000034735411 523911286 /nfs/dbraw/zinc/91/12/86/523911286.db2.gz FDDNROLPNBCGHO-UHFFFAOYSA-N 0 0 454.530 4.580 50 30 JJEARN COC(=O)[C@H]1C(=O)C2=C(CC1(C)C)Nc1ccc3ncccc3c1[C@H]2c1ccc2c(c1)OCO2 ZINC000012402407 523942099 /nfs/dbraw/zinc/94/20/99/523942099.db2.gz YVHOLQZICOWOJO-ZJSXRUAMSA-N 0 0 456.498 4.563 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002762171 523969509 /nfs/dbraw/zinc/96/95/09/523969509.db2.gz DZGROBGQIBTNNS-OSPHWJPCSA-N 0 0 496.947 4.799 50 30 JJEARN COc1ccc(CCn2c(C)c(C)c3c4nc(CO/N=C/c5ccccc5)nn4cnc32)cc1OC ZINC000009409729 523985930 /nfs/dbraw/zinc/98/59/30/523985930.db2.gz IAKHZVILPZQCMR-WKULSOCRSA-N 0 0 484.560 4.506 50 30 JJEARN COc1ccc(CCn2c(C)c(C)c3c4nc(CO/N=C(/C)c5ccccc5)nn4cnc32)cc1OC ZINC000009305036 523986328 /nfs/dbraw/zinc/98/63/28/523986328.db2.gz SEWKQYVRJZCOQI-MZFJOGFUSA-N 0 0 498.587 4.897 50 30 JJEARN COC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 ZINC000009019377 524006890 /nfs/dbraw/zinc/00/68/90/524006890.db2.gz PJPFYYLRXGXFRX-CDILPITASA-N 0 0 479.492 4.528 50 30 JJEARN COc1ccc(CN=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccccc3OC)C2=O)cc1 ZINC000016677567 524017338 /nfs/dbraw/zinc/01/73/38/524017338.db2.gz MHVKDGXLRSNZBO-HSZRJFAPSA-N 0 0 475.570 4.546 50 30 JJEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)c1ccc(NC(=O)c2ccco2)s1 ZINC000040040151 524034936 /nfs/dbraw/zinc/03/49/36/524034936.db2.gz ROBRMLKTBJCNEX-DEDYPNTBSA-N 0 0 450.516 4.631 50 30 JJEARN COc1ccc(CN2COc3ccc4c(c3C2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C4=O)cc1 ZINC000020649222 524040649 /nfs/dbraw/zinc/04/06/49/524040649.db2.gz QXNQIALQHHSYGC-KSEXSDGBSA-N 0 0 489.524 4.689 50 30 JJEARN COc1ccc(CN2COc3ccc4c(c3C2)O/C(=C\c2cccc(OC)c2OC)C4=O)cc1OC ZINC000013735113 524040672 /nfs/dbraw/zinc/04/06/72/524040672.db2.gz CTMOSEOTILMPRM-MXAYSNPKSA-N 0 0 489.524 4.689 50 30 JJEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009437035 524052740 /nfs/dbraw/zinc/05/27/40/524052740.db2.gz QFWOVTFXQIXMCL-SANMLTNESA-N 0 0 469.537 4.841 50 30 JJEARN COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N(CC(C)C)CC(C)C)cc1 ZINC000009310007 524063643 /nfs/dbraw/zinc/06/36/43/524063643.db2.gz PFMSCTXICNPPTR-JOCHJYFZSA-N 0 0 459.594 4.680 50 30 JJEARN Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c1 ZINC000013027088 524121550 /nfs/dbraw/zinc/12/15/50/524121550.db2.gz OBPFAFXILMBLKJ-UHFFFAOYSA-N 0 0 499.596 4.571 50 30 JJEARN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000009312986 524171796 /nfs/dbraw/zinc/17/17/96/524171796.db2.gz KXXAUTXXRHBAEC-QYBDOPJKSA-N 0 0 469.537 4.840 50 30 biogenic JJEARN Cc1cc(C)cc(-n2c(SCC#N)nc3cc(C(=O)N(C)Cc4ccccc4)ccc3c2=O)c1 ZINC000033078000 524356266 /nfs/dbraw/zinc/35/62/66/524356266.db2.gz AFWRAZUXDTUHBX-UHFFFAOYSA-N 0 0 468.582 4.890 50 30 JJEARN COc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c(OC)c1 ZINC000020575738 524379061 /nfs/dbraw/zinc/37/90/61/524379061.db2.gz AELIACHIAJKIGU-NDENLUEZSA-N 0 0 490.990 4.905 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009329612 524384833 /nfs/dbraw/zinc/38/48/33/524384833.db2.gz VPIXYXOUXQKMIH-VFQKSYQASA-N 0 0 471.509 4.895 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009379679 524385019 /nfs/dbraw/zinc/38/50/19/524385019.db2.gz TUXRKKRAXFLQBV-LRYJWJCBSA-N 0 0 471.509 4.895 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009379678 524386965 /nfs/dbraw/zinc/38/69/65/524386965.db2.gz TUXRKKRAXFLQBV-GKPWEIJISA-N 0 0 471.509 4.895 50 30 JJEARN COc1ccc(N2C(=O)C[C@@H](SC(=NCc3ccccc3)Nc3ccc(F)cc3)C2=O)cc1 ZINC000022109170 524392572 /nfs/dbraw/zinc/39/25/72/524392572.db2.gz RMRWUTSHZCZXJD-JOCHJYFZSA-N 0 0 463.534 4.677 50 30 JJEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1 ZINC000009724148 524410069 /nfs/dbraw/zinc/41/00/69/524410069.db2.gz ADUNHEVDCXNOBS-UHFFFAOYSA-N 0 0 468.586 4.985 50 30 JJEARN Cc1cccc(NC(=O)N2CCS[C@]23c2cc(F)ccc2N(Cc2cccc(C#N)c2)C3=O)c1 ZINC000036163939 524624433 /nfs/dbraw/zinc/62/44/33/524624433.db2.gz XHIUNFOKXHDJRC-SANMLTNESA-N 0 0 472.545 4.986 50 30 JJEARN COc1ccccc1NC(=S)N/N=C1/c2cc(Br)ccc2N(Cc2ccccc2)C1=O ZINC000003044171 524633018 /nfs/dbraw/zinc/63/30/18/524633018.db2.gz VAESAHYWBAEQNG-QLYXXIJNSA-N 0 0 495.402 4.695 50 30 JJEARN COc1ccc(NC(=S)N/N=C2/c3cc(Br)ccc3N(Cc3ccccc3)C2=O)cc1 ZINC000003044174 524664493 /nfs/dbraw/zinc/66/44/93/524664493.db2.gz QVNQVZVBHSRNQG-QLYXXIJNSA-N 0 0 495.402 4.695 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009424611 524976081 /nfs/dbraw/zinc/97/60/81/524976081.db2.gz SXWZOGJVSVTMGH-NPMXOYFQSA-N 0 0 460.917 4.837 50 30 JJEARN COc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)cc1 ZINC000002424793 524977190 /nfs/dbraw/zinc/97/71/90/524977190.db2.gz KOXRIOKAQNIFDK-HSZRJFAPSA-N 0 0 482.540 4.879 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000009375164 524977214 /nfs/dbraw/zinc/97/72/14/524977214.db2.gz XRPRVURCXYCOIB-SSOJOUAXSA-N 0 0 484.508 4.739 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(O)cc3)ccc2O1 ZINC000009354503 524978196 /nfs/dbraw/zinc/97/81/96/524978196.db2.gz JWCVHVQKQCDWPP-SSOJOUAXSA-N 0 0 455.510 4.537 50 30 JJEARN Cc1cc(I)ccc1/N=C1/c2ccccc2N(CN2CCC(C)CC2)C1=O ZINC000016282089 525010681 /nfs/dbraw/zinc/01/06/81/525010681.db2.gz ZLERMGMZFYBSJT-FLFQWRMESA-N 0 0 473.358 4.756 50 30 JJEARN Cc1ccccc1-c1nnc(SCC(=O)N(CCC#N)c2cccc(C(F)(F)F)c2)n1C ZINC000009127757 525014658 /nfs/dbraw/zinc/01/46/58/525014658.db2.gz ZAUACFBCBPYROR-UHFFFAOYSA-N 0 0 459.497 4.848 50 30 JJEARN COc1ccc([C@@H](C#N)N2CCN(C(=O)c3cc(-c4cccs4)nc4ccccc43)CC2)cc1 ZINC000016046753 525116151 /nfs/dbraw/zinc/11/61/51/525116151.db2.gz MMGUGWACGIWDDG-RUZDIDTESA-N 0 0 468.582 4.995 50 30 JJEARN Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc21 ZINC000010059531 525132285 /nfs/dbraw/zinc/13/22/85/525132285.db2.gz KMVCMGQJOUUGGP-JWIQXXRHSA-N 0 0 475.928 4.784 50 30 JJEARN COc1ccc([C@@](O)(C#CC#C[C@](O)(c2ccccc2)c2ccc(OC)cc2)c2ccccc2)cc1 ZINC000003122055 525283333 /nfs/dbraw/zinc/28/33/33/525283333.db2.gz HVYXVJAJEZOHRC-MEKGRNQZSA-N 0 0 474.556 4.883 50 30 JJEARN Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)o1 ZINC000033011644 525315162 /nfs/dbraw/zinc/31/51/62/525315162.db2.gz OGIIMNYNIRGLAA-UHFFFAOYSA-N 0 0 486.503 4.795 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000009068567 525388856 /nfs/dbraw/zinc/38/88/56/525388856.db2.gz LSJCXBMQMVKOKX-FQEVSTJZSA-N 0 0 468.506 4.699 50 30 JJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4C)nn32)cc1OC ZINC000009856557 525393717 /nfs/dbraw/zinc/39/37/17/525393717.db2.gz HJOBTJWVZBWPQS-QHCPKHFHSA-N 0 0 462.575 4.918 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cn2)[C@H]3c2ccccn2)cc1 ZINC000016265760 525395928 /nfs/dbraw/zinc/39/59/28/525395928.db2.gz XIMCWDBPAISFMV-PIIWDFAUSA-N 0 0 480.568 4.794 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 ZINC000010075300 525396137 /nfs/dbraw/zinc/39/61/37/525396137.db2.gz XPNKFNPKQXFJTQ-NTKDMRAZSA-N 0 0 482.536 4.963 50 30 JJEARN COc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2S(C)(=O)=O)cc1 ZINC000021722863 525396971 /nfs/dbraw/zinc/39/69/71/525396971.db2.gz XRDSIPUHBWLHGN-GKVSMKOHSA-N 0 0 464.543 4.622 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1OC ZINC000008990508 525401407 /nfs/dbraw/zinc/40/14/07/525401407.db2.gz QMRCKBSGAQGXAA-MYYSRTQBSA-N 0 0 492.528 4.681 50 30 JJEARN COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)c(OC)c1OC ZINC000035494207 525434446 /nfs/dbraw/zinc/43/44/46/525434446.db2.gz JAIOTHSSLPTWPD-FBLLAGFSSA-N 0 0 471.557 4.855 50 30 JJEARN Cc1ccc(S(=O)(=O)N=C(Nc2ccc(Cl)c(Cl)c2)Nc2nc(C)cc(C)n2)cc1 ZINC000015685100 525480116 /nfs/dbraw/zinc/48/01/16/525480116.db2.gz IVYBJUVYTDLQOG-UHFFFAOYSA-N 0 0 464.378 4.978 50 30 JJEARN COc1ccc2c(c1)/C(=C1\N=C(c3ccccc3)OC1=O)C=C(c1ccc(OCC#N)c(OC)c1)O2 ZINC000009183766 525506049 /nfs/dbraw/zinc/50/60/49/525506049.db2.gz LHBBIWDFZASZGO-QLYXXIJNSA-N 0 0 480.476 4.754 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009359771 525517844 /nfs/dbraw/zinc/51/78/44/525517844.db2.gz XSTVRGWUVNVOOX-IQMFZBJNSA-N 0 0 460.917 4.837 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000009312268 525518965 /nfs/dbraw/zinc/51/89/65/525518965.db2.gz XZQOCXBBFZTTTE-GYCJOSAFSA-N 0 0 470.481 4.697 50 30 JJEARN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)Nc1ccccc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036164183 525580883 /nfs/dbraw/zinc/58/08/83/525580883.db2.gz CCWSDNKJLSZAGY-AREMUKBSSA-N 0 0 470.554 4.547 50 30 JJEARN COc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1ccccc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036164186 525595320 /nfs/dbraw/zinc/59/53/20/525595320.db2.gz CCWSDNKJLSZAGY-SANMLTNESA-N 0 0 470.554 4.547 50 30 JJEARN COc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1ccc(F)cc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036164229 525596099 /nfs/dbraw/zinc/59/60/99/525596099.db2.gz LIKJRLREJLZRDQ-SANMLTNESA-N 0 0 488.544 4.686 50 30 JJEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C1=O)cn2C ZINC000009420857 525600216 /nfs/dbraw/zinc/60/02/16/525600216.db2.gz SULIGHIHRKCCPX-BHGWPJFGSA-N 0 0 479.485 4.710 50 30 JJEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccnc3)sc2c1 ZINC000009292908 525668776 /nfs/dbraw/zinc/66/87/76/525668776.db2.gz PKQBBHZXSOHLCU-QKFKETGDSA-N 0 0 499.548 4.806 50 30 JJEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccnc3)sc2c1 ZINC000009292911 525670697 /nfs/dbraw/zinc/67/06/97/525670697.db2.gz PKQBBHZXSOHLCU-PSLXWICFSA-N 0 0 499.548 4.806 50 30 JJEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nnc(Nc3cccc(C)c3)s2)c1C#N ZINC000016629654 525682882 /nfs/dbraw/zinc/68/28/82/525682882.db2.gz MZDRWPWSQOKTRN-GOSISDBHSA-N 0 0 482.635 4.790 50 30 JJEARN Cc1ccc(-n2c(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)nc3ccccc3c2=O)cc1C ZINC000010410447 525901512 /nfs/dbraw/zinc/90/15/12/525901512.db2.gz XDYGREZLGFGZRX-IBGZPJMESA-N 0 0 460.603 4.826 50 30 JJEARN COc1cccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CCN(c3cc(C)ccc3C)CC2)c1 ZINC000037008955 525926980 /nfs/dbraw/zinc/92/69/80/525926980.db2.gz MDORAEWQQYCWIZ-UHFFFAOYSA-N 0 0 472.589 4.610 50 30 JJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009334369 526021845 /nfs/dbraw/zinc/02/18/45/526021845.db2.gz XLIOXPMYCUQZIJ-DEOSSOPVSA-N 0 0 459.546 4.647 50 30 JJEARN Cc1ccc2[nH]c(SCc3noc(CCC(=O)Nc4sc5c(c4C#N)CCCC5)n3)nc2c1 ZINC000033270730 526101193 /nfs/dbraw/zinc/10/11/93/526101193.db2.gz HWAHMFFBRXTCGC-UHFFFAOYSA-N 0 0 478.603 4.930 50 30 JJEARN Cc1ccc(C(=O)N2CCN(c3oc(-c4ccc(COc5ccccc5)o4)nc3C#N)CC2)cc1 ZINC000033011544 526116094 /nfs/dbraw/zinc/11/60/94/526116094.db2.gz PQNGQDKPZNQPGK-UHFFFAOYSA-N 0 0 468.513 4.656 50 30 JJEARN Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccccc1C)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167278 526198195 /nfs/dbraw/zinc/19/81/95/526198195.db2.gz VTVNLFJVVGGDPN-HHHXNRCGSA-N 0 0 453.567 4.764 50 30 JJEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O ZINC000011869641 526218316 /nfs/dbraw/zinc/21/83/16/526218316.db2.gz IWIMPOONAJJYPK-MSXFZWOLSA-N 0 0 492.480 4.565 50 30 biogenic JJEARN S=C(NCc1ccccc1)N/N=C/c1cccc(OCCOc2ccc(Br)cc2)c1 ZINC000009299657 526383722 /nfs/dbraw/zinc/38/37/22/526383722.db2.gz UQQBCBRDNIJXQN-YZSQISJMSA-N 0 0 484.419 4.905 50 30 JJEARN N#CC(Cc1ccc2c(c1)OCO2)(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)cc1 ZINC000009125311 526430201 /nfs/dbraw/zinc/43/02/01/526430201.db2.gz WAKVOYPEFYSDTH-UHFFFAOYSA-N 0 0 462.889 4.731 50 30 JJEARN N#CCCn1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c(-c2ccc(Cl)cc2)n1 ZINC000009157533 526467773 /nfs/dbraw/zinc/46/77/73/526467773.db2.gz ZYQBVULXZMYWSN-NTKDMRAZSA-N 0 0 461.953 4.863 50 30 JJEARN N#CCOc1ccc(Br)cc1/C=C1\SC(=S)N(Cc2ccc(F)cc2)C1=O ZINC000009295764 526473470 /nfs/dbraw/zinc/47/34/70/526473470.db2.gz FQRYVIFRRNFSDV-YVLHZVERSA-N 0 0 463.353 4.892 50 30 JJEARN N#CCSc1nc2cc(C(=O)NCc3cccc(Cl)c3)ccc2c(=O)n1Cc1ccccc1 ZINC000009775354 526478876 /nfs/dbraw/zinc/47/88/76/526478876.db2.gz MYSZNBGYLOIZNY-UHFFFAOYSA-N 0 0 474.973 4.644 50 30 JJEARN N#CCn1c(CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)nc2ccccc2c1=O ZINC000009119782 526488216 /nfs/dbraw/zinc/48/82/16/526488216.db2.gz AUOOYYJKROEVIH-UHFFFAOYSA-N 0 0 483.597 4.813 50 30 JJEARN N#CCn1c(COC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)nc2ccccc2c1=O ZINC000009442872 526488450 /nfs/dbraw/zinc/48/84/50/526488450.db2.gz XEKFGBWDEKBEQB-UHFFFAOYSA-N 0 0 463.415 4.963 50 30 JJEARN Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)cc1 ZINC000008882804 526522062 /nfs/dbraw/zinc/52/20/62/526522062.db2.gz WVGVKIJHIWZLEL-UHFFFAOYSA-N 0 0 461.518 4.591 50 30 JJEARN Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCN([C@@H](C#N)c2ccc(F)cc2)CC1 ZINC000012882143 526571835 /nfs/dbraw/zinc/57/18/35/526571835.db2.gz ZBYYQERGCFAXOV-FQEVSTJZSA-N 0 0 454.958 4.934 50 30 JJEARN N#Cc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccc(F)cc3)c2)cc1 ZINC000033264975 526652314 /nfs/dbraw/zinc/65/23/14/526652314.db2.gz SGEAMOYHHOQHNL-UHFFFAOYSA-N 0 0 485.544 4.544 50 30 JJEARN N#Cc1ccc(NC(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2csc(COc3ccccc3F)n2)cc1 ZINC000034906428 526656552 /nfs/dbraw/zinc/65/65/52/526656552.db2.gz QBWGALNELJGLIO-WOJBJXKFSA-N 0 0 493.564 4.596 50 30 JJEARN N#Cc1ccc([C@@H]2[C@@H](Oc3ccc(F)cc3Cl)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000048253295 526688140 /nfs/dbraw/zinc/68/81/40/526688140.db2.gz CXYLDKBIHLTBDO-DNQXCXABSA-N 0 0 493.922 4.579 50 30 JJEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)s1 ZINC000017163089 526690182 /nfs/dbraw/zinc/69/01/82/526690182.db2.gz UVPCRCAMDQJWAX-GOSISDBHSA-N 0 0 484.375 4.696 50 30 JJEARN N#Cc1cccc(CN2C(=O)[C@]3(SCCN3C(=O)c3ccc(F)cc3)c3cc(Cl)ccc32)c1 ZINC000036167380 526702122 /nfs/dbraw/zinc/70/21/22/526702122.db2.gz VMNGUABXFPVLKZ-RUZDIDTESA-N 0 0 477.948 4.940 50 30 JJEARN N=C(NOC(=O)c1cccs1)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000008626666 526810610 /nfs/dbraw/zinc/81/06/10/526810610.db2.gz PAQKRDBZWNKOBG-UHFFFAOYSA-N 0 0 451.382 4.945 50 30 JJEARN O=C1/C(=N\c2cccc(Br)c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1 ZINC000019831001 526949234 /nfs/dbraw/zinc/94/92/34/526949234.db2.gz HIKJORXPFACJBN-COOPMVRXSA-N 0 0 493.380 4.835 50 30 JJEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1cc2c(cc1Br)OCO2 ZINC000033290976 527040543 /nfs/dbraw/zinc/04/05/43/527040543.db2.gz NBDIIFVLZKIOAR-GIDUJCDVSA-N 0 0 482.153 4.832 50 30 JJEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNc1ccc(F)c(F)c1 ZINC000020575896 527138893 /nfs/dbraw/zinc/13/88/93/527138893.db2.gz BIOVIYSDRONLEA-ZDLGFXPLSA-N 0 0 450.463 4.652 50 30 JJEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNc1ccc(F)c(F)c1 ZINC000020575817 527139513 /nfs/dbraw/zinc/13/95/13/527139513.db2.gz AKBBFVPGHWUNPE-ZDLGFXPLSA-N 0 0 450.463 4.652 50 30 JJEARN O=C(CN1CCN(S(=O)(=O)C=Cc2ccccc2)CC1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000033619383 527158247 /nfs/dbraw/zinc/15/82/47/527158247.db2.gz DLLRGIHLJHMNHI-JYRVWZFOSA-N 0 0 487.931 4.565 50 30 JJEARN O=S(=O)(N=C(Nc1ccccc1I)c1ccc(F)cc1)c1ccccc1 ZINC000006235117 527159113 /nfs/dbraw/zinc/15/91/13/527159113.db2.gz CJIZZFBCYGULRM-UHFFFAOYSA-N 0 0 480.302 4.678 50 30 JJEARN O=S(=O)(N=C(Nc1ccc(F)cc1F)c1ccccc1)c1ccc(Br)cc1 ZINC000016319347 527159823 /nfs/dbraw/zinc/15/98/23/527159823.db2.gz PIDXAZPFUJIFHN-UHFFFAOYSA-N 0 0 451.292 4.975 50 30 JJEARN O=S(=O)(N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1)c1ccc(Cl)cc1 ZINC000020457923 527202855 /nfs/dbraw/zinc/20/28/55/527202855.db2.gz HFISJEHDKWUELA-YDZHTSKRSA-N 0 0 479.783 4.994 50 30 JJEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccccc1OCc1ccc(Cl)cc1 ZINC000035982456 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ZBYWPMOVCAPZIP-XDHUDOTRSA-N 0 0 467.949 4.979 50 30 biogenic,in-vitro JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000001080400 553905208 /nfs/dbraw/zinc/90/52/08/553905208.db2.gz ZBYWPMOVCAPZIP-BXKMTCNYSA-N 0 0 467.949 4.979 50 30 biogenic,in-vitro JJEARN COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000001096228 553906637 /nfs/dbraw/zinc/90/66/37/553906637.db2.gz SXCSQKIGXKFZGD-UHFFFAOYSA-N 0 0 483.977 4.557 50 30 JJEARN CC(C)(C)C(=O)NC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21 ZINC000001111691 553909104 /nfs/dbraw/zinc/90/91/04/553909104.db2.gz JBUFFUHUTDGXBH-UHFFFAOYSA-N 0 0 474.582 4.605 50 30 JJEARN COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Br)c1O ZINC000001112218 553909428 /nfs/dbraw/zinc/90/94/28/553909428.db2.gz GEVPQDSWAGTBBD-OAQYLSRUSA-N 0 0 479.330 4.811 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@@H]2c1cccnc1 ZINC000001122277 553912084 /nfs/dbraw/zinc/91/20/84/553912084.db2.gz MFVWHISGXLAMED-LJQANCHMSA-N 0 0 462.550 4.797 50 30 JJEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000001121736 553912141 /nfs/dbraw/zinc/91/21/41/553912141.db2.gz LXWLTKHIZBNFHN-QPPBQGQZSA-N 0 0 459.498 4.616 50 30 JJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2Cl)S/C1=N\c1ccc(C(C)=O)cc1 ZINC000001123618 553912602 /nfs/dbraw/zinc/91/26/02/553912602.db2.gz ZYYCQJAUQUPJIT-VWOFGYOZSA-N 0 0 455.967 4.997 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@@H]3c2ccccn2)cc1 ZINC000001129330 553913690 /nfs/dbraw/zinc/91/36/90/553913690.db2.gz GADZTLBVMSQHHH-MMTVBGGISA-N 0 0 480.568 4.794 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000001130222 553914442 /nfs/dbraw/zinc/91/44/42/553914442.db2.gz GKBSVRBDWJBDMC-LRTDBIEQSA-N 0 0 457.910 4.572 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000001130219 553914490 /nfs/dbraw/zinc/91/44/90/553914490.db2.gz GKBSVRBDWJBDMC-ASSNKEHSSA-N 0 0 457.910 4.572 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000001136971 553915250 /nfs/dbraw/zinc/91/52/50/553915250.db2.gz HZNDGVUCWRYBJJ-DEOSSOPVSA-N 0 0 471.509 4.650 50 30 JJEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccc(Br)cc1)sc1c2CCC1 ZINC000001146580 553916431 /nfs/dbraw/zinc/91/64/31/553916431.db2.gz RUUHYRALEQAFJL-UHFFFAOYSA-N 0 0 476.421 4.626 50 30 JJEARN CC(=O)Oc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000001196032 553931080 /nfs/dbraw/zinc/93/10/80/553931080.db2.gz FAZOQLCWZUVIKA-VWLOTQADSA-N 0 0 459.542 4.959 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000001203955 553932737 /nfs/dbraw/zinc/93/27/37/553932737.db2.gz AJMYLLGMPXRREN-VOIUYBSRSA-N 0 0 467.949 4.892 50 30 JJEARN COc1cccc(C(=O)C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2ccccc2)c1 ZINC000001413324 553967591 /nfs/dbraw/zinc/96/75/91/553967591.db2.gz WNQJCQUWANEGGW-RUZDIDTESA-N 0 0 473.525 4.533 50 30 JJEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 ZINC000001413337 553967634 /nfs/dbraw/zinc/96/76/34/553967634.db2.gz WRUPYPJWZQDCCW-QHCPKHFHSA-N 0 0 479.554 4.595 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000001438593 553972081 /nfs/dbraw/zinc/97/20/81/553972081.db2.gz FAPRKYDWHIODIW-KSFYIVLOSA-N 0 0 452.532 4.889 50 30 JJEARN CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)c1cccs1 ZINC000001439699 553972391 /nfs/dbraw/zinc/97/23/91/553972391.db2.gz UMWMGOKLQOMOFP-WGOQTCKBSA-N 0 0 461.543 4.914 50 30 JJEARN COc1ccccc1/N=C1\S/C(=C2/c3ccccc3NC2=O)C(=O)N1c1ccccc1OC ZINC000001750656 553985801 /nfs/dbraw/zinc/98/58/01/553985801.db2.gz NRIQHJKRHFEMJW-IJODWYDQSA-N 0 0 457.511 4.835 50 30 JJEARN O=C[C@@H]1CSc2[nH]c(=O)sc2[C@H]1c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl ZINC000001797088 553991112 /nfs/dbraw/zinc/99/11/12/553991112.db2.gz USYXXXFCGOEYMZ-SJKOYZFVSA-N 0 0 462.936 4.630 50 30 JJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2CCc1ccccc1)C[C@@H](C(C)C)OC3 ZINC000001835447 553993556 /nfs/dbraw/zinc/99/35/56/553993556.db2.gz UOWAXXOIMJZFGQ-SFHVURJKSA-N 0 0 466.632 4.724 50 30 JJEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)c1 ZINC000002155724 554072143 /nfs/dbraw/zinc/07/21/43/554072143.db2.gz HLERHXSPQVWFKL-JJFYIABZSA-N 0 0 492.480 4.565 50 30 biogenic JJEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4c(OC)cccc4OC)ccc3C2=O)c1 ZINC000002156820 554072839 /nfs/dbraw/zinc/07/28/39/554072839.db2.gz HNKOFEOSPLNOKE-QRVIBDJDSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN CCCCCCCN1CC(=O)N2[C@H](c3ccc(C(=O)OC)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002158910 554073831 /nfs/dbraw/zinc/07/38/31/554073831.db2.gz MOPDRAFJQJNZIY-RPLLCQBOSA-N 0 0 487.600 4.610 50 30 biogenic JJEARN COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000002190488 554085561 /nfs/dbraw/zinc/08/55/61/554085561.db2.gz OUJKTIZUZXADEU-VWLOTQADSA-N 0 0 477.557 4.627 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2sc3c(c2c1=O)CCC3 ZINC000002220084 554100306 /nfs/dbraw/zinc/10/03/06/554100306.db2.gz UQVXKBWDNDLBLC-UHFFFAOYSA-N 0 0 461.996 4.526 50 30 JJEARN CC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000002263426 554123084 /nfs/dbraw/zinc/12/30/84/554123084.db2.gz QGRKCTZIQIEWSG-RTEBGVHSSA-N 0 0 476.396 4.710 50 30 JJEARN C=CCn1c(=O)c2c3c(sc2nc1SCCCCN1C(=O)c2ccccc2C1=O)CCCC3 ZINC000002267168 554125579 /nfs/dbraw/zinc/12/55/79/554125579.db2.gz YWGARMIIORELHK-UHFFFAOYSA-N 0 0 479.627 4.691 50 30 JJEARN CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F ZINC000002280145 554130606 /nfs/dbraw/zinc/13/06/06/554130606.db2.gz HSMXLNYOJPOUPI-OAQYLSRUSA-N 0 0 483.487 4.691 50 30 JJEARN CCOc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1Oc1nc(Cl)ncc1F ZINC000002311237 554143784 /nfs/dbraw/zinc/14/37/84/554143784.db2.gz VTEFWOIVAHZVAZ-ORBVJSQLSA-N 0 0 499.955 4.993 50 30 JJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4F)ccc3C2=O)c(OC)c1OC ZINC000002333934 554152805 /nfs/dbraw/zinc/15/28/05/554152805.db2.gz AJXXNHLINTXMKK-MTJSOVHGSA-N 0 0 450.418 4.687 50 30 JJEARN CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2)c2ccccc2S1(=O)=O ZINC000002359264 554165166 /nfs/dbraw/zinc/16/51/66/554165166.db2.gz KYLMCGQHJCJJMA-UHFFFAOYSA-N 0 0 474.582 4.863 50 30 JJEARN C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc21 ZINC000002361331 554165963 /nfs/dbraw/zinc/16/59/63/554165963.db2.gz QRMMIYQBYIBOFS-ZTLXJKOPSA-N 0 0 462.557 4.800 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2Cc1ccco1 ZINC000002361748 554166260 /nfs/dbraw/zinc/16/62/60/554166260.db2.gz HCBJKBPDVNGWML-QFIPXVFZSA-N 0 0 480.870 4.650 50 30 JJEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccc(F)cc3)c2ncn1CCc1ccccc1 ZINC000002395935 554182611 /nfs/dbraw/zinc/18/26/11/554182611.db2.gz ZMXGRLDBKUSYAX-OKCVXOCRSA-N 0 0 462.488 4.558 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(CO/N=C/c4ccccc4)nc3c1[C@H]2c1ccccc1 ZINC000002405203 554188029 /nfs/dbraw/zinc/18/80/29/554188029.db2.gz IIZXVSFOKPOVLX-GISVKQOSSA-N 0 0 479.540 4.843 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cccc(OC)c1 ZINC000002448522 554215706 /nfs/dbraw/zinc/21/57/06/554215706.db2.gz CMNZEIFMLZHFPC-UHFFFAOYSA-N 0 0 473.396 4.941 50 30 JJEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1Br ZINC000002449375 554216489 /nfs/dbraw/zinc/21/64/89/554216489.db2.gz QJKUOAFOYPTKPR-UHFFFAOYSA-N 0 0 459.369 4.536 50 30 JJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OCC ZINC000002478084 554225551 /nfs/dbraw/zinc/22/55/51/554225551.db2.gz AMQCPRCSSLLYCV-OAQYLSRUSA-N 0 0 460.511 4.963 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccnc1 ZINC000002491919 554227336 /nfs/dbraw/zinc/22/73/36/554227336.db2.gz NYRDAIFGWDDZKC-UHFFFAOYSA-N 0 0 453.877 4.929 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)N2Cc1ccc(F)cc1 ZINC000002493514 554227641 /nfs/dbraw/zinc/22/76/41/554227641.db2.gz XTRVQFCRIQXQNZ-DEOSSOPVSA-N 0 0 492.444 4.681 50 30 JJEARN COc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1cccc(Br)c1 ZINC000002521151 554232317 /nfs/dbraw/zinc/23/23/17/554232317.db2.gz UGUYKGXYJDZXCY-ZVHZXABRSA-N 0 0 490.423 4.808 50 30 JJEARN CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2OC)cc1 ZINC000002542815 554234105 /nfs/dbraw/zinc/23/41/05/554234105.db2.gz NBSCYDKAVRWYBW-WGOQTCKBSA-N 0 0 463.559 4.942 50 30 JJEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 ZINC000002584991 554237926 /nfs/dbraw/zinc/23/79/26/554237926.db2.gz BPHDZAFBJOTXHQ-ZMOGYAJESA-N 0 0 463.342 4.833 50 30 JJEARN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)Nc2nccs2)c1 ZINC000002621439 554246170 /nfs/dbraw/zinc/24/61/70/554246170.db2.gz SVZBRTUJONLYBF-UHFFFAOYSA-N 0 0 467.494 4.796 50 30 JJEARN N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccc(F)cc1 ZINC000002642529 554261206 /nfs/dbraw/zinc/26/12/06/554261206.db2.gz CFLULLKUIMVTGV-UHFFFAOYSA-N 0 0 494.498 4.842 50 30 JJEARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000002651682 554267678 /nfs/dbraw/zinc/26/76/78/554267678.db2.gz KHCKFJXYWAIOFV-LFIBNONCSA-N 0 0 478.508 4.615 50 30 aggregator JJEARN N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCCCC2 ZINC000002659821 554273792 /nfs/dbraw/zinc/27/37/92/554273792.db2.gz GNHKZVQVHDSXIX-UHFFFAOYSA-N 0 0 457.621 4.706 50 30 JJEARN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(CC)s2)c1 ZINC000002663011 554276162 /nfs/dbraw/zinc/27/61/62/554276162.db2.gz AJIIUHCGVVQHBH-UHFFFAOYSA-N 0 0 496.536 4.753 50 30 JJEARN N#Cc1c(N[C@H](NC(=O)COc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000002678367 554280863 /nfs/dbraw/zinc/28/08/63/554280863.db2.gz MGZYXIXTWLFSGF-SFHVURJKSA-N 0 0 458.798 4.802 50 30 JJEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000002727172 554313008 /nfs/dbraw/zinc/31/30/08/554313008.db2.gz CGFIHHSTMNCYRO-CJAUYULYSA-N 0 0 495.597 4.807 50 30 JJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc(Cl)c(O)c(OC)c2)cc1 ZINC000002757921 554329325 /nfs/dbraw/zinc/32/93/25/554329325.db2.gz RVDBFDJFZUKRBP-HSZRJFAPSA-N 0 0 483.948 4.774 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000002758098 554329737 /nfs/dbraw/zinc/32/97/37/554329737.db2.gz LTQYFRSLJHMOBI-DVECYGJZSA-N 0 0 451.950 4.891 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F ZINC000002758125 554329890 /nfs/dbraw/zinc/32/98/90/554329890.db2.gz GZOHCOOEEXPHIM-SIBVEZHUSA-N 0 0 479.548 4.776 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(F)cc2)c(OC)c1 ZINC000002768118 554334801 /nfs/dbraw/zinc/33/48/01/554334801.db2.gz IINKCHTXXXOIRL-DEOSSOPVSA-N 0 0 451.494 4.554 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000002771818 554336737 /nfs/dbraw/zinc/33/67/37/554336737.db2.gz LASBGKBDWOMFHS-UQBPGWFLSA-N 0 0 495.597 4.615 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002772058 554337185 /nfs/dbraw/zinc/33/71/85/554337185.db2.gz ULDOTCGJIJWPDP-NBGIEHNGSA-N 0 0 476.529 4.536 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(OC)cc2)o1 ZINC000002776529 554339799 /nfs/dbraw/zinc/33/97/99/554339799.db2.gz FRACAFUTYQRJPM-XMMPIXPASA-N 0 0 451.519 4.644 50 30 JJEARN COc1cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(OC)c1OC ZINC000002840714 554372397 /nfs/dbraw/zinc/37/23/97/554372397.db2.gz VNYZSGICRFFTLK-AWEZNQCLSA-N 0 0 487.647 4.923 50 30 JJEARN COc1cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(OC)c1OC ZINC000002840715 554372410 /nfs/dbraw/zinc/37/24/10/554372410.db2.gz VNYZSGICRFFTLK-CQSZACIVSA-N 0 0 487.647 4.923 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(N2CCOCC2)cc1 ZINC000002844600 554375159 /nfs/dbraw/zinc/37/51/59/554375159.db2.gz SPFKMJUUKTXMJA-KDYSTLNUSA-N 0 0 490.575 4.587 50 30 JJEARN C=C(C)Cn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2sc3c(c2c1=O)CCC3 ZINC000002848585 554377333 /nfs/dbraw/zinc/37/73/33/554377333.db2.gz CACWYWVJDANSDP-UHFFFAOYSA-N 0 0 476.023 4.916 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc2cc(Br)ccc2o1 ZINC000002861549 554388218 /nfs/dbraw/zinc/38/82/18/554388218.db2.gz XBRRJZSEOPOPMD-UHFFFAOYSA-N 0 0 476.381 4.827 50 30 JJEARN CCCCOc1cc(Br)c([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC ZINC000002863819 554390254 /nfs/dbraw/zinc/39/02/54/554390254.db2.gz NQMJFCCDUWSIIE-JOCHJYFZSA-N 0 0 473.367 4.991 50 30 JJEARN C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)c1ccc(Br)cc1 ZINC000002867060 554392253 /nfs/dbraw/zinc/39/22/53/554392253.db2.gz LHWRHMQSDWETNH-UHFFFAOYSA-N 0 0 485.407 4.691 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC)cc1 ZINC000002867986 554393470 /nfs/dbraw/zinc/39/34/70/554393470.db2.gz BGVJWEOLVHNTKM-HOYKHHGWSA-N 0 0 467.587 4.698 50 30 JJEARN CC(C)CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2 ZINC000004793690 554480661 /nfs/dbraw/zinc/48/06/61/554480661.db2.gz WQTIAIBJCMECAZ-MRXNPFEDSA-N 0 0 460.397 4.845 50 30 JJEARN CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2 ZINC000004793719 554480706 /nfs/dbraw/zinc/48/07/06/554480706.db2.gz MGCMOTVNEGYHAJ-INIZCTEOSA-N 0 0 460.397 4.989 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000005225720 554487595 /nfs/dbraw/zinc/48/75/95/554487595.db2.gz AFFAUGLMXSRDBE-DFBJGRDBSA-N 0 0 483.605 4.810 50 30 biogenic JJEARN CCCCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(O)c2)c1 ZINC000005918870 554496193 /nfs/dbraw/zinc/49/61/93/554496193.db2.gz DLMBSHGSAYDDNL-XMMPIXPASA-N 0 0 458.514 4.745 50 30 JJEARN CN(C)c1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NC[C@@H]3CCCO3)c2C#N)cc1 ZINC000006147962 554511383 /nfs/dbraw/zinc/51/13/83/554511383.db2.gz CGUZPRYVPUBYMI-QFIPXVFZSA-N 0 0 472.614 4.741 50 30 JJEARN CN(C)c1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NC[C@H]3CCCO3)c2C#N)cc1 ZINC000006147966 554511457 /nfs/dbraw/zinc/51/14/57/554511457.db2.gz CGUZPRYVPUBYMI-JOCHJYFZSA-N 0 0 472.614 4.741 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(OC(C)=O)c(OC)c2)C1=O ZINC000006227906 554520401 /nfs/dbraw/zinc/52/04/01/554520401.db2.gz XCCDQWZRIWCOMD-UNOMPAQXSA-N 0 0 473.934 4.818 50 30 JJEARN O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc2c(c1)OCO2)c1ccccc1 ZINC000006446303 554540536 /nfs/dbraw/zinc/54/05/36/554540536.db2.gz IGMUCZHGDUNOFC-OAQYLSRUSA-N 0 0 456.479 4.808 50 30 JJEARN O=[N+]([O-])c1ccc(Cl)c(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCCCC3)n2)c1 ZINC000006473851 554543694 /nfs/dbraw/zinc/54/36/94/554543694.db2.gz KFDVFGFDTZYPKY-OEAKJJBVSA-N 0 0 452.906 4.613 50 30 JJEARN CCOC(=O)c1c2c(sc1NC(C)=O)/C(=N/OC(=O)C13CC4CC(CC(C4)C1)C3)CCC2 ZINC000006599658 554554598 /nfs/dbraw/zinc/55/45/98/554554598.db2.gz QYYUREFNKBNYEJ-NLRVBDNBSA-N 0 0 458.580 4.683 50 30 JJEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)cc1 ZINC000008383830 554567046 /nfs/dbraw/zinc/56/70/46/554567046.db2.gz IQIVOFCJOCPMBC-CJAUYULYSA-N 0 0 479.573 4.804 50 30 JJEARN CN1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)S/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000008396159 554571034 /nfs/dbraw/zinc/57/10/34/554571034.db2.gz BPRQSMHENKSILB-KKOPTWAASA-N 0 0 470.554 4.889 50 30 JJEARN C=CCN1C(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000008426715 554581852 /nfs/dbraw/zinc/58/18/52/554581852.db2.gz KBOYKZQNMPBROF-FQEVSTJZSA-N 0 0 457.983 4.646 50 30 JJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2coc3ccc(C)cc3c2=O)cc1 ZINC000008426811 554582258 /nfs/dbraw/zinc/58/22/58/554582258.db2.gz WMMLMDUNFLETSE-AREMUKBSSA-N 0 0 485.536 4.821 50 30 JJEARN CCN1C(=O)C[C@H](C(=O)Nc2ccccc2OC)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000008432506 554585874 /nfs/dbraw/zinc/58/58/74/554585874.db2.gz HNKHDIJIUZSFCJ-BOLJVCIBSA-N 0 0 451.470 4.694 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000008439705 554590780 /nfs/dbraw/zinc/59/07/80/554590780.db2.gz ONEFJMBIHQKOJU-WAIKUNEKSA-N 0 0 453.560 4.777 50 30 JJEARN Clc1ccc(Sc2ccc(C=NN=c3nc(N4CCCC4)[nH]c(N4CCCC4)n3)o2)cc1 ZINC000008739320 554640871 /nfs/dbraw/zinc/64/08/71/554640871.db2.gz CTXHMSITOPFBMY-BUVRLJJBSA-N 0 0 470.002 4.916 50 30 JJEARN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1Cc1cccnc1 ZINC000008741472 554644014 /nfs/dbraw/zinc/64/40/14/554644014.db2.gz MDMPVUDYBJYHQD-DEOSSOPVSA-N 0 0 458.514 4.576 50 30 JJEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008744033 554646825 /nfs/dbraw/zinc/64/68/25/554646825.db2.gz SFMOBJGIWNYDQR-DEOSSOPVSA-N 0 0 459.546 4.647 50 30 JJEARN COc1cc(CN=Nc2nn3cnnc3c3ccccc32)ccc1OCc1ccccc1Cl ZINC000008763413 554663436 /nfs/dbraw/zinc/66/34/36/554663436.db2.gz MXZBIQGDOXZQNQ-LGJNPRDNSA-N 0 0 458.909 4.965 50 30 JJEARN CC1=Nc2nc3ccccc3n2[C@@H](c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1C(=O)c1ccccc1 ZINC000008815666 554697037 /nfs/dbraw/zinc/69/70/37/554697037.db2.gz JOISKFSGSFWDGN-SANMLTNESA-N 0 0 495.539 4.953 50 30 JJEARN C=CCc1ccccc1OCCOc1cccc(/C=C2/C(=N)N3N=C(CC)SC3=NC2=O)c1 ZINC000008817124 554699600 /nfs/dbraw/zinc/69/96/00/554699600.db2.gz HSFQDMXPOUMAGT-TUZMOLJKSA-N 0 0 460.559 4.902 50 30 JJEARN CC1(C)SC(=S)N(/N=C/c2ccc(Cl)cc2)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000008817154 554699630 /nfs/dbraw/zinc/69/96/30/554699630.db2.gz LOLPAZYZDLHKLJ-XYHOIZSOSA-N 0 0 479.971 4.944 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000008817656 554700715 /nfs/dbraw/zinc/70/07/15/554700715.db2.gz WWJCPVMMONSPEZ-DEOSSOPVSA-N 0 0 458.514 4.656 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)cc2)cc1 ZINC000008818115 554701560 /nfs/dbraw/zinc/70/15/60/554701560.db2.gz RLBNBJUKPLCPIU-FQEVSTJZSA-N 0 0 450.516 4.647 50 30 JJEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1 ZINC000008818292 554701910 /nfs/dbraw/zinc/70/19/10/554701910.db2.gz ATNVIIWTPJTMRM-HXUWFJFHSA-N 0 0 467.294 4.762 50 30 JJEARN COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 ZINC000008818445 554702352 /nfs/dbraw/zinc/70/23/52/554702352.db2.gz PHTGBHBPNGUATK-FJEPWZHXSA-N 0 0 492.539 4.705 50 30 JJEARN Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)c1 ZINC000008818458 554702420 /nfs/dbraw/zinc/70/24/20/554702420.db2.gz IHAHGIAUGZOPEX-MUFRIFMGSA-N 0 0 463.545 4.676 50 30 JJEARN Cc1nc2cc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCC4)ccc2n1-c1ccccc1 ZINC000008824595 554711648 /nfs/dbraw/zinc/71/16/48/554711648.db2.gz CIXPGAFOTQNUBV-UHFFFAOYSA-N 0 0 456.527 4.551 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000008827763 554717870 /nfs/dbraw/zinc/71/78/70/554717870.db2.gz GMZPNHXLYDPSAB-RUZDIDTESA-N 0 0 472.541 4.966 50 30 JJEARN COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc32)cc1 ZINC000008836219 554736222 /nfs/dbraw/zinc/73/62/22/554736222.db2.gz UKWYHPBMOQODKK-WCMJOSRZSA-N 0 0 498.974 4.683 50 30 JJEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1OCC ZINC000008846034 554744268 /nfs/dbraw/zinc/74/42/68/554744268.db2.gz KCBMXXQNYPJRHE-VWLOTQADSA-N 0 0 468.509 4.897 50 30 JJEARN Cc1ccc(C)c(Nc2nc(N=NCc3ccccc3C(F)(F)F)nc(N3CCOCC3)n2)c1 ZINC000008855036 554750616 /nfs/dbraw/zinc/75/06/16/554750616.db2.gz QKDXMLXPPLCYMB-MZJWZYIUSA-N 0 0 471.487 4.533 50 30 JJEARN Brc1ccc(CN=Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)cc1 ZINC000008856927 554753227 /nfs/dbraw/zinc/75/32/27/554753227.db2.gz HBHBMYFSBAIOLR-JJIBRWJFSA-N 0 0 472.435 4.841 50 30 JJEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1C#N ZINC000008860856 554757216 /nfs/dbraw/zinc/75/72/16/554757216.db2.gz RVWGFQFWSFVOOB-JOCHJYFZSA-N 0 0 476.602 4.633 50 30 JJEARN Cc1ccccc1Nc1nc(N=NCc2ccc3c(c2)OCO3)nc(Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000008872630 554769259 /nfs/dbraw/zinc/76/92/59/554769259.db2.gz MEHMZSFOPFPFJA-DHRITJCHSA-N 0 0 484.476 4.750 50 30 JJEARN COc1ccc(Nc2nc(N=NCc3cccc([N+](=O)[O-])c3)nc(Nc3ccccc3)n2)cc1 ZINC000008872848 554769743 /nfs/dbraw/zinc/76/97/43/554769743.db2.gz OSYPFPMNTQXTIQ-BUVRLJJBSA-N 0 0 456.466 4.722 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccccc2)cc1 ZINC000008904921 554799174 /nfs/dbraw/zinc/79/91/74/554799174.db2.gz PQAJFFXRHZXHRH-FQEVSTJZSA-N 0 0 492.553 4.810 50 30 JJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008905194 554799721 /nfs/dbraw/zinc/79/97/21/554799721.db2.gz ZVLFSRDSIHOSQA-HSZRJFAPSA-N 0 0 473.485 4.556 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O ZINC000008915985 554810264 /nfs/dbraw/zinc/81/02/64/554810264.db2.gz AUQYHNDLQUJTSF-GYCJOSAFSA-N 0 0 497.975 4.988 50 30 JJEARN O=[N+]([O-])c1cccc(CN=Nc2nc(N(c3ccccc3)c3ccccc3)nc(N3CCOCC3)n2)c1 ZINC000008916777 554811248 /nfs/dbraw/zinc/81/12/48/554811248.db2.gz HWPOGNYEAHFYBG-ZXVVBBHZSA-N 0 0 496.531 4.532 50 30 JJEARN N#Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)n2)cc1 ZINC000008966123 554841899 /nfs/dbraw/zinc/84/18/99/554841899.db2.gz NDRDYFKKRYVVLK-UHFFFAOYSA-N 0 0 486.578 4.685 50 30 JJEARN CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000008980297 554846605 /nfs/dbraw/zinc/84/66/05/554846605.db2.gz YLSBVNCYKJXOLW-JOCHJYFZSA-N 0 0 475.568 4.682 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009008005 554861884 /nfs/dbraw/zinc/86/18/84/554861884.db2.gz VGSYBSRNCOOJEP-HXUWFJFHSA-N 0 0 450.516 4.647 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CSc1nc3ccccc3c(=O)n1-c1ccccc1F)CCC2 ZINC000009119588 554910915 /nfs/dbraw/zinc/91/09/15/554910915.db2.gz FZUHWUOWYBYPCA-UHFFFAOYSA-N 0 0 476.558 4.677 50 30 JJEARN CN(CCC(=O)Nc1sc2c(c1C#N)CCCC2)CC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000009125470 554917918 /nfs/dbraw/zinc/91/79/18/554917918.db2.gz JBMQPMTVSCZQHG-UHFFFAOYSA-N 0 0 465.406 4.704 50 30 JJEARN N#CCCn1cc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c(-c2ccc(Cl)cc2)n1 ZINC000009157532 554946976 /nfs/dbraw/zinc/94/69/76/554946976.db2.gz ZYQBVULXZMYWSN-CYFREDJKSA-N 0 0 461.953 4.863 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nccn2-c2cccc(C)c2C)c1C#N ZINC000009201616 554972558 /nfs/dbraw/zinc/97/25/58/554972558.db2.gz RIYOECHXOZZIDB-FQEVSTJZSA-N 0 0 463.607 4.689 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nccn2-c2cc(C)cc(C)c2)c1C#N ZINC000009201571 554972577 /nfs/dbraw/zinc/97/25/77/554972577.db2.gz YYJCCFMADDUHRK-NRFANRHFSA-N 0 0 463.607 4.689 50 30 JJEARN Cc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1cccnc1 ZINC000009220320 554989348 /nfs/dbraw/zinc/98/93/48/554989348.db2.gz VCJQRHZQZZBEDX-UHFFFAOYSA-N 0 0 472.599 4.790 50 30 JJEARN C[C@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000009222641 554992079 /nfs/dbraw/zinc/99/20/79/554992079.db2.gz JPSKTOWCXPICAK-KRWDZBQOSA-N 0 0 457.534 4.988 50 30 JJEARN N#Cc1ccccc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1 ZINC000009376186 555136867 /nfs/dbraw/zinc/13/68/67/555136867.db2.gz QWHCLQADMMNAAH-UHFFFAOYSA-N 0 0 460.946 4.701 50 30 JJEARN COc1ccc(NC(=O)CSc2nc3c(c(-c4cccnc4)c2C#N)CCCC3)cc1OC ZINC000009379739 555141586 /nfs/dbraw/zinc/14/15/86/555141586.db2.gz CUVZGOVMCJKJGA-UHFFFAOYSA-N 0 0 460.559 4.642 50 30 JJEARN Cc1c(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000009460839 555228146 /nfs/dbraw/zinc/22/81/46/555228146.db2.gz MJJQHLLHEGKTRP-DEOSSOPVSA-N 0 0 499.954 4.921 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(C3CC3)c2C)nnc1[C@H]1COc2ccccc2O1 ZINC000009461529 555229296 /nfs/dbraw/zinc/22/92/96/555229296.db2.gz JPKLUNWWLPJABW-JOCHJYFZSA-N 0 0 450.564 4.705 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccncc1 ZINC000009464007 555235225 /nfs/dbraw/zinc/23/52/25/555235225.db2.gz NSXRSSAZPRSWCW-UHFFFAOYSA-N 0 0 453.877 4.929 50 30 JJEARN Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2cccs2)n1C ZINC000009465874 555241078 /nfs/dbraw/zinc/24/10/78/555241078.db2.gz XZLNXZYFXMMWAH-UHFFFAOYSA-N 0 0 466.592 4.514 50 30 JJEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nnc(C3CC3)n2C2CC2)c1C#N ZINC000009469386 555251638 /nfs/dbraw/zinc/25/16/38/555251638.db2.gz LFXVNMPKGLXKLS-UHFFFAOYSA-N 0 0 450.543 4.640 50 30 JJEARN COc1cc(C#N)ccc1O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000009496947 555281408 /nfs/dbraw/zinc/28/14/08/555281408.db2.gz CZGHMUMFMYJMRO-OAQYLSRUSA-N 0 0 482.290 4.996 50 30 JJEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 ZINC000009507735 555292699 /nfs/dbraw/zinc/29/26/99/555292699.db2.gz WVLGJXGBXHFIMY-UHFFFAOYSA-N 0 0 489.944 4.919 50 30 JJEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 ZINC000009509932 555298621 /nfs/dbraw/zinc/29/86/21/555298621.db2.gz KFAYVUNADTYTPZ-UHFFFAOYSA-N 0 0 494.920 4.750 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])nnc1-c1ccc(Br)cc1 ZINC000009634599 555339887 /nfs/dbraw/zinc/33/98/87/555339887.db2.gz SDHWCBNDLDGWDS-UHFFFAOYSA-N 0 0 492.330 4.672 50 30 JJEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000013142604 555341075 /nfs/dbraw/zinc/34/10/75/555341075.db2.gz ZSMUQPJWPNLFOE-QHCPKHFHSA-N 0 0 475.570 4.920 50 30 JJEARN COc1ccnc(Oc2cccc(C(F)(F)F)c2)c1C(=O)N=CNOCc1ccccc1F 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COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC(C)C)cc2)cc(OC)c1OC ZINC000013568565 555506443 /nfs/dbraw/zinc/50/64/43/555506443.db2.gz PVIWQUCPIAEAGT-XLIONFOSSA-N 0 0 465.546 4.504 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000013570303 555508416 /nfs/dbraw/zinc/50/84/16/555508416.db2.gz MEFOMXNKVRMVGR-HSZRJFAPSA-N 0 0 460.486 4.648 50 30 JJEARN COc1cccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000013570544 555508942 /nfs/dbraw/zinc/50/89/42/555508942.db2.gz JMGMZCLPNMDWSZ-QHCPKHFHSA-N 0 0 470.481 4.936 50 30 JJEARN COc1ccccc1[C@H]1c2c3nc(-c4ccccc4O)nn3cnc2OC2=C1C(=O)CC(C)(C)C2 ZINC000013572888 555511506 /nfs/dbraw/zinc/51/15/06/555511506.db2.gz VDCCNYWFWSRQRQ-OAQYLSRUSA-N 0 0 468.513 4.673 50 30 JJEARN O=C(C=Cc1ccco1)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Cl)cc2)cc1 ZINC000013575645 555514346 /nfs/dbraw/zinc/51/43/46/555514346.db2.gz RQJMYFSDZYUKQW-VAWYXSNFSA-N 0 0 465.889 4.974 50 30 JJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c1C#N ZINC000009834385 555538183 /nfs/dbraw/zinc/53/81/83/555538183.db2.gz LRVUKYBAMLYGCG-UHFFFAOYSA-N 0 0 472.574 4.807 50 30 JJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1cccs1 ZINC000019955399 555570556 /nfs/dbraw/zinc/57/05/56/555570556.db2.gz YTFQSSCJKLUBAS-XWXLMPLOSA-N 0 0 479.598 4.841 50 30 JJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1ccc(F)cc1 ZINC000019972802 555574276 /nfs/dbraw/zinc/57/42/76/555574276.db2.gz IRMLWEGRMXBQEL-NJVGLYJLSA-N 0 0 491.559 4.918 50 30 JJEARN COc1ccccc1CN1COc2ccc3c(c2C1)O/C(=C\c1ccc(OC)c(OC)c1OC)C3=O ZINC000013723073 555598448 /nfs/dbraw/zinc/59/84/48/555598448.db2.gz PSVUPLNDBPUUFI-CFRMEGHHSA-N 0 0 489.524 4.689 50 30 JJEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000020029199 555604427 /nfs/dbraw/zinc/60/44/27/555604427.db2.gz BHTOGBOFJKDHMV-AREMUKBSSA-N 0 0 492.616 4.508 50 30 JJEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Br)cc3)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1 ZINC000020033196 555608443 /nfs/dbraw/zinc/60/84/43/555608443.db2.gz PERIGLDPHXXIIR-VXNXHJTFSA-N 0 0 472.379 4.856 50 30 JJEARN CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)CC(C)C)(C(F)(F)F)C(=O)N1CCc1ccccc1 ZINC000020070005 555627000 /nfs/dbraw/zinc/62/70/00/555627000.db2.gz CIWHTKJGHBGCPQ-VWLOTQADSA-N 0 0 472.507 4.692 50 30 JJEARN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(OC)c(OC)c3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N32)cc1 ZINC000020075992 555628439 /nfs/dbraw/zinc/62/84/39/555628439.db2.gz GECQGQHOIGYOKE-IARZGTGTSA-N 0 0 491.547 4.997 50 30 JJEARN CCCCOc1ccc(/C=C2\S/C(=N\S(=O)(=O)c3ccccc3)N(CC)C2=O)cc1OC ZINC000013843684 555632623 /nfs/dbraw/zinc/63/26/23/555632623.db2.gz FTSJTXRNIXKOCR-BLOQEJBCSA-N 0 0 474.604 4.555 50 30 JJEARN O=C(CCCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)ON=C1CCCCC1 ZINC000020105638 555639470 /nfs/dbraw/zinc/63/94/70/555639470.db2.gz WKODDZTTYAXRBZ-UHFFFAOYSA-N 0 0 475.514 4.641 50 30 JJEARN CCOc1cc(/C=C2\C(C)=NN(c3ccc(C)cc3)C2=O)cc(Br)c1OCC#N ZINC000013914602 555646384 /nfs/dbraw/zinc/64/63/84/555646384.db2.gz JAGAQPHVJOPUOK-WOJGMQOQSA-N 0 0 454.324 4.865 50 30 JJEARN CCOc1cc(C=NNc2ccc(Br)cc2)cc(I)c1O ZINC000013915279 555647044 /nfs/dbraw/zinc/64/70/44/555647044.db2.gz NJAQGHSBTIVKGG-GIJQJNRQSA-N 0 0 461.097 4.604 50 30 JJEARN CCOc1ccc(/C=C2\S/C(=N\c3cccc(C)c3)NC2=O)cc1I ZINC000013942628 555653916 /nfs/dbraw/zinc/65/39/16/555653916.db2.gz WBIRYNRCEDJJEA-BOPFTXTBSA-N 0 0 464.328 4.890 50 30 JJEARN C=CCc1ccccc1OCCOc1c(OC)cc(/C=C2/C(=N)N3C=CSC3=NC2=O)cc1OC ZINC000013942731 555654188 /nfs/dbraw/zinc/65/41/88/555654188.db2.gz PNKCCPVZJMHENP-YXHWSSDLSA-N 0 0 491.569 4.667 50 30 JJEARN O=C1CCCC2=Nc3nc(SCc4cccc(F)c4)nn3[C@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000020135519 555660104 /nfs/dbraw/zinc/66/01/04/555660104.db2.gz YAVJKNPJSVMIOM-HXUWFJFHSA-N 0 0 451.483 4.640 50 30 JJEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCCC3)nnc1-c1ccncc1 ZINC000020161247 555677003 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470.978 4.660 50 30 JJEARN C=CCc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc(OC)c1OCCOc1ccccc1Cl ZINC000020236808 555730530 /nfs/dbraw/zinc/73/05/30/555730530.db2.gz GDWQKKKYKOTIOY-MZTPOYRLSA-N 0 0 493.947 4.985 50 30 JJEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020263786 555746066 /nfs/dbraw/zinc/74/60/66/555746066.db2.gz QRLPURCRKGTXTJ-RUZDIDTESA-N 0 0 488.584 4.641 50 30 JJEARN Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1 ZINC000011330415 555773144 /nfs/dbraw/zinc/77/31/44/555773144.db2.gz XMOJBTJDHBJWEI-UHFFFAOYSA-N 0 0 454.486 4.725 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nccn2-c2ccc(C)cc2C)c1C#N ZINC000011424788 555779599 /nfs/dbraw/zinc/77/95/99/555779599.db2.gz QGVUYNZVZIIZSA-FQEVSTJZSA-N 0 0 463.607 4.689 50 30 JJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)sc2C1 ZINC000020572192 555823593 /nfs/dbraw/zinc/82/35/93/555823593.db2.gz YJMAQMUNQLJEDI-HUUCEWRRSA-N 0 0 499.687 4.974 50 30 JJEARN N#Cc1c(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)sc2c1CCCC2 ZINC000012137373 555914744 /nfs/dbraw/zinc/91/47/44/555914744.db2.gz HHHUIFOAHWTTMU-UHFFFAOYSA-N 0 0 469.632 4.658 50 30 JJEARN C=CCCC(=O)N1CCCN(Cc2cc(=O)c(OCc3ccc(C(C)(C)C)cc3)co2)CC1 ZINC000022326193 555922169 /nfs/dbraw/zinc/92/21/69/555922169.db2.gz HICMYHPQIKGFRM-UHFFFAOYSA-N 0 0 452.595 4.517 50 30 JJEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](Sc3ccc(N)cc3)C1=O)C[C@@H](c1ccccc1)CC2 ZINC000022868839 555962899 /nfs/dbraw/zinc/96/28/99/555962899.db2.gz GFQDEZXFVGTVAX-KSFYIVLOSA-N 0 0 459.596 4.899 50 30 JJEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)cc1 ZINC000012421045 555978186 /nfs/dbraw/zinc/97/81/86/555978186.db2.gz RBUSNUPPIJIOKD-UHFFFAOYSA-N 0 0 478.618 4.703 50 30 JJEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CCC(Cc2ccccc2)CC1 ZINC000012421076 555978232 /nfs/dbraw/zinc/97/82/32/555978232.db2.gz FTTNTRLAAZPWDN-UHFFFAOYSA-N 0 0 490.629 4.847 50 30 JJEARN CN(Cc1ccccc1)c1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N ZINC000012421295 555978883 /nfs/dbraw/zinc/97/88/83/555978883.db2.gz PAYXDQAMOKXGFU-UHFFFAOYSA-N 0 0 484.581 4.597 50 30 JJEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1 ZINC000012421320 555979184 /nfs/dbraw/zinc/97/91/84/555979184.db2.gz ZPGXTOMJUJIJNM-UHFFFAOYSA-N 0 0 472.570 4.689 50 30 JJEARN COc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2C#N)cc1 ZINC000012421330 555979197 /nfs/dbraw/zinc/97/91/97/555979197.db2.gz ALEJXEWECNUSDT-UHFFFAOYSA-N 0 0 474.542 4.786 50 30 JJEARN CN(Cc1ccccc1)c1oc(-c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)nc1C#N ZINC000012421319 555979239 /nfs/dbraw/zinc/97/92/39/555979239.db2.gz SKNJAXXTSYMAAG-UHFFFAOYSA-N 0 0 472.570 4.670 50 30 JJEARN CN1CCN([C@H]2/C(=N\c3ccc(Cl)cc3)N(c3ccc(C#N)cc3)C(=S)C2(C)C)CC1 ZINC000022938544 555991889 /nfs/dbraw/zinc/99/18/89/555991889.db2.gz BLXZSAQDKCZXDE-SLYKPICWSA-N 0 0 452.027 4.731 50 30 JJEARN C=CCn1c(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000023043102 556002036 /nfs/dbraw/zinc/00/20/36/556002036.db2.gz IRTMJWHDQSCVCY-JPYJTQIMSA-N 0 0 492.626 4.564 50 30 JJEARN C=CCNc1nn(CC(=O)Nc2c(C)cc(C)cc2C)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1 ZINC000023125515 556013753 /nfs/dbraw/zinc/01/37/53/556013753.db2.gz IMHMWGPITWLEEE-UHFFFAOYSA-N 0 0 491.983 4.998 50 30 JJEARN C=CCc1ccc(OCCOc2ccccc2/C=c2\sc3nc4ccccc4n3c2=O)c(OC)c1 ZINC000015856465 556024630 /nfs/dbraw/zinc/02/46/30/556024630.db2.gz WMCAFALPWKKOMR-ITYLOYPMSA-N 0 0 484.577 4.652 50 30 JJEARN CCOC(=O)c1c(NC(=O)CCCCC(=O)OC)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023324052 556041066 /nfs/dbraw/zinc/04/10/66/556041066.db2.gz LGRWTHCWAXKYHV-RUZDIDTESA-N 0 0 468.575 4.547 50 30 JJEARN Cc1nn(-c2nc3ccc(Br)cc3s2)c2c1[C@@H](c1ccc(C#N)cc1)CC(=O)N2 ZINC000015868228 556045167 /nfs/dbraw/zinc/04/51/67/556045167.db2.gz JWKOVJYHFMDXDB-OAHLLOKOSA-N 0 0 464.348 4.899 50 30 JJEARN N#CCCCN1CCN(C(=O)c2ccc(-c3cc(-c4ccc(N5CCCCC5)cc4)n[nH]3)cc2)CC1 ZINC000023431011 556056037 /nfs/dbraw/zinc/05/60/37/556056037.db2.gz QKPIEPIHEYWXPK-UHFFFAOYSA-N 0 0 482.632 4.796 50 30 JJEARN COc1cccc([C@@H](CN2CCN(C(=O)c3ccc(F)cc3F)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023434309 556057240 /nfs/dbraw/zinc/05/72/40/556057240.db2.gz WBVMLKABFXVCQO-HHHXNRCGSA-N 0 0 491.538 4.561 50 30 JJEARN COc1ccc(CCn2c(-c3cccc(C#N)c3)nc3ccc(Br)cc3c2=O)cc1 ZINC000023439366 556059386 /nfs/dbraw/zinc/05/93/86/556059386.db2.gz DZNUCLSAJGMEBQ-UHFFFAOYSA-N 0 0 460.331 4.949 50 30 JJEARN Cc1ccc(-c2ccc(CCC(=O)N3CCN(CCC#N)CC3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000023445805 556062641 /nfs/dbraw/zinc/06/26/41/556062641.db2.gz ZVOQJISQHSCFAX-UHFFFAOYSA-N 0 0 479.628 4.818 50 30 JJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)CCOc3ccc(C(C)(C)C)cc3)sc2C1 ZINC000012565653 556062859 /nfs/dbraw/zinc/06/28/59/556062859.db2.gz CARZNDYPNRTEGP-MRXNPFEDSA-N 0 0 454.592 4.993 50 30 JJEARN C=CCn1c(SCc2nc(N)nc(Nc3ccccc3CC)n2)nnc1-c1ccc(OC)cc1 ZINC000023554343 556078202 /nfs/dbraw/zinc/07/82/02/556078202.db2.gz WKPIKJNMZKVRNM-UHFFFAOYSA-N 0 0 474.594 4.505 50 30 JJEARN N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1)c1ccc(F)cc1 ZINC000012779971 556111603 /nfs/dbraw/zinc/11/16/03/556111603.db2.gz IPNAAWUOYUOCCX-UHFFFAOYSA-N 0 0 450.539 4.690 50 30 JJEARN C=CCN(C(=O)[C@@H](C)Oc1ccc(C)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000012824011 556115933 /nfs/dbraw/zinc/11/59/33/556115933.db2.gz KVPTUGGUYKATJR-QGZVFWFLSA-N 0 0 456.589 4.509 50 30 JJEARN CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1 ZINC000012849656 556117861 /nfs/dbraw/zinc/11/78/61/556117861.db2.gz MQGGDNOZHGXRCO-UHFFFAOYSA-N 0 0 466.465 4.500 50 30 JJEARN CCN(CC)S(=O)(=O)c1ccc([C@@H](/C=N/OC)c2ncc(C(F)(F)F)cc2Cl)s1 ZINC000012858729 556118739 /nfs/dbraw/zinc/11/87/39/556118739.db2.gz XTSKFQNJKJFHMW-BCFXSHNWSA-N 0 0 469.938 4.610 50 30 JJEARN CCOC(=O)NC(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)cc(C(F)(F)F)c1C#N ZINC000012860051 556119001 /nfs/dbraw/zinc/11/90/01/556119001.db2.gz VOHSZOZIWPZOEJ-UHFFFAOYSA-N 0 0 467.513 4.805 50 30 JJEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3c[nH]c4ccc(OC)cc34)c(=O)oc2c1 ZINC000012894951 556125017 /nfs/dbraw/zinc/12/50/17/556125017.db2.gz XKGCICYXWJWGSL-UHFFFAOYSA-N 0 0 474.557 4.838 50 30 biogenic JJEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCC[C@@H]1c1cccs1 ZINC000024630616 556142953 /nfs/dbraw/zinc/14/29/53/556142953.db2.gz HUQHLGPMDKMHDO-QGZVFWFLSA-N 0 0 458.584 4.700 50 30 JJEARN O=C1/C(=N/NC(=S)Nc2ccccc2)c2cc(Br)ccc2N1Cc1ccccc1 ZINC000016671907 556149990 /nfs/dbraw/zinc/14/99/90/556149990.db2.gz XOILOBJJCUEPJP-LKUDQCMESA-N 0 0 465.376 4.687 50 30 JJEARN O=C1C(=NN=c2[nH]c(-c3ccccc3)cs2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 ZINC000016677337 556150314 /nfs/dbraw/zinc/15/03/14/556150314.db2.gz YGBGHCWHNAQONN-ROMGYVFFSA-N 0 0 468.498 4.937 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000016734387 556155702 /nfs/dbraw/zinc/15/57/02/556155702.db2.gz KFYPSBZNVIRBRF-XMMPIXPASA-N 0 0 475.497 4.727 50 30 JJEARN O=C(COc1ccc(Br)cc1)Nc1n[nH]c(-c2ccccc2Br)n1 ZINC000012946478 556157727 /nfs/dbraw/zinc/15/77/27/556157727.db2.gz WJMVPGLCEUOZLY-UHFFFAOYSA-N 0 0 452.106 4.664 50 30 JJEARN C#CCN1CCN(Cn2nc(CSc3nc4ccccc4s3)n(-c3ccccc3)c2=S)CC1 ZINC000024974250 556166526 /nfs/dbraw/zinc/16/65/26/556166526.db2.gz AEBAQTIVBMCKGX-UHFFFAOYSA-N 0 0 492.699 4.514 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(Cl)s2)c1 ZINC000012975126 556167222 /nfs/dbraw/zinc/16/72/22/556167222.db2.gz YCRQUXDSMGPWGB-UHFFFAOYSA-N 0 0 475.975 4.823 50 30 JJEARN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1cccc(C#Cc2cccs2)c1 ZINC000024984621 556169272 /nfs/dbraw/zinc/16/92/72/556169272.db2.gz RWVTXSCBZAOGCB-UHFFFAOYSA-N 0 0 493.654 4.682 50 30 JJEARN C[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000012997317 556189973 /nfs/dbraw/zinc/18/99/73/556189973.db2.gz QPJRXPFGAIUELM-FQEVSTJZSA-N 0 0 497.555 4.534 50 30 JJEARN COc1ccccc1[C@@H]1c2c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2NC2=C1C(=O)CCC2 ZINC000016973132 556192189 /nfs/dbraw/zinc/19/21/89/556192189.db2.gz BDFGECNOTCTIAD-FQEVSTJZSA-N 0 0 490.541 4.956 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccc(NC(C)=O)cc2)ccc1Cl ZINC000025327883 556208750 /nfs/dbraw/zinc/20/87/50/556208750.db2.gz NBYGJQVQSCAXSL-UHFFFAOYSA-N 0 0 498.004 4.610 50 30 JJEARN C=CCN1C(=O)C(=Cc2ccc(OC)cc2)N=C1SCC(=O)c1ccc(Br)cc1 ZINC000025560531 556221192 /nfs/dbraw/zinc/22/11/92/556221192.db2.gz LGFTYQSUZRTQHG-CPNJWEJPSA-N 0 0 471.376 4.799 50 30 JJEARN CCN(CC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)Nc1ccccc1SCC#N ZINC000013037966 556233925 /nfs/dbraw/zinc/23/39/25/556233925.db2.gz PFXSPWRLTBPLLQ-UHFFFAOYSA-N 0 0 451.379 4.508 50 30 JJEARN Oc1ccc(Br)c(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000025781834 556234060 /nfs/dbraw/zinc/23/40/60/556234060.db2.gz FKUIBMOFYMCKTB-NLRVBDNBSA-N 0 0 450.380 4.896 50 30 JJEARN O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)c1c(=O)[nH]c(SCc3ccccc3)nc1N2 ZINC000017189597 556235812 /nfs/dbraw/zinc/23/58/12/556235812.db2.gz QMHGJKTYHRMCHF-IBGZPJMESA-N 0 0 460.515 4.947 50 30 JJEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1cccc(OCc2ccccc2)c1 ZINC000013056599 556251253 /nfs/dbraw/zinc/25/12/53/556251253.db2.gz APDHFVCASCFKPK-UHFFFAOYSA-N 0 0 477.586 4.769 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc3ccccc32)cc1 ZINC000026841383 556264151 /nfs/dbraw/zinc/26/41/51/556264151.db2.gz QKZSGUFVVDWWGN-VWLOTQADSA-N 0 0 467.525 4.714 50 30 JJEARN CCN=C(Nc1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000017723127 556264605 /nfs/dbraw/zinc/26/46/05/556264605.db2.gz LINGMGDNEVBCMY-GOSISDBHSA-N 0 0 476.396 4.510 50 30 JJEARN N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 ZINC000013072350 556271251 /nfs/dbraw/zinc/27/12/51/556271251.db2.gz FUPAZJIDEQTQQH-UHFFFAOYSA-N 0 0 455.499 4.935 50 30 JJEARN CCc1ccc(S(=O)(=O)/N=C2\C=C/C(=N/S(=O)(=O)c3ccc(CC)cc3)c3ccccc32)cc1 ZINC000017970068 556273464 /nfs/dbraw/zinc/27/34/64/556273464.db2.gz GXDNEDOQHJFJFF-ZQZMJUSDSA-N 0 0 492.622 4.737 50 30 JJEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2CCc2ccccc2)cc1 ZINC000027522542 556286345 /nfs/dbraw/zinc/28/63/45/556286345.db2.gz OWPSODGPHYLGAU-MLNTVTBVSA-N 0 0 489.597 4.907 50 30 JJEARN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccccc3C#N)cc2)c1 ZINC000018106653 556288505 /nfs/dbraw/zinc/28/85/05/556288505.db2.gz YRTMJKLHGWNKNK-UHFFFAOYSA-N 0 0 479.627 4.639 50 30 JJEARN COc1cc(OC)cc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1 ZINC000027527722 556289272 /nfs/dbraw/zinc/28/92/72/556289272.db2.gz URJWJFDCZIKQNF-VJGNERBWSA-N 0 0 461.521 4.988 50 30 JJEARN COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)C2CCC(C(C)(C)C)CC2)c1 ZINC000027527797 556289701 /nfs/dbraw/zinc/28/97/01/556289701.db2.gz ZJFIEQMTUFDLIE-UHFFFAOYSA-N 0 0 464.562 4.888 50 30 JJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc([N+](=O)[O-])ccc2Cl)nc1 ZINC000027532738 556292885 /nfs/dbraw/zinc/29/28/85/556292885.db2.gz PWPGMJUCTDIICD-OAQYLSRUSA-N 0 0 452.898 4.558 50 30 JJEARN COc1ccccc1[C@@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 ZINC000018166477 556297338 /nfs/dbraw/zinc/29/73/38/556297338.db2.gz LOQPHBQEVJNSSF-HFJWLAOPSA-N 0 0 469.541 4.992 50 30 JJEARN CCN=C(Nc1cc(Cl)cc(Cl)c1)S[C@H]1CC(=O)N(c2cccc(OC)c2)C1=O ZINC000018188093 556300527 /nfs/dbraw/zinc/30/05/27/556300527.db2.gz LONNSEVRUFHRQQ-KRWDZBQOSA-N 0 0 452.363 4.664 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2c(F)cccc2Cl)cc1OC ZINC000018197088 556303835 /nfs/dbraw/zinc/30/38/35/556303835.db2.gz XVBYAGFLFKNDIO-QKVFXAPYSA-N 0 0 469.900 4.883 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(Br)s3)C2)cc1OC ZINC000018198530 556305585 /nfs/dbraw/zinc/30/55/85/556305585.db2.gz FAQROQZLMLRWPE-ODXCJYRJSA-N 0 0 487.379 4.535 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(Cl)c(Cl)c3)C2)cc1OC ZINC000018199038 556306673 /nfs/dbraw/zinc/30/66/73/556306673.db2.gz JNOFOZIGBXTKBE-YEJXKQKISA-N 0 0 486.359 4.600 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3cccc(Cl)c3Cl)C2)cc1OC ZINC000018199120 556306966 /nfs/dbraw/zinc/30/69/66/556306966.db2.gz IHMUZTFLGFRJHK-XUSGNXJCSA-N 0 0 486.359 4.600 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccnc3ccccc32)cc1OC ZINC000018200586 556308283 /nfs/dbraw/zinc/30/82/83/556308283.db2.gz MMADDGNOYKMTBL-WNSKOXEYSA-N 0 0 468.513 4.639 50 30 JJEARN COc1cc(C#N)ccc1O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000013114466 556319524 /nfs/dbraw/zinc/31/95/24/556319524.db2.gz CZGHMUMFMYJMRO-NRFANRHFSA-N 0 0 482.290 4.996 50 30 JJEARN COc1cc(C=NNc2cn[nH]c(=O)c2Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000018889258 556324936 /nfs/dbraw/zinc/32/49/36/556324936.db2.gz YUQMBUCKGVTUHU-LIMNOBDPSA-N 0 0 453.713 4.764 50 30 JJEARN COc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)cc1Cl ZINC000028464875 556333764 /nfs/dbraw/zinc/33/37/64/556333764.db2.gz OBVDOKXODIUXIL-QHCPKHFHSA-N 0 0 477.904 4.738 50 30 JJEARN C=CCNC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)c3cccc4ccccc43)CC2)cc1 ZINC000029203779 556348823 /nfs/dbraw/zinc/34/88/23/556348823.db2.gz JKRQKTKQZVROTH-UHFFFAOYSA-N 0 0 456.546 4.638 50 30 JJEARN C=CCN(Cc1nnc(-c2cccs2)o1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000013131640 556357852 /nfs/dbraw/zinc/35/78/52/556357852.db2.gz PSODLEYOFLJTAH-UHFFFAOYSA-N 0 0 463.890 4.847 50 30 JJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 ZINC000019760863 556366781 /nfs/dbraw/zinc/36/67/81/556366781.db2.gz GQPKQMMTUQDVGD-JIPXPUAJSA-N 0 0 473.569 4.956 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccnc2)cc1 ZINC000019762163 556367089 /nfs/dbraw/zinc/36/70/89/556367089.db2.gz GSLWEEQQKSGXEE-FNZWTVRRSA-N 0 0 458.558 4.938 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000019762224 556367449 /nfs/dbraw/zinc/36/74/49/556367449.db2.gz XENANUDUQJYNDX-FNZWTVRRSA-N 0 0 460.574 4.686 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000019762221 556367470 /nfs/dbraw/zinc/36/74/70/556367470.db2.gz XENANUDUQJYNDX-RXFWQSSRSA-N 0 0 460.574 4.686 50 30 JJEARN COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000019770373 556368162 /nfs/dbraw/zinc/36/81/62/556368162.db2.gz IRZBQLBKDIJUTD-IBVKSMDESA-N 0 0 461.558 4.962 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000019770466 556368208 /nfs/dbraw/zinc/36/82/08/556368208.db2.gz AIYPMBVMQIOSCZ-NFQMXDRXSA-N 0 0 491.584 4.645 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000019771094 556368401 /nfs/dbraw/zinc/36/84/01/556368401.db2.gz DWXRCRJSKZWDSK-GYCJOSAFSA-N 0 0 467.949 4.892 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019771080 556368463 /nfs/dbraw/zinc/36/84/63/556368463.db2.gz OBJLGBIWIQHYBL-IVZQSRNASA-N 0 0 452.894 4.783 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019771081 556368487 /nfs/dbraw/zinc/36/84/87/556368487.db2.gz OBJLGBIWIQHYBL-QRQCRPRQSA-N 0 0 452.894 4.783 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1 ZINC000019781978 556369632 /nfs/dbraw/zinc/36/96/32/556369632.db2.gz QBNARLUTKLOSHB-HJPURHCSSA-N 0 0 497.975 4.773 50 30 biogenic JJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(I)c2)C2=C(CCCC2=O)N1 ZINC000019818182 556385272 /nfs/dbraw/zinc/38/52/72/556385272.db2.gz ANNGMTMWSYZHNS-HXUWFJFHSA-N 0 0 477.342 4.745 50 30 JJEARN N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000032124273 556426889 /nfs/dbraw/zinc/42/68/89/556426889.db2.gz GXOUPBMTKCCJCA-IRLDBZIGSA-N 0 0 464.525 4.578 50 30 biogenic JJEARN C[C@@H]1CN(S(=O)(=O)c2cccc(-c3csc(N=NCc4ccc(Cl)cc4)n3)c2)C[C@H](C)O1 ZINC000032636437 556457420 /nfs/dbraw/zinc/45/74/20/556457420.db2.gz UIEYAWCMPMOZRC-SPINVJGMSA-N 0 0 491.038 4.707 50 30 JJEARN Cc1oc2nc(SCC(=O)NC3(C#N)CCCCC3)nc(NC(=O)c3ccccc3)c2c1C ZINC000032908112 556532203 /nfs/dbraw/zinc/53/22/03/556532203.db2.gz GFVJKUDOZPGRLK-UHFFFAOYSA-N 0 0 463.563 4.527 50 30 JJEARN O=C(C=Cc1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000034763791 563114950 /nfs/dbraw/zinc/11/49/50/563114950.db2.gz XZFVVHCMLYMNKO-PKNBQFBNSA-N 0 0 466.390 4.896 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(OCCC(C)C)c2)cc1 ZINC000008384188 569589332 /nfs/dbraw/zinc/58/93/32/569589332.db2.gz OEYSCAIAWOAZNQ-DEOSSOPVSA-N 0 0 467.562 4.735 50 30 JJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008441292 569590294 /nfs/dbraw/zinc/59/02/94/569590294.db2.gz WXCQHSQQUSQGOP-RUZDIDTESA-N 0 0 483.524 4.863 50 30 JJEARN CCOc1cc(/C=C2\C(=O)N=C3SC(C(C)C)=NN3C2=N)ccc1OCc1ccccc1C#N ZINC000008453048 569591183 /nfs/dbraw/zinc/59/11/83/569591183.db2.gz PFQWDPVFKJCOMH-HIHWOFHQSA-N 0 0 473.558 4.811 50 30 JJEARN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000008706370 569594348 /nfs/dbraw/zinc/59/43/48/569594348.db2.gz VDALUTSYRUQHIZ-QFIPXVFZSA-N 0 0 481.394 4.517 50 30 JJEARN O=C(CCc1ccccc1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000008711348 569595984 /nfs/dbraw/zinc/59/59/84/569595984.db2.gz SJEWWATZFRZGFG-SFHVURJKSA-N 0 0 462.365 4.777 50 30 JJEARN N#CCn1c(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2scc(-c3ccccc3)c2c1=O ZINC000057332273 569598882 /nfs/dbraw/zinc/59/88/82/569598882.db2.gz QHVSODAZGFRBCM-NRFANRHFSA-N 0 0 484.581 4.757 50 30 JJEARN COC(=O)c1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccc(OC)cc4)NC3=O)c2C)cc1 ZINC000008722754 569599083 /nfs/dbraw/zinc/59/90/83/569599083.db2.gz HLXUWPXBWMDCIW-HYARGMPZSA-N 0 0 461.543 4.781 50 30 JJEARN N#Cc1ccc(-c2ccc(OC(=O)C=S([O-])c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 ZINC000008763491 569602209 /nfs/dbraw/zinc/60/22/09/569602209.db2.gz MQGFBGAPVHHJSV-MGBGTMOVSA-N 0 0 474.416 4.865 50 30 JJEARN CCOc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCc2c(C)nn(CC)c2C)cc1 ZINC000032971550 569603791 /nfs/dbraw/zinc/60/37/91/569603791.db2.gz RIFREUZTRDHRAF-UHFFFAOYSA-N 0 0 453.974 4.970 50 30 JJEARN CCOc1ccc(NC(=NC(=O)c2ccc(F)c(F)c2)NCc2c(C)nn(CC)c2C)cc1 ZINC000032971988 569604020 /nfs/dbraw/zinc/60/40/20/569604020.db2.gz JSUWQNPZDNNMHK-UHFFFAOYSA-N 0 0 455.509 4.595 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(CC)c2C)Nc2ccc(OC)cc2)cc1OCC ZINC000032971978 569604042 /nfs/dbraw/zinc/60/40/42/569604042.db2.gz QHLZIUNPNRECFV-UHFFFAOYSA-N 0 0 493.608 4.724 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C(C)(C)C)cc1)Nc1ccc2c(c1)OCCO2 ZINC000032972334 569604224 /nfs/dbraw/zinc/60/42/24/569604224.db2.gz XAHACCOOSJVLHN-UHFFFAOYSA-N 0 0 475.593 4.504 50 30 JJEARN COc1ccc(C)cc1NC(=NC(=O)c1ccccc1Br)NCc1c(C)nn(C)c1C ZINC000032972617 569604363 /nfs/dbraw/zinc/60/43/63/569604363.db2.gz KUUBRPFBYYLHQF-UHFFFAOYSA-N 0 0 484.398 4.515 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cc(C)ccc2OC)c1C ZINC000032973436 569604921 /nfs/dbraw/zinc/60/49/21/569604921.db2.gz KKEJEQICCOEDIK-UHFFFAOYSA-N 0 0 465.573 4.725 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cc(OC)cc(OC)c2)c1C ZINC000032973453 569604962 /nfs/dbraw/zinc/60/49/62/569604962.db2.gz VMUZJZYVFAFAIR-UHFFFAOYSA-N 0 0 477.609 4.594 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCCc2c(C)nn(C)c2C)Nc2cccc(C)c2C)cc1OCC ZINC000032973701 569605224 /nfs/dbraw/zinc/60/52/24/569605224.db2.gz PHPJSUQSBFKCMV-UHFFFAOYSA-N 0 0 491.636 4.892 50 30 JJEARN COc1cc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)cc(OC)c1OC ZINC000032984260 569607403 /nfs/dbraw/zinc/60/74/03/569607403.db2.gz KWCXSEFVMIVMQK-UHFFFAOYSA-N 0 0 479.554 4.979 50 30 JJEARN CCOc1ccc(C(=O)C2=CN(c3cc(OC)c(OC)c(OC)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984301 569607409 /nfs/dbraw/zinc/60/74/09/569607409.db2.gz SYUZYYQOZFQLGQ-UHFFFAOYSA-N 0 0 495.553 4.761 50 30 JJEARN CCOc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984454 569607538 /nfs/dbraw/zinc/60/75/38/569607538.db2.gz RNFPDOKKZAVNLQ-UHFFFAOYSA-N 0 0 481.501 4.645 50 30 JJEARN COc1ccc(C(=O)C2=CN(c3ccc(C)c(F)c3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984498 569607637 /nfs/dbraw/zinc/60/76/37/569607637.db2.gz MRUZOXPUPHPDHJ-UHFFFAOYSA-N 0 0 453.491 4.801 50 30 JJEARN CC(=O)c1ccc(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]Cc3ccc(F)cc3)CC2)cc1 ZINC000063676611 569616016 /nfs/dbraw/zinc/61/60/16/569616016.db2.gz UVXADDJRHJKBFR-UHFFFAOYSA-N 0 0 474.536 4.517 50 30 JJEARN O=C([O-])c1cccc(NC(=[NH+]C[C@@H]2CCCO2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000064650310 569623702 /nfs/dbraw/zinc/62/37/02/569623702.db2.gz REOYJAZOWGZUCS-MHZLTWQESA-N 0 0 498.627 4.548 50 30 JJEARN C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c(S(=O)(=O)c3ccc(C)cc3)csc21 ZINC000064798363 569630588 /nfs/dbraw/zinc/63/05/88/569630588.db2.gz NBWLXQVRLOXBIK-SFHVURJKSA-N 0 0 469.584 4.937 50 30 JJEARN C=CCOc1cc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)ccc1OC ZINC000064798257 569630625 /nfs/dbraw/zinc/63/06/25/569630625.db2.gz AYDWJFPLRVABIR-KRWDZBQOSA-N 0 0 455.557 4.628 50 30 JJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(OC)cc4)csc32)cc1 ZINC000064799020 569630913 /nfs/dbraw/zinc/63/09/13/569630913.db2.gz RWXMZYKIFJMTRO-IBGZPJMESA-N 0 0 455.557 4.628 50 30 JJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)cc1OC ZINC000064799394 569631098 /nfs/dbraw/zinc/63/10/98/569631098.db2.gz SPMIPGIHIWEZCE-GOSISDBHSA-N 0 0 469.584 4.937 50 30 JJEARN C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)nc1 ZINC000065063579 569657028 /nfs/dbraw/zinc/65/70/28/569657028.db2.gz WKBRRIDJXNPKGK-UHFFFAOYSA-N 0 0 465.575 4.888 50 30 JJEARN C=CCNC(=O)N(Cc1nn(-c2ccccc2OC)c2c1CN(Cc1ccccc1F)CC2)C(C)C ZINC000034768918 569658943 /nfs/dbraw/zinc/65/89/43/569658943.db2.gz YOSPDINLZPRKCM-UHFFFAOYSA-N 0 0 491.611 4.684 50 30 JJEARN CCOc1ccccc1/C=C\C(=O)c1cc(Br)cc(Br)c(O)c1=O ZINC000034846825 569666948 /nfs/dbraw/zinc/66/69/48/569666948.db2.gz CUHZYJWFKFDMDT-FPLPWBNLSA-N 0 0 454.114 4.572 50 30 JJEARN CCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)[C@H](C(=O)OCC)C2=O)N1 ZINC000035350953 569681668 /nfs/dbraw/zinc/68/16/68/569681668.db2.gz XTKHMEZHGQMLSL-VEXUSMLFSA-N 0 0 488.584 4.576 50 30 JJEARN N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCOCC1 ZINC000035671844 569706344 /nfs/dbraw/zinc/70/63/44/569706344.db2.gz JCEOQEDIAGRWNA-OAQYLSRUSA-N 0 0 473.360 4.917 50 30 JJEARN Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 ZINC000078698969 569706384 /nfs/dbraw/zinc/70/63/84/569706384.db2.gz HGNADNWPXLEFFM-DEOSSOPVSA-N 0 0 465.513 4.838 50 30 JJEARN Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)C(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1 ZINC000078698960 569706455 /nfs/dbraw/zinc/70/64/55/569706455.db2.gz HGNADNWPXLEFFM-XMMPIXPASA-N 0 0 465.513 4.838 50 30 JJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000085945448 569716696 /nfs/dbraw/zinc/71/66/96/569716696.db2.gz FGDLCJMMXHJNTG-XMMPIXPASA-N 0 0 459.546 4.684 50 30 JJEARN C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2nc(SCc3ccc(Cl)cc3)[nH]c(=O)c21 ZINC000086057577 569717474 /nfs/dbraw/zinc/71/74/74/569717474.db2.gz ZBYBABRULLAXEI-QGZVFWFLSA-N 0 0 483.977 4.763 50 30 JJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000095346149 569722487 /nfs/dbraw/zinc/72/24/87/569722487.db2.gz PITMAVAPCBOBPD-SIBVEZHUSA-N 0 0 485.584 4.999 50 30 JJEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1 ZINC000095482818 569725051 /nfs/dbraw/zinc/72/50/51/569725051.db2.gz NECFJOOFKMJVEY-BJUXRVGASA-N 0 0 452.363 4.982 50 30 JJEARN COc1ccc(CCN=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000095528642 569725342 /nfs/dbraw/zinc/72/53/42/569725342.db2.gz MQJPAKZGCGOHMP-HSZRJFAPSA-N 0 0 477.561 4.719 50 30 JJEARN Cc1cc(-c2c(C)nc3c(OCc4cccc(C#N)c4)cccn3c2=O)nn1-c1ccc(F)cc1 ZINC000035911372 569726508 /nfs/dbraw/zinc/72/65/08/569726508.db2.gz LUFJDBXBBZMEDK-UHFFFAOYSA-N 0 0 465.488 4.754 50 30 JJEARN C=CC(=O)OC[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000095681746 569728615 /nfs/dbraw/zinc/72/86/15/569728615.db2.gz LEAPLXCRUNAADY-RXMQYKEDSA-N 0 0 498.182 4.841 50 30 JJEARN COc1cc2c(nc(SCc3ccc(C#N)cc3)n(-c3ccc(F)cc3)c2=O)c(OC)c1OC ZINC000035924765 569728130 /nfs/dbraw/zinc/72/81/30/569728130.db2.gz FQCZIFUNAHACHP-UHFFFAOYSA-N 0 0 477.517 4.715 50 30 JJEARN CCCCCCCCC(=O)Nc1ccc2nc3c(nc2c1)[nH]c(=O)n(C1CCCCC1)c3=O ZINC000095613924 569728250 /nfs/dbraw/zinc/72/82/50/569728250.db2.gz SSHAWZFHMIHFKG-UHFFFAOYSA-N 0 0 451.571 4.827 50 30 JJEARN O=C(NC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)Nc1c(F)cccc1F ZINC000095722945 569728754 /nfs/dbraw/zinc/72/87/54/569728754.db2.gz YZNLPUSICWRUAC-UHFFFAOYSA-N 0 0 472.288 4.809 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000095875808 569729252 /nfs/dbraw/zinc/72/92/52/569729252.db2.gz KMMKCGVFCCZHFH-RUZDIDTESA-N 0 0 471.557 4.679 50 30 JJEARN Cc1cc(=O)c(C(=O)Nc2ccccc2SCCC#N)nn1-c1cccc(C(F)(F)F)c1 ZINC000095953522 569731571 /nfs/dbraw/zinc/73/15/71/569731571.db2.gz ZWCVBVFNDIYLEL-UHFFFAOYSA-N 0 0 458.465 4.818 50 30 JJEARN CCCCCCCCCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O ZINC000097949651 569746883 /nfs/dbraw/zinc/74/68/83/569746883.db2.gz JJTZPBNIDAHMMQ-UHFFFAOYSA-N 0 0 472.649 4.783 50 30 JJEARN Cc1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)c(Br)c1 ZINC000097951001 569747261 /nfs/dbraw/zinc/74/72/61/569747261.db2.gz OTNPQCSQKQRMTD-GFCCVEGCSA-N 0 0 460.090 4.891 50 30 JJEARN CCCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(C)c2)n(C)c1=O ZINC000097954154 569747496 /nfs/dbraw/zinc/74/74/96/569747496.db2.gz ZILIBDHPFOZXSN-HXUWFJFHSA-N 0 0 451.615 4.744 50 30 JJEARN O=C1C(=CNCCc2c[nH]c3ccccc23)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000100057354 569752098 /nfs/dbraw/zinc/75/20/98/569752098.db2.gz ZRXOMABEDWDRJR-PZIWGWIQSA-N 0 0 455.465 4.972 50 30 JJEARN CCOc1cccc(N2C(=O)C[C@@H](SC(=NCc3ccc(OC)cc3)Nc3ccccc3)C2=O)c1 ZINC000100062840 569752215 /nfs/dbraw/zinc/75/22/15/569752215.db2.gz KOIWQBQFXAHZDK-XMMPIXPASA-N 0 0 489.597 4.937 50 30 JJEARN O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 ZINC000100285549 569756731 /nfs/dbraw/zinc/75/67/31/569756731.db2.gz AFPHIKAIWMDFPZ-GDWJVWIDSA-N 0 0 478.518 4.948 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000100345987 569757843 /nfs/dbraw/zinc/75/78/43/569757843.db2.gz YVVDUFULXOLBLJ-HMWPJWQSSA-N 0 0 471.509 4.895 50 30 biogenic JJEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2ccc(O)c(O)c2)C1=O ZINC000036257897 569758918 /nfs/dbraw/zinc/75/89/18/569758918.db2.gz KJQKGIHLEUUKSG-CXUHLZMHSA-N 0 0 451.422 4.660 50 30 JJEARN CCOc1cccc(C=C2SC(Nc3ccc(C(F)(F)F)cc3)=C(C(=O)OC)C2=O)c1O ZINC000036257496 569758945 /nfs/dbraw/zinc/75/89/45/569758945.db2.gz RNUWASRRAXVQCE-LFIBNONCSA-N 0 0 465.449 4.963 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036316412 569762742 /nfs/dbraw/zinc/76/27/42/569762742.db2.gz MJSRDIPCADFKHI-QHCPKHFHSA-N 0 0 477.605 4.764 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C1=O ZINC000100795437 569770230 /nfs/dbraw/zinc/77/02/30/569770230.db2.gz JFSQXUJSCRSTRT-CAOOACKPSA-N 0 0 474.878 4.521 50 30 JJEARN C=CCn1c2ccc(Cl)cc2sc1=NC(=O)CSCC(=O)N1CCCc2ccccc21 ZINC000100825406 569771773 /nfs/dbraw/zinc/77/17/73/569771773.db2.gz SWQAYZLHWXVTAV-BZZOAKBMSA-N 0 0 472.035 4.682 50 30 JJEARN CCCCCCCCN1C(=O)/C(=C\c2c(NCC)nc3ccc(C)cn3c2=O)SC1=S ZINC000100854831 569772440 /nfs/dbraw/zinc/77/24/40/569772440.db2.gz GESLSGOAYNBHTA-NBVRZTHBSA-N 0 0 458.653 4.996 50 30 JJEARN COC(=O)CC[C@H](C)[C@@H]1CC[C@]23O[C@]24CC[C@H]2C[C@@H](OC(=O)OC)CC[C@]2(C)[C@@H]4CC(=O)[C@]13C ZINC000036370149 569773376 /nfs/dbraw/zinc/77/33/76/569773376.db2.gz JQFSLGMRUMUBID-GKBJOYOYSA-N 0 0 476.610 4.841 50 30 JJEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1cccc(Oc2ccccc2)c1 ZINC000100874552 569773544 /nfs/dbraw/zinc/77/35/44/569773544.db2.gz SEWNNUGTWLAYFZ-IZHYLOQSSA-N 0 0 464.568 4.826 50 30 JJEARN C=CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000100909689 569775039 /nfs/dbraw/zinc/77/50/39/569775039.db2.gz HBXHNTSVBYOQKE-QPLCGJKRSA-N 0 0 499.658 4.593 50 30 JJEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 ZINC000100914889 569775679 /nfs/dbraw/zinc/77/56/79/569775679.db2.gz COVIEYRRXPUUBC-ACRUOGEOSA-N 0 0 498.457 4.703 50 30 JJEARN COc1ccc(CCNC2=C(C(=O)Nc3ccccc3)C(=O)C[C@@H](c3ccccc3)C2)cc1OC ZINC000100937714 569776785 /nfs/dbraw/zinc/77/67/85/569776785.db2.gz DBTUDDFKJNGWDX-QFIPXVFZSA-N 0 0 470.569 4.875 50 30 JJEARN CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100973921 569778309 /nfs/dbraw/zinc/77/83/09/569778309.db2.gz ONJNWEFFNSZXOW-QZOVRRJPSA-N 0 0 485.812 4.784 50 30 JJEARN CCCCCCCCn1c(=N)c(C(=O)NCc2ccc(C)cc2)cc2c1nc1ccccn1c2=O ZINC000101075298 569781618 /nfs/dbraw/zinc/78/16/18/569781618.db2.gz LRMXXJLTGQGALL-UHFFFAOYSA-N 0 0 471.605 4.728 50 30 JJEARN CCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1cc(Br)ccc1F ZINC000101285039 569789178 /nfs/dbraw/zinc/78/91/78/569789178.db2.gz SJAAHCYRAXJIHT-GOSISDBHSA-N 0 0 451.340 4.982 50 30 JJEARN CCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1cc(Cl)ccc1OC(F)F ZINC000101285754 569789117 /nfs/dbraw/zinc/78/91/17/569789117.db2.gz KIMCCAYFCGZKMU-KRWDZBQOSA-N 0 0 455.893 4.730 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000101287829 569789640 /nfs/dbraw/zinc/78/96/40/569789640.db2.gz UUZCBDKQDIVKSH-ZHHPLPSFSA-N 0 0 460.917 4.922 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000101294320 569790136 /nfs/dbraw/zinc/79/01/36/569790136.db2.gz ORCPLBBAOSHBEX-ONQGDUAMSA-N 0 0 497.547 4.687 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101313368 569792018 /nfs/dbraw/zinc/79/20/18/569792018.db2.gz IVMSZPPCGGXXKL-AYWGPLOBSA-N 0 0 460.917 4.922 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 ZINC000101313674 569792245 /nfs/dbraw/zinc/79/22/45/569792245.db2.gz QEDRSPWFUBFUGV-NYSCORLISA-N 0 0 474.538 4.658 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 ZINC000101313686 569792254 /nfs/dbraw/zinc/79/22/54/569792254.db2.gz QEDRSPWFUBFUGV-IXBTYZTBSA-N 0 0 474.538 4.658 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101313854 569792368 /nfs/dbraw/zinc/79/23/68/569792368.db2.gz KOZYQQOWBXXRPZ-PLWHFILJSA-N 0 0 482.536 4.592 50 30 JJEARN Cc1cccc(CCNC(=O)c2ccc3nc(CC(=O)c4ccc(Cl)cc4)c(=O)[nH]c3c2)c1 ZINC000101356312 569794194 /nfs/dbraw/zinc/79/41/94/569794194.db2.gz PXPUPEYECSFIMU-HAHDFKILSA-N 0 0 459.933 4.752 50 30 JJEARN COc1ccc2c(CCNC(=NC(=O)C=Cc3ccccc3C)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000101381777 569795364 /nfs/dbraw/zinc/79/53/64/569795364.db2.gz JESBVMGUJTYISE-XFXZXTDPSA-N 0 0 482.588 4.732 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2[C@@H]1c1ccccc1F ZINC000101384923 569795496 /nfs/dbraw/zinc/79/54/96/569795496.db2.gz JCLVKCOOBIQDPN-XMMPIXPASA-N 0 0 477.561 4.836 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@@H](C)CC)N2[C@@H]1c1ccccc1Cl ZINC000101389733 569795885 /nfs/dbraw/zinc/79/58/85/569795885.db2.gz VZIPGUDXTWMLSM-LHSJRXKWSA-N 0 0 459.999 4.949 50 30 JJEARN CCCCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc1OC ZINC000101391186 569795984 /nfs/dbraw/zinc/79/59/84/569795984.db2.gz MCPMMVQZESKUKQ-UHFFFAOYSA-N 0 0 459.546 4.934 50 30 JJEARN C=CCNC(=O)c1csc(COc2ccc3c(c2)[C@H](c2cccc(F)c2)N(C(=O)C(C)C)CC3)n1 ZINC000037603787 569798206 /nfs/dbraw/zinc/79/82/06/569798206.db2.gz OTBIYTHXCKDNLG-VWLOTQADSA-N 0 0 493.604 4.907 50 30 JJEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)CC(C)C)CC2 ZINC000037603766 569798215 /nfs/dbraw/zinc/79/82/15/569798215.db2.gz VOCLFHBOOPTHPQ-RSXGOPAZSA-N 0 0 452.570 4.806 50 30 JJEARN Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(CN2CCCCCC2)C1=O ZINC000101682919 569802941 /nfs/dbraw/zinc/80/29/41/569802941.db2.gz SOHVDCIGEDZKIC-QLYXXIJNSA-N 0 0 456.015 4.519 50 30 JJEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101864250 569806504 /nfs/dbraw/zinc/80/65/04/569806504.db2.gz LIAGXIVRRHQKPK-SBXHHDGASA-N 0 0 487.512 4.647 50 30 JJEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102169925 569810600 /nfs/dbraw/zinc/81/06/00/569810600.db2.gz RMFIEGXOPLDEDU-NXLSWJSLSA-N 0 0 460.505 4.877 50 30 JJEARN Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)Nc2ccccc2SCC#N)o1 ZINC000039574420 569810910 /nfs/dbraw/zinc/81/09/10/569810910.db2.gz OEZHHMYBGOBTTH-UHFFFAOYSA-N 0 0 472.526 4.852 50 30 JJEARN COc1ccc(-c2nc(C(=O)OCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)cs2)cc1OC ZINC000039996356 569813556 /nfs/dbraw/zinc/81/35/56/569813556.db2.gz TUMPATKOZLLEFN-YDZHTSKRSA-N 0 0 478.570 4.865 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2[C@@H]1c1ccccc1Cl ZINC000102748174 569820405 /nfs/dbraw/zinc/82/04/05/569820405.db2.gz LMAGASIANDTLPT-HSZRJFAPSA-N 0 0 495.004 4.746 50 30 JJEARN O=C1C(=CNCCc2c[nH]c3ccccc23)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000102874930 569826457 /nfs/dbraw/zinc/82/64/57/569826457.db2.gz ZRXOMABEDWDRJR-RNSPVEPZSA-N 0 0 455.465 4.972 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccco3)N2[C@H]1c1ccccc1C ZINC000102917296 569826756 /nfs/dbraw/zinc/82/67/56/569826756.db2.gz MVARZSUJKNIKSI-QHCPKHFHSA-N 0 0 463.559 4.599 50 30 JJEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl ZINC000102932509 569828838 /nfs/dbraw/zinc/82/88/38/569828838.db2.gz REXJCXFSHSQLIN-HMAPJEAMSA-N 0 0 495.428 4.509 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)c(OCC)c2)cc1C ZINC000103143723 569833357 /nfs/dbraw/zinc/83/33/57/569833357.db2.gz GNDCYJZSQZXHDB-IUKMQXEJSA-N 0 0 497.588 4.736 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000103143828 569833380 /nfs/dbraw/zinc/83/33/80/569833380.db2.gz KFKWUXAIILSWBO-AYWGPLOBSA-N 0 0 482.533 4.540 50 30 JJEARN CCc1ccc(S(=O)(=O)/N=C2/C=C/C(=N/S(=O)(=O)c3ccc(CC)cc3)c3ccccc32)cc1 ZINC000103641370 569836935 /nfs/dbraw/zinc/83/69/35/569836935.db2.gz GXDNEDOQHJFJFF-LBXGSASVSA-N 0 0 492.622 4.737 50 30 JJEARN COc1ccc(N=C2C=C(NS(=O)(=O)c3cc(C)c(C)cc3C)c3ccccc3C2=O)cc1 ZINC000103746229 569837676 /nfs/dbraw/zinc/83/76/76/569837676.db2.gz IHSPBHJORXGOQB-WEMUOSSPSA-N 0 0 460.555 4.991 50 30 JJEARN COc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)ccc1O ZINC000044858740 569839502 /nfs/dbraw/zinc/83/95/02/569839502.db2.gz XGFPDTPZWIZOAQ-XMMPIXPASA-N 0 0 472.545 4.816 50 30 JJEARN Cc1c(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2F)c(=O)n(-c2ccccc2)n1C ZINC000104169551 569842400 /nfs/dbraw/zinc/84/24/00/569842400.db2.gz SSDVMYDPOXSJSP-QKJBWNOYSA-N 0 0 497.526 4.558 50 30 JJEARN COc1cccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000046021765 569842394 /nfs/dbraw/zinc/84/23/94/569842394.db2.gz LSRVLTYRUFQNTO-UHFFFAOYSA-N 0 0 478.980 4.837 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000104192698 569842729 /nfs/dbraw/zinc/84/27/29/569842729.db2.gz DHHSPIMRPVPCLZ-SBXHHDGASA-N 0 0 451.563 4.796 50 30 JJEARN 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CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102514281 130167688 /nfs/dbraw/zinc/16/76/88/130167688.db2.gz QMXJTHDPRTVFQB-NPJIAGGLSA-N 0 0 484.552 4.772 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000102519694 130172743 /nfs/dbraw/zinc/17/27/43/130172743.db2.gz IHYQIHPNTLEZLY-HOGKFDNTSA-N 0 0 494.569 4.889 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC ZINC000102541967 130198174 /nfs/dbraw/zinc/19/81/74/130198174.db2.gz JOEQVBSFCHPCMM-IUKMQXEJSA-N 0 0 489.572 4.501 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1 ZINC000102599467 130220325 /nfs/dbraw/zinc/22/03/25/130220325.db2.gz IQCKNCJPKSKPKR-NXLSWJSLSA-N 0 0 458.514 4.588 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102700690 130246452 /nfs/dbraw/zinc/24/64/52/130246452.db2.gz DVISRBSGNBCDQP-YDJIHCHBSA-N 0 0 492.553 4.572 50 30 JJEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102708603 130254777 /nfs/dbraw/zinc/25/47/77/130254777.db2.gz KUOQHTDSJFGQAB-NHFXJNLRSA-N 0 0 476.554 4.988 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000102713073 130259540 /nfs/dbraw/zinc/25/95/40/130259540.db2.gz JTPGOKZVMMCPMD-NPJIAGGLSA-N 0 0 497.588 4.649 50 30 JJEARN COc1cccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000102722263 130267553 /nfs/dbraw/zinc/26/75/53/130267553.db2.gz XFHBLXYVCPMKSJ-AYWGPLOBSA-N 0 0 470.481 4.780 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC ZINC000102726947 130271606 /nfs/dbraw/zinc/27/16/06/130271606.db2.gz ZRMPAYZTFFYZAR-ZHHPLPSFSA-N 0 0 476.529 4.924 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000102735160 130279223 /nfs/dbraw/zinc/27/92/23/130279223.db2.gz CPBJEEVCZKVDDL-SOIUSXPSSA-N 0 0 470.481 4.540 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000102735167 130279762 /nfs/dbraw/zinc/27/97/62/130279762.db2.gz CPBJEEVCZKVDDL-RPUIFAKWSA-N 0 0 470.481 4.540 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 ZINC000102800464 130310264 /nfs/dbraw/zinc/31/02/64/130310264.db2.gz AQEJAQVUVIPGKR-AYWGPLOBSA-N 0 0 461.901 4.733 50 30 JJEARN C=CCN(C(=S)Nc1ccc(C)cc1C)[C@H]1CC(=O)N(c2ccc(OCCCC)cc2)C1=O ZINC000102846296 130322037 /nfs/dbraw/zinc/32/20/37/130322037.db2.gz IRGNJVHIDUSBKH-QHCPKHFHSA-N 0 0 465.619 4.999 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000102860821 130331930 /nfs/dbraw/zinc/33/19/30/130331930.db2.gz LRVVKHCXFIHJHK-NPJIAGGLSA-N 0 0 489.572 4.583 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000102862159 130334047 /nfs/dbraw/zinc/33/40/47/130334047.db2.gz ZNLCJCZCLXFBBP-WNQPQFFOSA-N 0 0 485.536 4.649 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102863595 130335234 /nfs/dbraw/zinc/33/52/34/130335234.db2.gz WXHSNDWJZWKQII-OTQMSCLFSA-N 0 0 455.510 4.641 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102874166 130346262 /nfs/dbraw/zinc/34/62/62/130346262.db2.gz BXPDRHIIVUFPDK-BFLOGMOSSA-N 0 0 484.552 4.816 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccccc2)cc1 ZINC000102876520 130348836 /nfs/dbraw/zinc/34/88/36/130348836.db2.gz LEDNYWUKHUIJFM-NHFXJNLRSA-N 0 0 492.553 4.653 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O ZINC000102882027 130360247 /nfs/dbraw/zinc/36/02/47/130360247.db2.gz QNPMWDMEWQAQPR-XVTRYDTASA-N 0 0 485.536 4.736 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102883306 130363200 /nfs/dbraw/zinc/36/32/00/130363200.db2.gz LQMKADXBWIQNCA-JBCNATCCSA-N 0 0 464.543 4.794 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(Br)cn3)[C@@H]2c2ccccc2)cc1 ZINC000102892392 130374197 /nfs/dbraw/zinc/37/41/97/130374197.db2.gz IAEHSKROKRMOSW-JBCNATCCSA-N 0 0 479.330 4.869 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000102892583 130374811 /nfs/dbraw/zinc/37/48/11/130374811.db2.gz PHNSCRCAEHEXSD-PLWHFILJSA-N 0 0 484.552 4.816 50 30 JJEARN C#CCOC[C@H](O)CN(Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036307913 518310709 /nfs/dbraw/zinc/31/07/09/518310709.db2.gz UKVZRBIPLOUILM-HSZRJFAPSA-N 0 0 477.580 4.902 50 30 JJEARN C#CCOC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307524 518313969 /nfs/dbraw/zinc/31/39/69/518313969.db2.gz BTHVGHDDTUWKNV-HSZRJFAPSA-N 0 0 489.547 4.624 50 30 JJEARN C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl ZINC000012342707 518315298 /nfs/dbraw/zinc/31/52/98/518315298.db2.gz SVYJNNFORPKFQI-LICLKQGHSA-N 0 0 480.145 4.861 50 30 JJEARN C#CCOc1ccc(C=C2SC(Nc3ccc(OC)cc3)=C(C(=O)OCC)C2=O)cc1OCC ZINC000033528461 518321065 /nfs/dbraw/zinc/32/10/65/518321065.db2.gz OKZWXVFUZWTRKM-CJLVFECKSA-N 0 0 479.554 4.650 50 30 JJEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)cc1OCC ZINC000033271617 518329798 /nfs/dbraw/zinc/32/97/98/518329798.db2.gz UPFJNKDPLOSWQQ-GOSISDBHSA-N 0 0 488.569 4.684 50 30 JJEARN C#CCOc1cccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)c1 ZINC000012361997 518332399 /nfs/dbraw/zinc/33/23/99/518332399.db2.gz AXFSODYPTIRHRG-GOSISDBHSA-N 0 0 457.960 4.720 50 30 JJEARN C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3[C@H](OCSC)C[C@@]21C ZINC000012364643 518357884 /nfs/dbraw/zinc/35/78/84/518357884.db2.gz HJAGJZNFVJYWMX-QCVMBYIASA-N 0 0 456.604 4.719 50 30 JJEARN C=C(C)COc1cc2oc(=O)c(CC(=O)NCc3ccc(NC(C)=O)cc3)c(C)c2cc1Cl ZINC000013626765 518612162 /nfs/dbraw/zinc/61/21/62/518612162.db2.gz XQAAQTUIWPCVSO-UHFFFAOYSA-N 0 0 468.937 4.527 50 30 JJEARN C=C(C)Cn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002256421 518638698 /nfs/dbraw/zinc/63/86/98/518638698.db2.gz RFHOSGXFCGDVTH-UHFFFAOYSA-N 0 0 463.647 4.959 50 30 JJEARN C=CCN(C(=O)CCn1cnc2sc(C)c(C)c2c1=O)c1nc(-c2ccccc2)cs1 ZINC000022414896 518732698 /nfs/dbraw/zinc/73/26/98/518732698.db2.gz FQBGHWJXCYBNQO-UHFFFAOYSA-N 0 0 450.589 4.808 50 30 JJEARN C=CCN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1nc(-c2ccccc2)cs1 ZINC000009950974 518733803 /nfs/dbraw/zinc/73/38/03/518733803.db2.gz MQPZXXOPPPDBOV-UHFFFAOYSA-N 0 0 478.555 4.900 50 30 JJEARN C=CCN(C(=O)[C@H](CCSC)NC(=O)c1ccccc1)c1nc(-c2ccccc2)cs1 ZINC000010027227 518737609 /nfs/dbraw/zinc/73/76/09/518737609.db2.gz DSHSOUWFDUMNEN-FQEVSTJZSA-N 0 0 451.617 4.881 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)c(C)c1)C(=O)NCCC ZINC000036116592 518749436 /nfs/dbraw/zinc/74/94/36/518749436.db2.gz YUDUKRKZEPXIKH-NRFANRHFSA-N 0 0 476.042 4.822 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(=O)c1cccc(F)c1 ZINC000036119743 518752805 /nfs/dbraw/zinc/75/28/05/518752805.db2.gz KJNLFNBWRWHXMY-QHCPKHFHSA-N 0 0 464.562 4.720 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)c1ccccc1F ZINC000036121276 518754426 /nfs/dbraw/zinc/75/44/26/518754426.db2.gz VCRDJMJFDWIFCR-HSZRJFAPSA-N 0 0 482.552 4.860 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)c1cccs1 ZINC000036121264 518754486 /nfs/dbraw/zinc/75/44/86/518754486.db2.gz LGQCMGWJQKGURH-HXUWFJFHSA-N 0 0 470.591 4.782 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2cccc(OC)c2)cn1-c1ccc(OC)cc1)C(=O)c1ccccc1 ZINC000036049266 518758582 /nfs/dbraw/zinc/75/85/82/518758582.db2.gz AFEUCLTYTQEEDY-UHFFFAOYSA-N 0 0 496.567 4.823 50 30 JJEARN C=CCN(CC=C)C(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@H]3CCCO3)n(C)c21 ZINC000011784863 518766161 /nfs/dbraw/zinc/76/61/61/518766161.db2.gz IVISELNHXILADN-JOCHJYFZSA-N 0 0 450.583 4.758 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(C)cc2)n1C(C)C)C(=O)c1cccs1 ZINC000036040421 518791130 /nfs/dbraw/zinc/79/11/30/518791130.db2.gz WFEUVCSJDOOGQE-UHFFFAOYSA-N 0 0 457.621 4.636 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C(=O)c1cccc(OC)c1 ZINC000036039686 518793073 /nfs/dbraw/zinc/79/30/73/518793073.db2.gz PDTBUZJGMFMSSC-UHFFFAOYSA-N 0 0 495.645 4.658 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1Cc1ccccc1)C(=O)c1cccs1 ZINC000036040251 518794957 /nfs/dbraw/zinc/79/49/57/518794957.db2.gz MDUUMJBJJMBDHS-UHFFFAOYSA-N 0 0 491.638 4.795 50 30 JJEARN C=CCN(Cc1nccn1Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000035979911 518800221 /nfs/dbraw/zinc/80/02/21/518800221.db2.gz RWUSSYUQGPBAKU-UHFFFAOYSA-N 0 0 450.391 4.924 50 30 JJEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ncc(C)s2)c1 ZINC000010623190 518813629 /nfs/dbraw/zinc/81/36/29/518813629.db2.gz SDMVOOPUDRCOFA-UHFFFAOYSA-N 0 0 477.995 4.747 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(OCC)cc2)ccc1F ZINC000003022723 518816600 /nfs/dbraw/zinc/81/66/00/518816600.db2.gz HHIKZFQGLYFPNC-UHFFFAOYSA-N 0 0 454.523 4.858 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2noc(-c3ccsc3)n2)c1 ZINC000012803759 518819111 /nfs/dbraw/zinc/81/91/11/518819111.db2.gz QRERGMPUSIWCDZ-UHFFFAOYSA-N 0 0 481.555 4.536 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)ccc2C)c1 ZINC000003478021 518819256 /nfs/dbraw/zinc/81/92/56/518819256.db2.gz PGFBLYPPLAODOP-UHFFFAOYSA-N 0 0 463.555 4.724 50 30 JJEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2F)c1 ZINC000009671182 518820797 /nfs/dbraw/zinc/82/07/97/518820797.db2.gz YZOKQUIITSBEJW-UHFFFAOYSA-N 0 0 488.968 4.799 50 30 JJEARN C=CCN1C(=O)/C(=C2\c3cc(Br)ccc3N(Cc3ccccc3)C2=O)SC1=S ZINC000002237402 518829930 /nfs/dbraw/zinc/82/99/30/518829930.db2.gz SONWMUWLPRHQNO-ZCXUNETKSA-N 0 0 471.401 4.753 50 30 JJEARN C=CCN1C(=O)[C@@H](Cc2ccc(Br)cc2)S/C1=N\N=C\c1ccc(N(C)C)cc1 ZINC000002669193 518843489 /nfs/dbraw/zinc/84/34/89/518843489.db2.gz NLAQGABMAHIAPH-SOJLFLSQSA-N 0 0 471.424 4.578 50 30 JJEARN C=CCN1C2=C(C(=O)N(Cc3ccccc3)C2)[C@H](c2cccc(OCc3ccccc3)c2)NC1=O ZINC000035834661 518855623 /nfs/dbraw/zinc/85/56/23/518855623.db2.gz IYKRSENLNJNPBX-MHZLTWQESA-N 0 0 465.553 4.814 50 30 JJEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2c(C)c(C)c(C)c(C)c2C)C1=O ZINC000010059125 518874836 /nfs/dbraw/zinc/87/48/36/518874836.db2.gz PGUCNXJPFOPJTQ-XMMPIXPASA-N 0 0 456.380 4.984 50 30 JJEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2c(C)c(C)c(C)c(C)c2C)C1=O ZINC000010059124 518874847 /nfs/dbraw/zinc/87/48/47/518874847.db2.gz PGUCNXJPFOPJTQ-DEOSSOPVSA-N 0 0 456.380 4.984 50 30 JJEARN C=CCN1c2ccc(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)cc2OCC(C)(C)C1=O ZINC000009166820 518875821 /nfs/dbraw/zinc/87/58/21/518875821.db2.gz VILDEUXUXLRYLN-UHFFFAOYSA-N 0 0 456.608 4.967 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(O)cc2)nc1C ZINC000016742160 518978927 /nfs/dbraw/zinc/97/89/27/518978927.db2.gz JQGSCTXIYXIBDW-FQEVSTJZSA-N 0 0 488.521 4.665 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C)o2)nc1C ZINC000003643615 518979660 /nfs/dbraw/zinc/97/96/60/518979660.db2.gz JZMJGUAOLAUBJX-SFHVURJKSA-N 0 0 462.483 4.552 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccs2)nc1C ZINC000006144018 518979665 /nfs/dbraw/zinc/97/96/65/518979665.db2.gz WXFBZTQZDHMLIT-GOSISDBHSA-N 0 0 480.567 4.947 50 30 JJEARN C=CCOc1ccc(-c2nc3s/c(=C/c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3n2)cc1 ZINC000033168363 519006886 /nfs/dbraw/zinc/00/68/86/519006886.db2.gz WGOOMTFZIPNNQF-KGENOOAVSA-N 0 0 461.930 4.844 50 30 JJEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1 ZINC000024334129 519008578 /nfs/dbraw/zinc/00/85/78/519008578.db2.gz BMUURLQMXVFMBV-UHFFFAOYSA-N 0 0 499.567 4.685 50 30 JJEARN C=CCOc1ccc(-c2nonc2NC(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)cc1 ZINC000012390068 519009245 /nfs/dbraw/zinc/00/92/45/519009245.db2.gz AFFMBKSLINCKNK-UHFFFAOYSA-N 0 0 458.257 4.967 50 30 JJEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCOCC3)=NC2=O)c(C)c1 ZINC000033374305 519009521 /nfs/dbraw/zinc/00/95/21/519009521.db2.gz OFEABCBKZZZFPQ-JJIBRWJFSA-N 0 0 486.597 4.715 50 30 JJEARN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(C)=C2C(=O)OC)cc1OC ZINC000009846954 519014901 /nfs/dbraw/zinc/01/49/01/519014901.db2.gz ASIGDEGFPJJLOL-UYRXBGFRSA-N 0 0 484.346 4.900 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000009359473 519022890 /nfs/dbraw/zinc/02/28/90/519022890.db2.gz FHOJNIVJPPMMFY-VWLOTQADSA-N 0 0 486.524 4.529 50 30 JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000009994539 519023038 /nfs/dbraw/zinc/02/30/38/519023038.db2.gz PIQRTWSOODHLLC-AREMUKBSSA-N 0 0 483.568 4.799 50 30 JJEARN C=CCOc1ccc(NC(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)cc1 ZINC000009250437 519037981 /nfs/dbraw/zinc/03/79/81/519037981.db2.gz SHPOSUXSXMFKAX-UHFFFAOYSA-N 0 0 499.386 4.828 50 30 JJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000016733265 519043006 /nfs/dbraw/zinc/04/30/06/519043006.db2.gz CZQBTFIHHCLTGE-JOCHJYFZSA-N 0 0 471.937 4.528 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C=CCc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)cc(OC)c1OCCOc1ccc(C)cc1 ZINC000020032437 519123625 /nfs/dbraw/zinc/12/36/25/519123625.db2.gz WWZNVZPFLYMZPA-QGNOBFDASA-N 0 0 475.570 4.967 50 30 JJEARN C=CCc1cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)cc(OC)c1OCCOc1ccccc1 ZINC000009554025 519124416 /nfs/dbraw/zinc/12/44/16/519124416.db2.gz RMGBIVBLUCPNOU-QNPCYTEQSA-N 0 0 476.558 4.521 50 30 JJEARN C=CCc1ccc(OCCOc2ccc(C=C3SC(=O)NC3=O)cc2OCC)c(OC)c1 ZINC000015800293 519137551 /nfs/dbraw/zinc/13/75/51/519137551.db2.gz QCGKBWKGCYQFSV-JCMHNJIXSA-N 0 0 455.532 4.604 50 30 JJEARN C=CCn1c(=O)c2cc3c(cc2nc1SCc1nc(-c2ccc(C(F)(F)F)cc2)no1)OCO3 ZINC000033130621 519159474 /nfs/dbraw/zinc/15/94/74/519159474.db2.gz YRVFTLCGSRNHDJ-UHFFFAOYSA-N 0 0 488.447 4.672 50 30 JJEARN C=CCn1c(CN(Cc2ccco2)C(=O)c2ccc(C)cc2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031144 519180246 /nfs/dbraw/zinc/18/02/46/519180246.db2.gz LZGHAQGXQRSSMS-UHFFFAOYSA-N 0 0 489.597 4.787 50 30 JJEARN C=CCn1c(CNC(=O)c2c(C)onc2-c2ccccc2)nnc1SCc1cccc(C)c1 ZINC000014956711 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C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3 ZINC000001240085 519215210 /nfs/dbraw/zinc/21/52/10/519215210.db2.gz XRDPMQSVJFBJCM-SFHVURJKSA-N 0 0 469.632 4.781 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1cccnc1 ZINC000010231058 519217419 /nfs/dbraw/zinc/21/74/19/519217419.db2.gz KEPHTOOKEDWBNN-UHFFFAOYSA-N 0 0 453.877 4.929 50 30 JJEARN C=CCn1c(SCCC(=O)Nc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C ZINC000009262837 519233843 /nfs/dbraw/zinc/23/38/43/519233843.db2.gz MJFDNDKEACSJAY-JOCHJYFZSA-N 0 0 463.607 4.712 50 30 JJEARN C=CCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nc2sc3c(c2c1=O)CCCC3 ZINC000009585838 519246383 /nfs/dbraw/zinc/24/63/83/519246383.db2.gz WUKLDYZZMHTGNI-UHFFFAOYSA-N 0 0 496.614 4.882 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1cc2cccc(OC)c2o1 ZINC000009264047 519252003 /nfs/dbraw/zinc/25/20/03/519252003.db2.gz ZKXARYPFDKOPMG-ZDUSSCGKSA-N 0 0 455.565 4.770 50 30 JJEARN C=CCn1cc(C(=O)NC2CCCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21 ZINC000009731276 519275166 /nfs/dbraw/zinc/27/51/66/519275166.db2.gz GDFSMIKEBNBDIC-UHFFFAOYSA-N 0 0 499.677 4.595 50 30 JJEARN CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)c3ccc4ccccc4c3)CC2)C1=O ZINC000014879800 519340218 /nfs/dbraw/zinc/34/02/18/519340218.db2.gz YQRWUHGGNMNVAC-HKBQPEDESA-N 0 0 493.607 4.639 50 30 JJEARN CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)c3ccc4ccccc4c3)CC2)C1=O ZINC000014879801 519342859 /nfs/dbraw/zinc/34/28/59/519342859.db2.gz YQRWUHGGNMNVAC-WJOKGBTCSA-N 0 0 493.607 4.639 50 30 JJEARN CC(=O)C1=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S(=O)(=O)N1Cc1ccccc1 ZINC000015669407 519369834 /nfs/dbraw/zinc/36/98/34/519369834.db2.gz NDHVPGDABZREJW-UHFFFAOYSA-N 0 0 467.930 4.659 50 30 JJEARN CC(C)CC(=O)N[C@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl ZINC000013482480 519602106 /nfs/dbraw/zinc/60/21/06/519602106.db2.gz ACCZQFYCWSMYTA-OAHLLOKOSA-N 0 0 467.875 4.644 50 30 aggregator JJEARN CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2ccc([C@H](C#N)c3ccccc3)c(Cl)c2)c1 ZINC000048264298 519733556 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521955056 /nfs/dbraw/zinc/95/50/56/521955056.db2.gz WGKLAENJOYJOOY-HYARGMPZSA-N 0 0 479.558 4.670 50 30 JJEARN COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)ccc1OCC(N)=O ZINC000009679053 521969599 /nfs/dbraw/zinc/96/95/99/521969599.db2.gz GPLHKBJPVNNTCM-GDXYPYGWSA-N 0 0 487.581 4.672 50 30 JJEARN COc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OCC#N ZINC000009805366 521972454 /nfs/dbraw/zinc/97/24/54/521972454.db2.gz YWXPZEYPQGGACJ-WQRHYEAKSA-N 0 0 459.321 4.597 50 30 JJEARN COc1cc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(C)c2)cc(OC)c1OC ZINC000032943118 522051373 /nfs/dbraw/zinc/05/13/73/522051373.db2.gz LSUAMSGRKHLROH-UHFFFAOYSA-N 0 0 486.572 4.943 50 30 JJEARN CN(C)c1ccc(-c2c(C#N)c(N)nc(SCc3ccco3)c2C#N)cc1Br ZINC000020094654 522126073 /nfs/dbraw/zinc/12/60/73/522126073.db2.gz MGZGLIDNSCVADH-UHFFFAOYSA-N 0 0 454.353 4.788 50 30 JJEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009463388 522163906 /nfs/dbraw/zinc/16/39/06/522163906.db2.gz VYPADPPNPHZBAD-WXTAPIANSA-N 0 0 497.547 4.618 50 30 JJEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009312144 522164558 /nfs/dbraw/zinc/16/45/58/522164558.db2.gz JZVNTGDFVFPEML-SSOJOUAXSA-N 0 0 483.520 4.575 50 30 JJEARN CN(C)c1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1 ZINC000021722713 522191611 /nfs/dbraw/zinc/19/16/11/522191611.db2.gz ABLUITWRWNQBOD-MUUNZHRXSA-N 0 0 470.573 4.642 50 30 JJEARN COC(=O)/C=C1/S/C(=N\c2cccc(C(F)(F)F)c2)N(CCc2ccc(F)cc2)C1=O ZINC000013879959 522743271 /nfs/dbraw/zinc/74/32/71/522743271.db2.gz CZLJIXFRJJCRNC-ZDMHJEDOSA-N 0 0 452.429 4.707 50 30 JJEARN COc1cc(OC)c([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)cc1OC ZINC000009486601 522837482 /nfs/dbraw/zinc/83/74/82/522837482.db2.gz UTQFPUUAAXRLTA-OWJWWREXSA-N 0 0 462.502 4.673 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Br)c1 ZINC000001201469 522883194 /nfs/dbraw/zinc/88/31/94/522883194.db2.gz INUUMZCIZLRCSL-UZUQRXQVSA-N 0 0 482.374 4.992 50 30 JJEARN COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000027547365 522914974 /nfs/dbraw/zinc/91/49/74/522914974.db2.gz DBASCMNRVWSMLK-HSZRJFAPSA-N 0 0 450.510 4.783 50 30 JJEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)ccc1O ZINC000009272495 522957036 /nfs/dbraw/zinc/95/70/36/522957036.db2.gz FULKGTBINDUTHV-NRFANRHFSA-N 0 0 480.314 4.946 50 30 JJEARN COc1cc2c(cc1OC)C1=C[C@@H](c3cc(C#N)n(C)c3C)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000009129247 523021738 /nfs/dbraw/zinc/02/17/38/523021738.db2.gz KHEVENMGOWMWMZ-NRFANRHFSA-N 0 0 457.574 4.862 50 30 JJEARN CC[C@@H](Sc1cc(C)c2cc(S(=O)(=O)N3CCCC3)ccc2n1)C(=O)Nc1cccc(C#N)c1 ZINC000033087638 523080565 /nfs/dbraw/zinc/08/05/65/523080565.db2.gz JWLJVVNJJIBJNS-HSZRJFAPSA-N 0 0 494.642 4.709 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000009380580 523277425 /nfs/dbraw/zinc/27/74/25/523277425.db2.gz PMAZLTRYJRHSIW-GOSISDBHSA-N 0 0 464.743 4.717 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009358248 523278847 /nfs/dbraw/zinc/27/88/47/523278847.db2.gz VRJZRFUWYCURNN-HSZRJFAPSA-N 0 0 451.563 4.916 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000015229524 523279139 /nfs/dbraw/zinc/27/91/39/523279139.db2.gz GWPUKTRKGAWPLV-QHCPKHFHSA-N 0 0 482.533 4.553 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000009357332 523279683 /nfs/dbraw/zinc/27/96/83/523279683.db2.gz YFPNHSXZAAXGTE-DEOSSOPVSA-N 0 0 451.563 4.953 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009359717 523280574 /nfs/dbraw/zinc/28/05/74/523280574.db2.gz CAAKUWDTOZXBTK-FQEVSTJZSA-N 0 0 464.345 4.925 50 30 JJEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)o2)cc1 ZINC000021799621 523406746 /nfs/dbraw/zinc/40/67/46/523406746.db2.gz WWTXNIHAPVMWDG-VGOFMYFVSA-N 0 0 470.573 4.985 50 30 JJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4cc(OC)cc(OC)c4)ccc3C2=O)c(OC)c1 ZINC000011869455 523422561 /nfs/dbraw/zinc/42/25/61/523422561.db2.gz XIOVPJYOACBBPA-MYKKPKGFSA-N 0 0 462.454 4.556 50 30 JJEARN COc1ccc(C=Nn2cn[nH]c2=S)cc1COc1ccc(Cl)cc1Br ZINC000002790138 523459068 /nfs/dbraw/zinc/45/90/68/523459068.db2.gz BKHOPQMLJZDAFH-ODCIPOBUSA-N 0 0 453.749 4.826 50 30 JJEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3F)CC(=O)N2Cc2ccccc2)cc1 ZINC000012420326 523470158 /nfs/dbraw/zinc/47/01/58/523470158.db2.gz ADCCMSOXBKIPEG-MCMRFMRISA-N 0 0 463.534 4.995 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(Br)c2)cc1F ZINC000026459022 523564480 /nfs/dbraw/zinc/56/44/80/523564480.db2.gz WGIAZHLAACMNBQ-HXUWFJFHSA-N 0 0 486.293 4.968 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009380585 523565458 /nfs/dbraw/zinc/56/54/58/523565458.db2.gz MZZFWZIWTGRVBX-XMMPIXPASA-N 0 0 475.497 4.504 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009271081 523570003 /nfs/dbraw/zinc/57/00/03/523570003.db2.gz XINWKKUAQOSCRQ-OAQYLSRUSA-N 0 0 480.542 4.569 50 30 JJEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=Cc2cc(OC)c(OC)c(OC)c2)C3=O)cc1 ZINC000011869192 523589931 /nfs/dbraw/zinc/58/99/31/523589931.db2.gz BHMYGZREXFWCPT-KSEXSDGBSA-N 0 0 476.481 4.599 50 30 biogenic JJEARN COc1ccc(C(=O)CSc2nc3n(n2)[C@H](c2ccccc2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000020850200 523591171 /nfs/dbraw/zinc/59/11/71/523591171.db2.gz DCSNNFZWIUVWDX-HSZRJFAPSA-N 0 0 474.586 4.920 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(OC)c(OC)c2)c1C ZINC000032973444 523635582 /nfs/dbraw/zinc/63/55/82/523635582.db2.gz CJJVKTIKYUSPEL-UHFFFAOYSA-N 0 0 477.609 4.594 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2cccc(SC)c2)c1C ZINC000032971954 523639490 /nfs/dbraw/zinc/63/94/90/523639490.db2.gz ZXWMPUNORVPMNA-UHFFFAOYSA-N 0 0 478.622 4.598 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000016361188 523662107 /nfs/dbraw/zinc/66/21/07/523662107.db2.gz JYTJWOBTQSDMAD-XPEQFSOGSA-N 0 0 494.632 4.632 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(Cl)cc1 ZINC000001460862 523662516 /nfs/dbraw/zinc/66/25/16/523662516.db2.gz OPWQPYNFLDJXTE-FSJXIACGSA-N 0 0 471.981 4.829 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccs1 ZINC000020363357 523662838 /nfs/dbraw/zinc/66/28/38/523662838.db2.gz WQEADQAEOHSGQV-DVXDUOKCSA-N 0 0 457.592 4.627 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(OC)c1 ZINC000020569638 523663422 /nfs/dbraw/zinc/66/34/22/523663422.db2.gz CGFOBBSKFYKKAR-DQLWACAZSA-N 0 0 481.589 4.574 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1OC(C)C ZINC000001460846 523667681 /nfs/dbraw/zinc/66/76/81/523667681.db2.gz SLVBSYBTZLOGHB-WSNNEZGNSA-N 0 0 495.616 4.963 50 30 JJEARN CN=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@@H]1CC(=O)N(c2ccccc2Cl)C1=O ZINC000008854774 523672362 /nfs/dbraw/zinc/67/23/62/523672362.db2.gz YKJIPIIKACNVIC-OAHLLOKOSA-N 0 0 474.316 4.780 50 30 JJEARN CN1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000009310825 523674868 /nfs/dbraw/zinc/67/48/68/523674868.db2.gz HKBJONATVJWEJU-ZIGJTDFESA-N 0 0 458.381 4.520 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000013570858 523793138 /nfs/dbraw/zinc/79/31/38/523793138.db2.gz SHLAQOGJFRLKKI-LJQANCHMSA-N 0 0 450.318 4.535 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 ZINC000009373710 523795471 /nfs/dbraw/zinc/79/54/71/523795471.db2.gz KADOFUSYCBKCEM-BVZFJXPGSA-N 0 0 479.573 4.660 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(OC)cc1 ZINC000009462175 523795733 /nfs/dbraw/zinc/79/57/33/523795733.db2.gz ADZKWBCBFNUCGY-AREMUKBSSA-N 0 0 487.552 4.807 50 30 JJEARN COC(=O)[C@@]1(C#N)[C@@H](c2ccco2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]21 ZINC000009379715 523826714 /nfs/dbraw/zinc/82/67/14/523826714.db2.gz TWHDJNHIOXEHMA-OHTANWTRSA-N 0 0 458.901 4.867 50 30 JJEARN COc1ccc(C2=NN(c3ccc(/C=N/n4cnc5sc6c(c5c4=O)CCCC6)cc3)CC2)cc1 ZINC000020615195 523877635 /nfs/dbraw/zinc/87/76/35/523877635.db2.gz LMNHUNSGRNCRHF-MUFRIFMGSA-N 0 0 483.597 4.842 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000003640069 523969797 /nfs/dbraw/zinc/96/97/97/523969797.db2.gz YEKKTEVJEIBCAV-GKVSMKOHSA-N 0 0 497.975 4.605 50 30 JJEARN COc1ccc(CCn2c(C)nc3c(c4nc5ccccc5nc4n3/N=C/c3ccccc3)c2=O)cc1 ZINC000009345748 523985869 /nfs/dbraw/zinc/98/58/69/523985869.db2.gz AWLLPPLYBGBNJA-UXHLAJHPSA-N 0 0 488.551 4.736 50 30 JJEARN COC(=O)[C@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccco1 ZINC000009379716 524006769 /nfs/dbraw/zinc/00/67/69/524006769.db2.gz TWHDJNHIOXEHMA-ZGXDEKTJSA-N 0 0 458.901 4.867 50 30 JJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000035898374 524008126 /nfs/dbraw/zinc/00/81/26/524008126.db2.gz GZDYJSCEGYKXBI-YNXJIDDESA-N 0 0 479.495 4.660 50 30 JJEARN CCc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000004067915 524033722 /nfs/dbraw/zinc/03/37/22/524033722.db2.gz NHMRCGDJGXOZOQ-WXVAWEFUSA-N 0 0 475.585 4.809 50 30 JJEARN COc1ccc(CN2c3ccccc3[C@](O)(CC(=O)C=CC=Cc3ccccc3)C2=O)cc1OC ZINC000008919061 524043628 /nfs/dbraw/zinc/04/36/28/524043628.db2.gz ADPRWDGGXIKODR-OUKPMHHTSA-N 0 0 469.537 4.667 50 30 JJEARN CCc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000004067916 524052053 /nfs/dbraw/zinc/05/20/53/524052053.db2.gz NHMRCGDJGXOZOQ-AMGIVPHBSA-N 0 0 475.585 4.809 50 30 JJEARN CCc1cccc(NC(=NC(=O)c2cccc(OC)c2)N2CCN(Cc3cccc(F)c3)CC2)c1 ZINC000015729023 524071126 /nfs/dbraw/zinc/07/11/26/524071126.db2.gz VAGZGFSBPBLNNW-UHFFFAOYSA-N 0 0 474.580 4.823 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 ZINC000035828708 524108595 /nfs/dbraw/zinc/10/85/95/524108595.db2.gz ULAUXFIDTWGAGN-KNOQFWTLSA-N 0 0 479.598 4.841 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000003639416 524109307 /nfs/dbraw/zinc/10/93/07/524109307.db2.gz ULAUXFIDTWGAGN-JVFUWBCBSA-N 0 0 479.598 4.841 50 30 JJEARN Cc1ccc(C)c(Nc2nc(N=NCc3ccc(Cl)cc3Cl)nc(N3CCOCC3)n2)c1 ZINC000014919919 524160632 /nfs/dbraw/zinc/16/06/32/524160632.db2.gz VEURXHFEVGGNCS-DHRITJCHSA-N 0 0 472.380 4.821 50 30 JJEARN COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=Nc3ccc(C)cc3)C(=O)N2C)c1 ZINC000012461659 524171736 /nfs/dbraw/zinc/17/17/36/524171736.db2.gz IHOVHWHREPMMJY-SANMLTNESA-N 0 0 472.541 4.783 50 30 JJEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC ZINC000009184915 524173740 /nfs/dbraw/zinc/17/37/40/524173740.db2.gz PVFUSDYPJMOGID-KRWDZBQOSA-N 0 0 456.545 4.622 50 30 JJEARN COc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1OC ZINC000020575737 524378996 /nfs/dbraw/zinc/37/89/96/524378996.db2.gz KDEBALINSIUHIM-NDENLUEZSA-N 0 0 490.990 4.905 50 30 JJEARN COc1ccc(NC=CC(=O)C2=NO[C@H](CNc3ncc(C(F)(F)F)cc3Cl)C2)cc1 ZINC000008857304 524379852 /nfs/dbraw/zinc/37/98/52/524379852.db2.gz VENAUKZDJBBSIV-LFAOLKIESA-N 0 0 454.836 4.514 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009271598 524384496 /nfs/dbraw/zinc/38/44/96/524384496.db2.gz HWEPOBKRNFSPRI-SCFWWDNOSA-N 0 0 456.454 4.786 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009374077 524384712 /nfs/dbraw/zinc/38/47/12/524384712.db2.gz WBBRAAAPNWXDOB-NRESZANFSA-N 0 0 456.454 4.786 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009271599 524385529 /nfs/dbraw/zinc/38/55/29/524385529.db2.gz HWEPOBKRNFSPRI-JJPXBLDVSA-N 0 0 456.454 4.786 50 30 JJEARN C[C@H]1CCc2c(C#N)c(NC(=O)CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)sc2C1 ZINC000002886888 524432324 /nfs/dbraw/zinc/43/23/24/524432324.db2.gz TZVVGWSHYJHRFQ-STQMWFEESA-N 0 0 452.605 4.770 50 30 JJEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNCCc3c[nH]c4ccccc34)S2(=O)=O)cc1 ZINC000020575702 524486040 /nfs/dbraw/zinc/48/60/40/524486040.db2.gz RAJNCBKEVXZNJQ-HAHDFKILSA-N 0 0 477.611 4.744 50 30 JJEARN COc1ccccc1N(CCC#N)C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1 ZINC000009129607 524529316 /nfs/dbraw/zinc/52/93/16/524529316.db2.gz DHANRWSRNSMHFO-UHFFFAOYSA-N 0 0 487.541 4.981 50 30 JJEARN COc1ccccc1NC(=NC(=O)c1ccc(F)cc1)N1CCN(c2cc(C)ccc2C)CC1 ZINC000015729133 524531786 /nfs/dbraw/zinc/53/17/86/524531786.db2.gz HKTSCOULEFONPD-UHFFFAOYSA-N 0 0 460.553 4.882 50 30 JJEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 ZINC000085959510 524610908 /nfs/dbraw/zinc/61/09/08/524610908.db2.gz BNWHWOXGGIUCAK-WNMDNWPKSA-N 0 0 459.571 4.898 50 30 JJEARN Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2C#N)cc1 ZINC000012421293 524620931 /nfs/dbraw/zinc/62/09/31/524620931.db2.gz AGTJMELCTOVEDS-UHFFFAOYSA-N 0 0 484.581 4.881 50 30 JJEARN COc1ccc(NC(=S)N/N=C2\C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc1Cl ZINC000003042839 524665312 /nfs/dbraw/zinc/66/53/12/524665312.db2.gz YRTGSHOFRKPGDP-MEFGMAGPSA-N 0 0 468.941 4.725 50 30 JJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)sc2C1 ZINC000002886893 524719320 /nfs/dbraw/zinc/71/93/20/524719320.db2.gz TZVVGWSHYJHRFQ-CHWSQXEVSA-N 0 0 452.605 4.770 50 30 JJEARN COc1ccc(OC)c(NC=C2C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c1 ZINC000020558963 524843681 /nfs/dbraw/zinc/84/36/81/524843681.db2.gz HRKLIESDNCRFIU-OEAKJJBVSA-N 0 0 484.961 4.843 50 30 JJEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3c(F)cccc3F)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000000689576 524910263 /nfs/dbraw/zinc/91/02/63/524910263.db2.gz SEADWJCSANFQNW-QFIPXVFZSA-N 0 0 454.473 4.589 50 30 JJEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000001009955 524910477 /nfs/dbraw/zinc/91/04/77/524910477.db2.gz IMLGLTQYUUTQTP-DEOSSOPVSA-N 0 0 461.562 4.650 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009424613 524977323 /nfs/dbraw/zinc/97/73/23/524977323.db2.gz SXWZOGJVSVTMGH-WNSKOXEYSA-N 0 0 460.917 4.837 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000009312362 524977422 /nfs/dbraw/zinc/97/74/22/524977422.db2.gz WFPOJSMOTTYAQH-SSOJOUAXSA-N 0 0 455.510 4.537 50 30 biogenic JJEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009470808 524977806 /nfs/dbraw/zinc/97/78/06/524977806.db2.gz VICSGAPIDZGUFU-UZTOHYMASA-N 0 0 482.580 4.897 50 30 JJEARN Cc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O ZINC000009464469 525025391 /nfs/dbraw/zinc/02/53/91/525025391.db2.gz RPUFKMQVPCDXQW-UHFFFAOYSA-N 0 0 454.555 4.733 50 30 JJEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2c(F)cccc2Cl)C3=O)cc1 ZINC000009419278 525091429 /nfs/dbraw/zinc/09/14/29/525091429.db2.gz PMEVDRBOMIXDEZ-MTJSOVHGSA-N 0 0 460.866 4.872 50 30 JJEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccccc24)C3=O)cc1 ZINC000009422496 525091974 /nfs/dbraw/zinc/09/19/74/525091974.db2.gz HYHHCWPBVKVENQ-ZVHZXABRSA-N 0 0 475.522 4.879 50 30 JJEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(Br)c2)C3=O)cc1 ZINC000009548074 525092285 /nfs/dbraw/zinc/09/22/85/525092285.db2.gz FTXYJSXMNBKJCP-MTJSOVHGSA-N 0 0 487.327 4.842 50 30 JJEARN CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000008664875 525152948 /nfs/dbraw/zinc/15/29/48/525152948.db2.gz AMRABKJDTJPXEO-UHFFFAOYSA-N 0 0 477.630 4.625 50 30 JJEARN CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000001157883 525158899 /nfs/dbraw/zinc/15/88/99/525158899.db2.gz XYOCQGXPCVJOQW-UHFFFAOYSA-N 0 0 453.951 4.625 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009354266 525222891 /nfs/dbraw/zinc/22/28/91/525222891.db2.gz UBXJAXKGFXRWLQ-CRICUBBOSA-N 0 0 455.510 4.797 50 30 JJEARN COc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2S(C)(=O)=O)cc1 ZINC000021722866 525228108 /nfs/dbraw/zinc/22/81/08/525228108.db2.gz XRDSIPUHBWLHGN-SSOJOUAXSA-N 0 0 464.543 4.622 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccccn2)OCO4)cc1OC ZINC000018199761 525231440 /nfs/dbraw/zinc/23/14/40/525231440.db2.gz WBXXCWNZHUWSBS-YHAMSUFESA-N 0 0 456.498 4.786 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(-c4ccccc4)cc3)C2)cc1OC ZINC000018199053 525232932 /nfs/dbraw/zinc/23/29/32/525232932.db2.gz OPPZMPKNTGFNOC-KDYSTLNUSA-N 0 0 493.567 4.960 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@H]3c3cccnc3)C2)cc1OC ZINC000009243502 525233520 /nfs/dbraw/zinc/23/35/20/525233520.db2.gz HWSMKQWYEDMHKF-QYBDOPJKSA-N 0 0 452.514 4.864 50 30 JJEARN COc1ccc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)c(OC)c1OC ZINC000012408357 525269340 /nfs/dbraw/zinc/26/93/40/525269340.db2.gz QQERJCLTXBVLLB-RBZFPXEDSA-N 0 0 482.924 4.728 50 30 JJEARN COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(CO/N=C/c5ccccc5)nc4c32)cc1 ZINC000009281411 525280898 /nfs/dbraw/zinc/28/08/98/525280898.db2.gz WHQKNZUXDICIDI-GHSKZQDZSA-N 0 0 479.496 4.675 50 30 JJEARN C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000008762477 525351311 /nfs/dbraw/zinc/35/13/11/525351311.db2.gz NTIQDVXBXGAVJL-RSGAGYSHSA-N 0 0 480.649 4.747 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000006162736 525388186 /nfs/dbraw/zinc/38/81/86/525388186.db2.gz OOHLXIMQUPMQKM-QFIPXVFZSA-N 0 0 464.905 4.531 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000009375137 525390550 /nfs/dbraw/zinc/39/05/50/525390550.db2.gz QKECUFQLTFHGGC-CLYVBNDRSA-N 0 0 499.563 4.848 50 30 biogenic JJEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c(OC)c1OC ZINC000009129668 525394564 /nfs/dbraw/zinc/39/45/64/525394564.db2.gz PVLWLSKVKLDCMF-QHCPKHFHSA-N 0 0 450.535 4.875 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccncc2)cc1 ZINC000001202131 525397802 /nfs/dbraw/zinc/39/78/02/525397802.db2.gz TZXKIMBFKRHZNY-FQRUVTKNSA-N 0 0 458.558 4.938 50 30 JJEARN COc1ccc([C@H]2Nc3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)c(OC)c1OC ZINC000012408358 525430109 /nfs/dbraw/zinc/43/01/09/525430109.db2.gz QQERJCLTXBVLLB-RNODOKPDSA-N 0 0 482.924 4.728 50 30 JJEARN Cc1ccc(S(=O)(=O)/N=C(/NC(=S)Nc2ccc(Br)cc2)c2ccccc2)cc1 ZINC000015660052 525480375 /nfs/dbraw/zinc/48/03/75/525480375.db2.gz RIUSOPVPZCHCLM-UHFFFAOYSA-N 0 0 488.432 4.880 50 30 JJEARN Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OCc3cccc(Br)c3)c2)cc1 ZINC000020368076 525516431 /nfs/dbraw/zinc/51/64/31/525516431.db2.gz HTUHOCNCXIHIGO-OEAKJJBVSA-N 0 0 459.365 4.649 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009358133 525516438 /nfs/dbraw/zinc/51/64/38/525516438.db2.gz SFWGUKDYFLPPPV-MWTRTKDXSA-N 0 0 477.948 4.529 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000009312361 525518230 /nfs/dbraw/zinc/51/82/30/525518230.db2.gz WFPOJSMOTTYAQH-CRICUBBOSA-N 0 0 455.510 4.537 50 30 biogenic JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000009354036 525518253 /nfs/dbraw/zinc/51/82/53/525518253.db2.gz XRPRVURCXYCOIB-NSYGIPOTSA-N 0 0 484.508 4.739 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009424610 525518939 /nfs/dbraw/zinc/51/89/39/525518939.db2.gz SXWZOGJVSVTMGH-IQMFZBJNSA-N 0 0 460.917 4.837 50 30 JJEARN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)Nc1cccc(C)c1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036164204 525580784 /nfs/dbraw/zinc/58/07/84/525580784.db2.gz QNSBRUGMORJFCV-HHHXNRCGSA-N 0 0 484.581 4.856 50 30 JJEARN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)Nc1ccc(C)cc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036164197 525581860 /nfs/dbraw/zinc/58/18/60/525581860.db2.gz VHCWDSAKQFSDES-HHHXNRCGSA-N 0 0 484.581 4.856 50 30 JJEARN COc1ccc2cc(C(=O)/C=C/c3cc(Br)c(OCC(=O)N(C)C)c(OC)c3)ccc2c1 ZINC000013135432 525621172 /nfs/dbraw/zinc/62/11/72/525621172.db2.gz KMJTYIQVEUNJKS-BJMVGYQFSA-N 0 0 498.373 4.983 50 30 JJEARN Cc1c(C(=O)ONC(=N)c2cccc(C(F)(F)F)c2)sc2nc(-c3ccc(Cl)cc3)nn12 ZINC000012369839 525667039 /nfs/dbraw/zinc/66/70/39/525667039.db2.gz WHWZLUBKOFHDGW-UHFFFAOYSA-N 0 0 479.871 4.916 50 30 JJEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCC(Cc5ccccc5)CC4)CC3)c2c1 ZINC000035457451 525681259 /nfs/dbraw/zinc/68/12/59/525681259.db2.gz YIDXRLJKPNYDBC-UHFFFAOYSA-N 0 0 468.601 4.813 50 30 JJEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3cccnc3)nc2c(C)c1 ZINC000009245655 525698450 /nfs/dbraw/zinc/69/84/50/525698450.db2.gz GQPYQSMKLQLESL-HSZRJFAPSA-N 0 0 499.548 4.862 50 30 JJEARN Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1 ZINC000014358081 525779548 /nfs/dbraw/zinc/77/95/48/525779548.db2.gz VFJBZBZTWFSMDK-UHFFFAOYSA-N 0 0 469.563 4.884 50 30 JJEARN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)c1 ZINC000009236781 525783198 /nfs/dbraw/zinc/78/31/98/525783198.db2.gz JWCOGVHLAAXCKM-NRFANRHFSA-N 0 0 479.330 4.631 50 30 JJEARN Cc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)s1 ZINC000036007464 525789854 /nfs/dbraw/zinc/78/98/54/525789854.db2.gz ZDUZBXYOAWGGAR-WOGXIUBCSA-N 0 0 453.560 4.733 50 30 JJEARN COc1cccc(C(=O)N2CCN(c3oc(-c4ccc(COc5cccc(C)c5)o4)nc3C#N)CC2)c1 ZINC000033011622 525803279 /nfs/dbraw/zinc/80/32/79/525803279.db2.gz DRFNGJZMUYHPPY-UHFFFAOYSA-N 0 0 498.539 4.665 50 30 JJEARN Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000035982455 525838962 /nfs/dbraw/zinc/83/89/62/525838962.db2.gz RWCQPMYNZSGSHF-UHFFFAOYSA-N 0 0 499.596 4.571 50 30 JJEARN Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C3CC3)nc3sc4c(c3c2=O)CCCC4)cc1 ZINC000009508740 525899281 /nfs/dbraw/zinc/89/92/81/525899281.db2.gz PEROTEJBQLPIME-RUZDIDTESA-N 0 0 478.643 4.535 50 30 JJEARN Cc1ccc(/C=C/C2=Cc3c(C#N)c(NC(=O)CSc4nc(N)n[nH]4)sc3C(C)(C)C2)o1 ZINC000004195189 525953466 /nfs/dbraw/zinc/95/34/66/525953466.db2.gz TYXRBQCLSBITKN-FNORWQNLSA-N 0 0 466.592 4.730 50 30 JJEARN Cc1ccc(/N=C2\C(=O)Nc3ccc(C)c(Br)c32)cc1I ZINC000008826602 525971493 /nfs/dbraw/zinc/97/14/93/525971493.db2.gz VEEJCVZXSRAKME-UHFFFAOYSA-N 0 0 455.093 4.743 50 30 JJEARN C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)N(CCC#N)c1ccccc1 ZINC000009742960 526003376 /nfs/dbraw/zinc/00/33/76/526003376.db2.gz TUQGWEOMRWJBQF-GOSISDBHSA-N 0 0 472.545 4.952 50 30 JJEARN Cc1ccc(C(=O)N2CCS[C@@]23c2cc(F)ccc2N(Cc2cccc(C#N)c2)C3=O)cc1 ZINC000036167345 526121901 /nfs/dbraw/zinc/12/19/01/526121901.db2.gz NYHXYZKJQPLLIE-AREMUKBSSA-N 0 0 457.530 4.595 50 30 JJEARN COc1cccc(NC(=S)N/N=C2\C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)c1 ZINC000003041226 526206517 /nfs/dbraw/zinc/20/65/17/526206517.db2.gz OZQXSFYSTMJPCM-MEFGMAGPSA-N 0 0 468.941 4.725 50 30 JJEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Br)cc1 ZINC000009272953 526268316 /nfs/dbraw/zinc/26/83/16/526268316.db2.gz GGMBCJLEYIQFCH-MJGOQNOKSA-N 0 0 476.754 4.860 50 30 JJEARN O=C([O-])c1ccc(NC(=[NH+]CCc2ccccc2)N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000015782759 526372181 /nfs/dbraw/zinc/37/21/81/526372181.db2.gz SROIDPWFEHXKIN-UHFFFAOYSA-N 0 0 462.981 4.871 50 30 JJEARN O=C([O-])c1cccc(NC(=[NH+]CCc2ccccc2)N2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000015786617 526391153 /nfs/dbraw/zinc/39/11/53/526391153.db2.gz BADWCSIMROXYBN-UHFFFAOYSA-N 0 0 462.981 4.871 50 30 JJEARN N#CC1(NC(=O)CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)CCCCC1 ZINC000009127046 526437229 /nfs/dbraw/zinc/43/72/29/526437229.db2.gz LZIRVRNKJCOKAP-UHFFFAOYSA-N 0 0 486.523 4.783 50 30 JJEARN N#CCCN(C(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccc(F)cc1 ZINC000009820025 526451256 /nfs/dbraw/zinc/45/12/56/526451256.db2.gz FFCGJZRMIULRBU-UHFFFAOYSA-N 0 0 450.441 4.647 50 30 JJEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Cl)c1 ZINC000008662356 526639671 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C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2sc3c(c2c1=O)CCCC3 ZINC000000641548 553723925 /nfs/dbraw/zinc/72/39/25/553723925.db2.gz KOAJEGSWMKDUOM-UHFFFAOYSA-N 0 0 476.023 4.916 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000651915 553733184 /nfs/dbraw/zinc/73/31/84/553733184.db2.gz OAIKPLMYFBDBTD-OPAMFIHVSA-N 0 0 452.894 4.783 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000651964 553733215 /nfs/dbraw/zinc/73/32/15/553733215.db2.gz RMQYFQSWFITQQO-ZHRRBRCNSA-N 0 0 452.894 4.783 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Br ZINC000000659097 553738033 /nfs/dbraw/zinc/73/80/33/553738033.db2.gz UUQIBFQUDWRNPT-MWTRTKDXSA-N 0 0 482.374 4.992 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Br ZINC000000659102 553738039 /nfs/dbraw/zinc/73/80/39/553738039.db2.gz UUQIBFQUDWRNPT-HJPURHCSSA-N 0 0 482.374 4.992 50 30 JJEARN 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O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000000702951 553761763 /nfs/dbraw/zinc/76/17/63/553761763.db2.gz RITSMTDGEOOJLT-QFIPXVFZSA-N 0 0 461.905 4.951 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000000708046 553764546 /nfs/dbraw/zinc/76/45/46/553764546.db2.gz JETRVMCEHPSUHM-IBVKSMDESA-N 0 0 475.541 4.545 50 30 JJEARN C=CCn1c(=O)c2cc(-c3ccccc3)sc2nc1SCCN1C(=O)c2ccccc2C1=O ZINC000000710371 553766087 /nfs/dbraw/zinc/76/60/87/553766087.db2.gz ZXJNKAINZSBBMN-UHFFFAOYSA-N 0 0 473.579 4.699 50 30 JJEARN COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 ZINC000000714628 553768054 /nfs/dbraw/zinc/76/80/54/553768054.db2.gz UXULHXXEXXAALO-IBGZPJMESA-N 0 0 471.479 4.691 50 30 JJEARN CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 ZINC000000714640 553768069 /nfs/dbraw/zinc/76/80/69/553768069.db2.gz ODRRHHIIXLUBFJ-OAQYLSRUSA-N 0 0 452.576 4.737 50 30 JJEARN 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CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F ZINC000000863377 553803581 /nfs/dbraw/zinc/80/35/81/553803581.db2.gz VPPFTGBMPUJQLJ-NSYGIPOTSA-N 0 0 465.521 4.768 50 30 JJEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937289 553874741 /nfs/dbraw/zinc/87/47/41/553874741.db2.gz BEURPPRGFCZHQF-KZULUSFZSA-N 0 0 453.564 4.590 50 30 JJEARN COc1ccc(-c2c3c(nc(SCC(=O)Nc4ccc(OC)c(OC)c4)c2C#N)CCC3)cc1 ZINC000000968925 553887020 /nfs/dbraw/zinc/88/70/20/553887020.db2.gz YHVLOTCZWJPZKK-UHFFFAOYSA-N 0 0 475.570 4.866 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OCC)c2)cc1 ZINC000001019952 553900512 /nfs/dbraw/zinc/90/05/12/553900512.db2.gz OLMVDPLOBWJCDF-DEOSSOPVSA-N 0 0 458.514 4.658 50 30 JJEARN C=CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C ZINC000001058583 553902447 /nfs/dbraw/zinc/90/24/47/553902447.db2.gz YASYBPIZWWDIGZ-UHFFFAOYSA-N 0 0 469.998 4.646 50 30 JJEARN Cc1c(N2C(=O)C(=O)C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000001065074 553903691 /nfs/dbraw/zinc/90/36/91/553903691.db2.gz SRLVHZPFNHJSMB-VWLOTQADSA-N 0 0 479.536 4.576 50 30 JJEARN C#C[C@@](C)(CC)NC(=O)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Br ZINC000001073233 553904344 /nfs/dbraw/zinc/90/43/44/553904344.db2.gz GYXMUIFHQHNZMU-KRWDZBQOSA-N 0 0 471.302 4.771 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1coc2ccccc2c1=O ZINC000001077194 553904619 /nfs/dbraw/zinc/90/46/19/553904619.db2.gz UUZBQRVBMPCNQV-MYYSRTQBSA-N 0 0 475.928 4.981 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000001077678 553904996 /nfs/dbraw/zinc/90/49/96/553904996.db2.gz SNASITJJMNGRAI-WNSKOXEYSA-N 0 0 451.906 4.603 50 30 JJEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000001082689 553905901 /nfs/dbraw/zinc/90/59/01/553905901.db2.gz UACQMODEFJGMID-QHCPKHFHSA-N 0 0 482.533 4.803 50 30 JJEARN Cc1cc(/C=N/c2ccc(Br)c(Cl)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000001095489 553906551 /nfs/dbraw/zinc/90/65/51/553906551.db2.gz UUDYCGVLOORJOC-FOKLQQMPSA-N 0 0 466.788 4.908 50 30 JJEARN COc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)c1O ZINC000001096061 553906697 /nfs/dbraw/zinc/90/66/97/553906697.db2.gz YNWLCKZUYHIKFO-SRZZPIQSSA-N 0 0 470.161 4.513 50 30 JJEARN C=C(C)Cn1c(SCC(=O)N2CCCc3ccccc32)nc2sc3c(c2c1=O)CCC3 ZINC000001105533 553908486 /nfs/dbraw/zinc/90/84/86/553908486.db2.gz JEQAYBWMDNZBBM-UHFFFAOYSA-N 0 0 451.617 4.594 50 30 JJEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(Br)c1 ZINC000001117543 553910522 /nfs/dbraw/zinc/91/05/22/553910522.db2.gz LHAGFBNQHPIVOG-PKOBYXMFSA-N 0 0 476.754 4.860 50 30 JJEARN C=CCN1C(=S)N(c2ccc(OC)c(Cl)c2)C(=O)[C@@H]1CC(=O)Nc1cccc(Cl)c1 ZINC000001113660 553910540 /nfs/dbraw/zinc/91/05/40/553910540.db2.gz RBURMMWTPKTVLO-KRWDZBQOSA-N 0 0 464.374 4.519 50 30 JJEARN O=C(Oc1cccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1)c1cccc([N+](=O)[O-])c1 ZINC000001115829 553910562 /nfs/dbraw/zinc/91/05/62/553910562.db2.gz IPEYQNAHQZQCMF-UHFFFAOYSA-N 0 0 459.454 4.942 50 30 JJEARN CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000001120865 553911199 /nfs/dbraw/zinc/91/11/99/553911199.db2.gz IEHDMZUEIJHKGM-GMAHTHKFSA-N 0 0 468.981 4.944 50 30 JJEARN CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000001120869 553911216 /nfs/dbraw/zinc/91/12/16/553911216.db2.gz IEHDMZUEIJHKGM-JTHBVZDNSA-N 0 0 468.981 4.944 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(Br)c2)cc1 ZINC000001120803 553911295 /nfs/dbraw/zinc/91/12/95/553911295.db2.gz GPSYXOAQYPTXIZ-FQEVSTJZSA-N 0 0 468.303 4.829 50 30 JJEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000001121235 553911944 /nfs/dbraw/zinc/91/19/44/553911944.db2.gz SICYEMZHASYNKH-FQEVSTJZSA-N 0 0 496.313 4.607 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000001130215 553914535 /nfs/dbraw/zinc/91/45/35/553914535.db2.gz GKBSVRBDWJBDMC-YEJXKQKISA-N 0 0 457.910 4.572 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1coc2ccc(Cl)cc2c1=O ZINC000001132916 553914814 /nfs/dbraw/zinc/91/48/14/553914814.db2.gz KMTDEVMDSKKNKI-XMHCIUCPSA-N 0 0 465.889 4.574 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000001148987 553916339 /nfs/dbraw/zinc/91/63/39/553916339.db2.gz PUYATZHSSAFLMO-ODXCJYRJSA-N 0 0 459.951 4.650 50 30 JJEARN COC(=O)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1 ZINC000001155672 553918704 /nfs/dbraw/zinc/91/87/04/553918704.db2.gz OKYLQZPUNLMOLR-RXFWQSSRSA-N 0 0 489.568 4.795 50 30 JJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000001177497 553926698 /nfs/dbraw/zinc/92/66/98/553926698.db2.gz HOOCBXCNVIXCBM-NRFANRHFSA-N 0 0 463.331 4.931 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000001201457 553931405 /nfs/dbraw/zinc/93/14/05/553931405.db2.gz NMXFUWVLTJIUJF-VOIUYBSRSA-N 0 0 467.949 4.892 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br ZINC000001202196 553931934 /nfs/dbraw/zinc/93/19/34/553931934.db2.gz QLSWEQYHXPYDSJ-OPAMFIHVSA-N 0 0 452.348 4.984 50 30 JJEARN C=CCn1c(SCCC(=O)NCc2ccc(OC(C)C)cc2)nc2sc3c(c2c1=O)CCC3 ZINC000001276431 553939835 /nfs/dbraw/zinc/93/98/35/553939835.db2.gz LZWVSEBBMWPBGF-UHFFFAOYSA-N 0 0 483.659 4.719 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000001413298 553967599 /nfs/dbraw/zinc/96/75/99/553967599.db2.gz LSSMGACONQOZBY-AREMUKBSSA-N 0 0 487.552 4.842 50 30 JJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2)cc1OC ZINC000001413316 553967632 /nfs/dbraw/zinc/96/76/32/553967632.db2.gz KDVFMGKIVOKDIZ-XMMPIXPASA-N 0 0 461.489 4.664 50 30 JJEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001413456 553967956 /nfs/dbraw/zinc/96/79/56/553967956.db2.gz FOJQGCCYMZVNCF-VWLOTQADSA-N 0 0 498.510 4.915 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(O)cc1)c1ccc(F)cc1 ZINC000001414763 553969155 /nfs/dbraw/zinc/96/91/55/553969155.db2.gz FMSHHLAVEISHGW-DEOSSOPVSA-N 0 0 456.473 4.834 50 30 JJEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O ZINC000001456560 553974484 /nfs/dbraw/zinc/97/44/84/553974484.db2.gz KGCPYAORQSQENU-QMHKHESXSA-N 0 0 453.560 4.776 50 30 JJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1cccc(C)c1)C[C@H](C(C)C)OC3 ZINC000001831009 553993286 /nfs/dbraw/zinc/99/32/86/553993286.db2.gz RQMNHJUZNIKSNP-QGZVFWFLSA-N 0 0 452.605 4.779 50 30 JJEARN CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000001898469 554001956 /nfs/dbraw/zinc/00/19/56/554001956.db2.gz QURRFWCDPULIEP-JOCHJYFZSA-N 0 0 484.559 4.710 50 30 JJEARN CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000001898468 554002014 /nfs/dbraw/zinc/00/20/14/554002014.db2.gz QURRFWCDPULIEP-QFIPXVFZSA-N 0 0 484.559 4.710 50 30 JJEARN N#Cc1c(NC(=S)N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000002067293 554020750 /nfs/dbraw/zinc/02/07/50/554020750.db2.gz JXTKOXYHZRWOLU-OAHLLOKOSA-N 0 0 477.826 4.504 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C(F)(F)F ZINC000002069350 554021643 /nfs/dbraw/zinc/02/16/43/554021643.db2.gz ZBFWFPPBVOZHQU-FQEVSTJZSA-N 0 0 451.485 4.889 50 30 JJEARN N#Cc1c(N[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000002071610 554022431 /nfs/dbraw/zinc/02/24/31/554022431.db2.gz XLTVRMNHBCTBAU-KRWDZBQOSA-N 0 0 473.769 4.945 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCC)c(OC)c1)N(C(C)=O)c1ccccc1-2 ZINC000002113923 554052224 /nfs/dbraw/zinc/05/22/24/554052224.db2.gz TXDHEZSMGNAMFC-HSZRJFAPSA-N 0 0 464.547 4.668 50 30 JJEARN CCCCCCCN1CC(=O)N2[C@H](c3cccc(OC)c3OC)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002152357 554070467 /nfs/dbraw/zinc/07/04/67/554070467.db2.gz OWGRGYBQXUPGQQ-WNCULLNHSA-N 0 0 489.616 4.840 50 30 biogenic JJEARN COC(=O)c1ccc(Cl)cc1N(CCCC#N)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000002153600 554071386 /nfs/dbraw/zinc/07/13/86/554071386.db2.gz IJFMHZVYTJPPIM-UHFFFAOYSA-N 0 0 460.861 4.644 50 30 JJEARN COc1cc(/C=C2\Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2=O)cc(OC)c1OC ZINC000002155638 554072291 /nfs/dbraw/zinc/07/22/91/554072291.db2.gz GLEQQINEHVYLEH-IKVHAALSSA-N 0 0 458.466 4.947 50 30 biogenic JJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 ZINC000002190473 554085542 /nfs/dbraw/zinc/08/55/42/554085542.db2.gz YHNNTIVDJDWKJA-XMMPIXPASA-N 0 0 481.932 4.659 50 30 JJEARN CCCCCCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc21 ZINC000002193306 554088307 /nfs/dbraw/zinc/08/83/07/554088307.db2.gz OTMCFISVELQQOQ-UHFFFAOYSA-N 0 0 459.550 4.644 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1cccnc1 ZINC000002207833 554093525 /nfs/dbraw/zinc/09/35/25/554093525.db2.gz FYAUIHQLTFDZBO-UHFFFAOYSA-N 0 0 457.559 4.836 50 30 JJEARN CCOc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cc(C)ccc3C)c3nc4ccccc4nc32)cc1 ZINC000002219968 554100311 /nfs/dbraw/zinc/10/03/11/554100311.db2.gz OHIITBKWWKSFHI-MUFRIFMGSA-N 0 0 499.596 4.897 50 30 JJEARN COc1ccc([C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000002240229 554109490 /nfs/dbraw/zinc/10/94/90/554109490.db2.gz BZMRVPKEYHATHJ-HSZRJFAPSA-N 0 0 453.521 4.760 50 30 JJEARN COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 ZINC000002253822 554117197 /nfs/dbraw/zinc/11/71/97/554117197.db2.gz YPPYLXDTYVPKCG-WCMJOSRZSA-N 0 0 498.974 4.683 50 30 JJEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccncc4)n3)sc2C1 ZINC000002264873 554124449 /nfs/dbraw/zinc/12/44/49/554124449.db2.gz RNEWNLGZYVMKDT-AWEZNQCLSA-N 0 0 452.609 4.682 50 30 JJEARN C=CCOc1c(Br)cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1OC ZINC000002310578 554143483 /nfs/dbraw/zinc/14/34/83/554143483.db2.gz UNRVYSMUTVHBGR-BHGWPJFGSA-N 0 0 474.380 4.555 50 30 JJEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(OC)cc1)C[C@@H](C(C)C)OC3 ZINC000002314340 554144691 /nfs/dbraw/zinc/14/46/91/554144691.db2.gz JRCRHFMSSOWZGV-SFHVURJKSA-N 0 0 482.631 4.869 50 30 JJEARN Cc1ccc(NC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)cc1C ZINC000002320463 554147362 /nfs/dbraw/zinc/14/73/62/554147362.db2.gz MSPIXVCUKHJRFX-DEOSSOPVSA-N 0 0 494.574 4.958 50 30 JJEARN COc1ccccc1/C=N/n1c(N)c(C(=O)Nc2cc(C)ccc2C)c2nc3ccccc3nc21 ZINC000002373560 554171908 /nfs/dbraw/zinc/17/19/08/554171908.db2.gz BCFCHNHHPRLBKU-WKULSOCRSA-N 0 0 464.529 4.927 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1cccs1)(C(F)(F)F)C(=O)N2C1CCCCC1 ZINC000002383306 554176482 /nfs/dbraw/zinc/17/64/82/554176482.db2.gz MLQBBUBDWCVROD-NRFANRHFSA-N 0 0 454.514 4.597 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2c1ccc(F)cc1 ZINC000002389392 554179107 /nfs/dbraw/zinc/17/91/07/554179107.db2.gz HUYYZIQXTAYAQZ-HSZRJFAPSA-N 0 0 478.417 4.686 50 30 JJEARN Cc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000002394202 554181093 /nfs/dbraw/zinc/18/10/93/554181093.db2.gz HTVWPRNLEYURLZ-SANMLTNESA-N 0 0 484.518 4.754 50 30 JJEARN CC[C@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 ZINC000002394760 554181670 /nfs/dbraw/zinc/18/16/70/554181670.db2.gz PLPPYIJHFCBASS-UGKGYDQZSA-N 0 0 471.605 4.770 50 30 JJEARN CC[C@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 ZINC000002394762 554181704 /nfs/dbraw/zinc/18/17/04/554181704.db2.gz PLPPYIJHFCBASS-SIKLNZKXSA-N 0 0 471.605 4.770 50 30 JJEARN COc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)cc3)c3nc4ccccc4nc32)cc1OC ZINC000002397699 554183922 /nfs/dbraw/zinc/18/39/22/554183922.db2.gz KRNBBSHTNSKTDV-WKULSOCRSA-N 0 0 480.528 4.627 50 30 JJEARN COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc32)cc1 ZINC000002399887 554185274 /nfs/dbraw/zinc/18/52/74/554185274.db2.gz PQUDTNISFVFCKW-MZJWZYIUSA-N 0 0 491.960 4.544 50 30 JJEARN COc1ccc([C@@H]2c3c4nc(-c5ccco5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002400463 554185483 /nfs/dbraw/zinc/18/54/83/554185483.db2.gz OKKQHQVFILNXBK-FQEVSTJZSA-N 0 0 472.501 4.569 50 30 JJEARN COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(C3CCCCCC3)C3=C2C(=O)CC(C)(C)C3)c1 ZINC000002401979 554186379 /nfs/dbraw/zinc/18/63/79/554186379.db2.gz KUOWGQIMSKUEKY-VWLOTQADSA-N 0 0 492.538 4.934 50 30 JJEARN COc1ccc([C@H]2c3c4nc(Cc5ccccc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002405124 554187993 /nfs/dbraw/zinc/18/79/93/554187993.db2.gz QWFBUXILXKHPCB-XMMPIXPASA-N 0 0 496.567 4.900 50 30 JJEARN N#Cc1nc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)oc1N1CCC(Cc2ccccc2)CC1 ZINC000002411574 554192288 /nfs/dbraw/zinc/19/22/88/554192288.db2.gz YMDXPBNLRZNHIO-KGENOOAVSA-N 0 0 490.610 5.000 50 30 JJEARN Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc32)c1 ZINC000002414448 554193935 /nfs/dbraw/zinc/19/39/35/554193935.db2.gz UKRMMYQNBLEVLS-MZJWZYIUSA-N 0 0 475.961 4.844 50 30 JJEARN Nc1c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc2n1/N=C/c1ccccn1 ZINC000002416339 554195153 /nfs/dbraw/zinc/19/51/53/554195153.db2.gz KDTSZPBIMOBVFM-KKMKTNMSSA-N 0 0 497.367 4.584 50 30 JJEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1 ZINC000002431469 554205204 /nfs/dbraw/zinc/20/52/04/554205204.db2.gz NQJBOOAAONGLGS-NRFANRHFSA-N 0 0 459.527 4.830 50 30 JJEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1 ZINC000002431472 554205272 /nfs/dbraw/zinc/20/52/72/554205272.db2.gz NQJBOOAAONGLGS-OAQYLSRUSA-N 0 0 459.527 4.830 50 30 JJEARN COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 ZINC000002438102 554208369 /nfs/dbraw/zinc/20/83/69/554208369.db2.gz WGJNGMOWNQCZDA-IPPBACCNSA-N 0 0 498.930 4.741 50 30 JJEARN COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4nc32)c1 ZINC000002439328 554209049 /nfs/dbraw/zinc/20/90/49/554209049.db2.gz LOJYPSMBECGARH-MZJWZYIUSA-N 0 0 491.960 4.544 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccc(OC)cc1 ZINC000002443381 554211127 /nfs/dbraw/zinc/21/11/27/554211127.db2.gz XWACMPXEUCUAPO-UHFFFAOYSA-N 0 0 473.396 4.941 50 30 JJEARN COc1cc(OC)cc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1 ZINC000002462938 554223878 /nfs/dbraw/zinc/22/38/78/554223878.db2.gz URJWJFDCZIKQNF-OYUWMTPXSA-N 0 0 461.521 4.988 50 30 JJEARN C=CCOc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1OCC ZINC000002502534 554229930 /nfs/dbraw/zinc/22/99/30/554229930.db2.gz FLDMGNMXVUDOJW-VWLOTQADSA-N 0 0 450.560 4.965 50 30 JJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)NC4CCCCC4)c3)sc2C1 ZINC000002503837 554230310 /nfs/dbraw/zinc/23/03/10/554230310.db2.gz BKEHKGDLDDQODJ-OAHLLOKOSA-N 0 0 457.621 4.608 50 30 JJEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000002529597 554232967 /nfs/dbraw/zinc/23/29/67/554232967.db2.gz RXVVUNFRPMKGKC-AFUMVMLFSA-N 0 0 493.368 4.924 50 30 JJEARN O=C(Oc1ccc(Br)cc1/C=N/NC(=S)NC1CCCCC1)c1ccccc1 ZINC000002542992 554234500 /nfs/dbraw/zinc/23/45/00/554234500.db2.gz JKLLOOOUPNHAAR-OEAKJJBVSA-N 0 0 460.397 4.799 50 30 JJEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 ZINC000002618047 554242579 /nfs/dbraw/zinc/24/25/79/554242579.db2.gz OGXSFUFJSWWJKL-JOCHJYFZSA-N 0 0 474.508 4.551 50 30 JJEARN C=CCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nc2scc(-c3ccccc3)c2c1=O ZINC000002618414 554242771 /nfs/dbraw/zinc/24/27/71/554242771.db2.gz WBTVDEQOCXMAMF-UHFFFAOYSA-N 0 0 497.667 4.854 50 30 JJEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 ZINC000002618939 554243705 /nfs/dbraw/zinc/24/37/05/554243705.db2.gz BGTNFDRSJBRQSL-HSZRJFAPSA-N 0 0 453.999 4.793 50 30 JJEARN Cc1nn(CSc2nnc(C)n2/N=C/c2ccc(Cc3ccccc3)s2)c(C)c1[N+](=O)[O-] ZINC000002733164 554317472 /nfs/dbraw/zinc/31/74/72/554317472.db2.gz BCQSECCKGMZZMA-WSDLNYQXSA-N 0 0 467.580 4.592 50 30 JJEARN COc1cccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000002739244 554320796 /nfs/dbraw/zinc/32/07/96/554320796.db2.gz MKPQCVPMNSVBIL-VWLOTQADSA-N 0 0 461.558 4.921 50 30 JJEARN CC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002751083 554326151 /nfs/dbraw/zinc/32/61/51/554326151.db2.gz COFWOWQNTFKPFW-KRWDZBQOSA-N 0 0 462.604 4.838 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000002758116 554329625 /nfs/dbraw/zinc/32/96/25/554329625.db2.gz OCWMODJBAPYMBD-IDISGSTGSA-N 0 0 489.568 4.935 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F ZINC000002758126 554329846 /nfs/dbraw/zinc/32/98/46/554329846.db2.gz GZOHCOOEEXPHIM-AFMDSPMNSA-N 0 0 479.548 4.776 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(Cl)cc1 ZINC000002758755 554330317 /nfs/dbraw/zinc/33/03/17/554330317.db2.gz QUAJNIPFRKGSPX-CJAUYULYSA-N 0 0 481.976 4.900 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000002772020 554337122 /nfs/dbraw/zinc/33/71/22/554337122.db2.gz WTSQUMRNGPNCGH-AVRWGWEMSA-N 0 0 497.613 4.794 50 30 JJEARN COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000002775781 554339218 /nfs/dbraw/zinc/33/92/18/554339218.db2.gz JZTJBUKECMNUDK-VWLOTQADSA-N 0 0 477.557 4.627 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000002776206 554339475 /nfs/dbraw/zinc/33/94/75/554339475.db2.gz IRCOOKZKVZAVDN-GKVSMKOHSA-N 0 0 495.959 4.620 50 30 JJEARN O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1cnn2c1nc(C1CC1)cc2C(F)F ZINC000002780805 554341738 /nfs/dbraw/zinc/34/17/38/554341738.db2.gz IYRPTKOLAMGOLL-UHFFFAOYSA-N 0 0 498.362 4.737 50 30 JJEARN C=CCOc1cc(Br)c(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC ZINC000002785286 554343819 /nfs/dbraw/zinc/34/38/19/554343819.db2.gz BFFMQHSFFRGCNG-MFOYZWKCSA-N 0 0 477.742 4.769 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1 ZINC000002788637 554345455 /nfs/dbraw/zinc/34/54/55/554345455.db2.gz NMVWMVXAUXIVCO-CLOONOSVSA-N 0 0 481.976 4.987 50 30 JJEARN Cn1ncc(/N=C/c2ccc(COc3ccc(F)cc3Cl)o2)c1C(=O)NCc1ccco1 ZINC000002798487 554351599 /nfs/dbraw/zinc/35/15/99/554351599.db2.gz BNUWOFRMGJBCBE-OPEKNORGSA-N 0 0 456.861 4.658 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000002859398 554386156 /nfs/dbraw/zinc/38/61/56/554386156.db2.gz RAWFIHYNFVYSNN-UHFFFAOYSA-N 0 0 492.330 4.672 50 30 JJEARN Cc1ccc(N2C(=O)[C@](NC(=O)C(C)(C)C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C ZINC000002863654 554390279 /nfs/dbraw/zinc/39/02/79/554390279.db2.gz NKGSFAVEFOXTRN-QHCPKHFHSA-N 0 0 450.501 4.757 50 30 JJEARN Cc1ccc(N2C(=O)[C@](NC(=O)CC(C)C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C ZINC000002869334 554394758 /nfs/dbraw/zinc/39/47/58/554394758.db2.gz IHJNZVJPWGXDRI-QHCPKHFHSA-N 0 0 450.501 4.757 50 30 JJEARN C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1nc2ccccc2s1 ZINC000002880889 554402572 /nfs/dbraw/zinc/40/25/72/554402572.db2.gz KYRQTZRHXGWLGM-UHFFFAOYSA-N 0 0 492.630 4.603 50 30 JJEARN N#Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(F)c1 ZINC000002881317 554403208 /nfs/dbraw/zinc/40/32/08/554403208.db2.gz OKUYPNHDDRRKNN-UHFFFAOYSA-N 0 0 462.912 4.565 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2scc(-c3ccco3)c2c1=O ZINC000002889294 554407884 /nfs/dbraw/zinc/40/78/84/554407884.db2.gz UNMIBJJRTBVAER-UHFFFAOYSA-N 0 0 483.615 4.944 50 30 JJEARN Cc1ccc(S(=O)(=O)Oc2ccccc2C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1 ZINC000002997519 554422067 /nfs/dbraw/zinc/42/20/67/554422067.db2.gz HZJGTNZQHGRQMQ-UHFFFAOYSA-N 0 0 477.582 4.806 50 30 JJEARN Cc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2)cc1 ZINC000002998765 554422155 /nfs/dbraw/zinc/42/21/55/554422155.db2.gz OUCVEUANCVBJLO-UHFFFAOYSA-N 0 0 464.539 4.891 50 30 JJEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000004125961 554475690 /nfs/dbraw/zinc/47/56/90/554475690.db2.gz RNSFJGIICSOUPX-HXUWFJFHSA-N 0 0 467.294 4.762 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000005919133 554496148 /nfs/dbraw/zinc/49/61/48/554496148.db2.gz JWALSCPBEQACEK-RUZDIDTESA-N 0 0 488.540 4.666 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000005919169 554496173 /nfs/dbraw/zinc/49/61/73/554496173.db2.gz JWALSCPBEQACEK-VWLOTQADSA-N 0 0 488.540 4.666 50 30 JJEARN COCc1cc(C)nc(SCC(=O)Nc2ccc(I)cc2C(C)C)c1C#N ZINC000006428968 554535904 /nfs/dbraw/zinc/53/59/04/554535904.db2.gz WBRMYVLQVXFPKQ-UHFFFAOYSA-N 0 0 495.386 4.867 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C ZINC000006444563 554538630 /nfs/dbraw/zinc/53/86/30/554538630.db2.gz KVPANABJWPJIIT-DCFHFQCYSA-N 0 0 491.584 4.563 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000006444683 554538946 /nfs/dbraw/zinc/53/89/46/554538946.db2.gz UPQNUZINAFLJOH-FQEVSTJZSA-N 0 0 463.559 4.936 50 30 JJEARN C=CCOc1c(Cl)cc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1OC ZINC000006489631 554546141 /nfs/dbraw/zinc/54/61/41/554546141.db2.gz ZFEPEGFVCNAHKF-RGEXLXHISA-N 0 0 499.972 4.775 50 30 JJEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)cc1 ZINC000008383820 554567110 /nfs/dbraw/zinc/56/71/10/554567110.db2.gz IQIVOFCJOCPMBC-BVZFJXPGSA-N 0 0 479.573 4.804 50 30 JJEARN C#CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC ZINC000008400545 554575790 /nfs/dbraw/zinc/57/57/90/554575790.db2.gz DYGMHQIOPVOCKJ-JUPUPRTNSA-N 0 0 456.951 4.611 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000008439704 554590793 /nfs/dbraw/zinc/59/07/93/554590793.db2.gz ONEFJMBIHQKOJU-MWTRTKDXSA-N 0 0 453.560 4.777 50 30 JJEARN CC(C)c1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(I)cc2)cc1 ZINC000008443073 554592690 /nfs/dbraw/zinc/59/26/90/554592690.db2.gz BLPTYOYMFDAKKI-SSDVNMTOSA-N 0 0 499.316 4.930 50 30 JJEARN COc1ccc(-n2c(C)cc(CN=Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)c2C)cc1 ZINC000008444973 554594379 /nfs/dbraw/zinc/59/43/79/554594379.db2.gz AOHGQEXCVJMLFI-TURZUDJPSA-N 0 0 488.640 4.714 50 30 JJEARN CCOC1(OCC)[C@@H](/C=C\c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC ZINC000008445519 554594817 /nfs/dbraw/zinc/59/48/17/554594817.db2.gz MGSIIHRFMAUAKD-YERCQXIVSA-N 0 0 499.629 4.604 50 30 JJEARN COc1cc(OC)cc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1 ZINC000008448671 554595796 /nfs/dbraw/zinc/59/57/96/554595796.db2.gz URJWJFDCZIKQNF-PFBJBMPXSA-N 0 0 461.521 4.988 50 30 JJEARN COC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)C(=O)N2C)cc1 ZINC000008452666 554598360 /nfs/dbraw/zinc/59/83/60/554598360.db2.gz YWQPYFFLFNMLIT-DXNZBDRBSA-N 0 0 476.510 4.754 50 30 JJEARN COc1ccccc1NC(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1 ZINC000008739439 554641225 /nfs/dbraw/zinc/64/12/25/554641225.db2.gz RPCGBSQUDVAUIU-WOLPYFHWSA-N 0 0 489.553 4.584 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000008743928 554646977 /nfs/dbraw/zinc/64/69/77/554646977.db2.gz GPNBRRHXJWFCIH-HXUWFJFHSA-N 0 0 492.553 4.728 50 30 JJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008744263 554647489 /nfs/dbraw/zinc/64/74/89/554647489.db2.gz UCYASEUULOEOPI-VWLOTQADSA-N 0 0 470.525 4.755 50 30 JJEARN CCC(=C(O)NC(=Nc1nc(C)cc(C)n1)NCCc1c[nH]c2cc(OC)ccc12)c1ccccc1 ZINC000008758383 554660212 /nfs/dbraw/zinc/66/02/12/554660212.db2.gz WELXLVQYVVGYTG-HSZRJFAPSA-N 0 0 484.604 4.904 50 30 JJEARN COc1ccc2c(CCNC(=NC(=O)c3ccccc3Cl)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000008758425 554660241 /nfs/dbraw/zinc/66/02/41/554660241.db2.gz SMZJXOWGGDOVPG-UHFFFAOYSA-N 0 0 476.968 4.677 50 30 JJEARN COc1ccc(NC(=O)[C@H]2CCCCN2/N=C/c2ccc(OC)c(OCC(C)C)c2)cc1OC ZINC000008781079 554677952 /nfs/dbraw/zinc/67/79/52/554677952.db2.gz QHEURAUOTOZFGS-BOOTZKDASA-N 0 0 469.582 4.574 50 30 JJEARN C=CCNC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c5ccccc5[nH]c4[C@H](c4ccc(C)cc4)N3C2=O)cc1 ZINC000008790198 554683311 /nfs/dbraw/zinc/68/33/11/554683311.db2.gz BWGHTRXGICQAAR-BDYUSTAISA-N 0 0 490.563 4.875 50 30 biogenic JJEARN Cc1c(S(=O)(=O)CCNC(=O)Nc2ccccc2C#N)c2ccccc2n1Cc1ccc(F)cc1 ZINC000008808605 554687947 /nfs/dbraw/zinc/68/79/47/554687947.db2.gz QFYCTFIOOMBGPN-UHFFFAOYSA-N 0 0 490.560 4.604 50 30 JJEARN CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1 ZINC000008809755 554688890 /nfs/dbraw/zinc/68/88/90/554688890.db2.gz GUARJNYWNGVWCU-NRFANRHFSA-N 0 0 479.558 4.661 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000008818422 554702361 /nfs/dbraw/zinc/70/23/61/554702361.db2.gz VXAHOPDYLUGBBC-JOCHJYFZSA-N 0 0 493.903 4.820 50 30 JJEARN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008837124 554737600 /nfs/dbraw/zinc/73/76/00/554737600.db2.gz SNHGLXVKNIJBFI-HSZRJFAPSA-N 0 0 479.964 4.992 50 30 JJEARN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC ZINC000008837530 554738667 /nfs/dbraw/zinc/73/86/67/554738667.db2.gz PWRLEFJARBLNFL-IBGZPJMESA-N 0 0 468.506 4.699 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000008838218 554739608 /nfs/dbraw/zinc/73/96/08/554739608.db2.gz MZLQUGCERZMCPR-FQEVSTJZSA-N 0 0 492.553 4.728 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008857778 554754377 /nfs/dbraw/zinc/75/43/77/554754377.db2.gz QQGBVLZPJJAITQ-HSZRJFAPSA-N 0 0 477.948 4.770 50 30 JJEARN Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)o1 ZINC000008872017 554768083 /nfs/dbraw/zinc/76/80/83/554768083.db2.gz YQASAUIGGXCBRM-YZSQISJMSA-N 0 0 490.568 4.775 50 30 JJEARN C[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)NC1(C#N)CCCCC1 ZINC000008898247 554788681 /nfs/dbraw/zinc/78/86/81/554788681.db2.gz OQODTRRDZQFAIK-SFHVURJKSA-N 0 0 489.601 4.545 50 30 JJEARN CC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@@]21C)OCCO5 ZINC000008918111 554814220 /nfs/dbraw/zinc/81/42/20/554814220.db2.gz RIJGHAHZKTWZNK-LLYHLBQQSA-N 0 0 491.672 4.775 50 30 biogenic JJEARN CC1(C)SC(=S)N(/N=C/c2ccccc2O)[C@H]1N(O)C(=O)Nc1ccc(Cl)cc1 ZINC000008951435 554834440 /nfs/dbraw/zinc/83/44/40/554834440.db2.gz MTZXKUFKUGXGGR-XYHOIZSOSA-N 0 0 450.973 4.741 50 30 JJEARN CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O ZINC000008991353 554852606 /nfs/dbraw/zinc/85/26/06/554852606.db2.gz WWWVECUGJMYNHW-OCKHKDLRSA-N 0 0 474.307 4.772 50 30 JJEARN N#Cc1ccc(-c2csc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1 ZINC000009223083 554993122 /nfs/dbraw/zinc/99/31/22/554993122.db2.gz NWPFFIYHGDZUGZ-UHFFFAOYSA-N 0 0 494.642 4.818 50 30 JJEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)/C=C/c1ccc(Cl)cc1 ZINC000009345653 555111894 /nfs/dbraw/zinc/11/18/94/555111894.db2.gz MXGVRIIMXRTDRS-ASQUNOCGSA-N 0 0 471.948 4.505 50 30 JJEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)c1C#N ZINC000009388122 555149616 /nfs/dbraw/zinc/14/96/16/555149616.db2.gz PZYWRBLJEPLWOC-UHFFFAOYSA-N 0 0 467.658 4.535 50 30 JJEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2cccs2)nnc1-c1ccoc1C ZINC000009412606 555179517 /nfs/dbraw/zinc/17/95/17/555179517.db2.gz QSWMNYDLLVCPPI-UHFFFAOYSA-N 0 0 480.619 4.997 50 30 JJEARN CN(C(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3)c1ccccc1 ZINC000009452755 555224551 /nfs/dbraw/zinc/22/45/51/555224551.db2.gz TXGFURGIIIZBDU-UHFFFAOYSA-N 0 0 498.612 4.951 50 30 JJEARN N#Cc1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c1)CCC2 ZINC000009464722 555237438 /nfs/dbraw/zinc/23/74/38/555237438.db2.gz XQTXKDFZCPCRNV-UHFFFAOYSA-N 0 0 498.029 4.761 50 30 JJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nncn2-c2cccc(Cl)c2)c1C#N ZINC000009478164 555259931 /nfs/dbraw/zinc/25/99/31/555259931.db2.gz MPFWJLQEWNWRJD-UHFFFAOYSA-N 0 0 476.993 4.990 50 30 JJEARN Cc1ccc(CN(Cc2ccc(C(=O)NO)cc2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000009490430 555265893 /nfs/dbraw/zinc/26/58/93/555265893.db2.gz HJZIGKBHGACVCZ-UHFFFAOYSA-N 0 0 466.603 4.803 50 30 JJEARN N#Cc1c(SCC(=O)c2cc3ccccc3oc2=O)nc2c(c1-c1ccc(O)cc1)CCC2 ZINC000009524057 555318837 /nfs/dbraw/zinc/31/88/37/555318837.db2.gz VJGLELBTFIREEA-UHFFFAOYSA-N 0 0 454.507 4.896 50 30 JJEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc(Cc3cccs3)n2C)c1C#N ZINC000009530633 555325428 /nfs/dbraw/zinc/32/54/28/555325428.db2.gz WGMOJMHKLIHKTL-UHFFFAOYSA-N 0 0 468.652 4.993 50 30 JJEARN C=CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3s2)c(C(=O)OCC)c1C ZINC000013141894 555340166 /nfs/dbraw/zinc/34/01/66/555340166.db2.gz UVRTTWAEQLXTMY-UHFFFAOYSA-N 0 0 476.601 4.917 50 30 JJEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1 ZINC000013148576 555349697 /nfs/dbraw/zinc/34/96/97/555349697.db2.gz GLFKHICUNASDQQ-HNNXBMFYSA-N 0 0 490.610 4.990 50 30 JJEARN COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C#N)cc1 ZINC000009644321 555357050 /nfs/dbraw/zinc/35/70/50/555357050.db2.gz QKWUVAQTBVWVCZ-UHFFFAOYSA-N 0 0 491.569 4.786 50 30 JJEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)c1C#N ZINC000013163345 555360952 /nfs/dbraw/zinc/36/09/52/555360952.db2.gz ATYXCMREPGKDCE-RLWLMLJZSA-N 0 0 474.630 4.803 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccncc1 ZINC000013164503 555365109 /nfs/dbraw/zinc/36/51/09/555365109.db2.gz QSPNYMKIPFTMKK-HNNXBMFYSA-N 0 0 464.620 4.847 50 30 JJEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccncc2)n1-c1ccc(CC)cc1 ZINC000009663469 555370966 /nfs/dbraw/zinc/37/09/66/555370966.db2.gz UILUECAMRHUQFF-UHFFFAOYSA-N 0 0 490.614 4.876 50 30 JJEARN O=C1N/C(=N/N=C/c2ccc(OC(F)F)cc2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000013306016 555375039 /nfs/dbraw/zinc/37/50/39/555375039.db2.gz ZLIHGVADYBTGQH-CJEGQJQSSA-N 0 0 457.474 4.767 50 30 JJEARN C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)s1 ZINC000009665297 555375932 /nfs/dbraw/zinc/37/59/32/555375932.db2.gz LGCVREFVKSTHKS-UHFFFAOYSA-N 0 0 495.051 4.543 50 30 JJEARN COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OC ZINC000009667924 555381328 /nfs/dbraw/zinc/38/13/28/555381328.db2.gz PGNIWBGUEUZIEI-CQSZACIVSA-N 0 0 457.621 4.915 50 30 JJEARN C=CCn1c(COc2ccccc2F)nnc1SCc1cc(=O)oc2cc(NC(C)=O)ccc12 ZINC000009612650 555446221 /nfs/dbraw/zinc/44/62/21/555446221.db2.gz HVMHZRLGYIPXBL-UHFFFAOYSA-N 0 0 480.521 4.539 50 30 JJEARN CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000009624660 555457222 /nfs/dbraw/zinc/45/72/22/555457222.db2.gz AJSWTSPMZUYHBQ-UHFFFAOYSA-N 0 0 457.621 4.704 50 30 JJEARN C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009726743 555460476 /nfs/dbraw/zinc/46/04/76/555460476.db2.gz DGFWQUDLQJBUMU-CQSZACIVSA-N 0 0 464.620 4.996 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013551089 555491778 /nfs/dbraw/zinc/49/17/78/555491778.db2.gz OITYAWKXVFSOJN-QHCPKHFHSA-N 0 0 482.533 4.553 50 30 JJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2C(F)(F)F)cc(OC)c1OC ZINC000013568618 555506851 /nfs/dbraw/zinc/50/68/51/555506851.db2.gz XUGONZBFCWQZJV-XJKSGUPXSA-N 0 0 475.463 4.736 50 30 JJEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)cc(OC)c1OC ZINC000013568677 555507102 /nfs/dbraw/zinc/50/71/02/555507102.db2.gz XEQPVGYXTFOUIC-YLJYHZDGSA-N 0 0 465.546 4.504 50 30 JJEARN COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000019848654 555510187 /nfs/dbraw/zinc/51/01/87/555510187.db2.gz WRSXQQLMCXEJHE-JOCHJYFZSA-N 0 0 453.922 4.766 50 30 JJEARN N#Cc1c(N)nc(SCC(=O)Nc2ccccc2C(F)(F)F)c(C#N)c1-c1cccs1 ZINC000019852362 555511475 /nfs/dbraw/zinc/51/14/75/555511475.db2.gz XYHUXHPPRCJRNO-UHFFFAOYSA-N 0 0 459.478 4.885 50 30 JJEARN O=C(C=Cc1cccs1)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1 ZINC000013574887 555513423 /nfs/dbraw/zinc/51/34/23/555513423.db2.gz KGGSWVILDMCZFR-CMDGGOBGSA-N 0 0 491.521 4.518 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Br)cc1 ZINC000019867107 555521345 /nfs/dbraw/zinc/52/13/45/555521345.db2.gz VRJAHTKDAAZNJA-HTAPYJJXSA-N 0 0 452.348 4.984 50 30 JJEARN COc1cc2c(cc1OC)C1=C[C@H](c3cc(C#N)n(C)c3C)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000013591376 555525873 /nfs/dbraw/zinc/52/58/73/555525873.db2.gz KHEVENMGOWMWMZ-OAQYLSRUSA-N 0 0 457.574 4.862 50 30 JJEARN CC(C)c1nc(N2CCN(CC(=O)NC(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1CCC2 ZINC000013607462 555531557 /nfs/dbraw/zinc/53/15/57/555531557.db2.gz XDJOFFZFIWEDEC-UHFFFAOYSA-N 0 0 493.655 4.593 50 30 JJEARN C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1[C@@H](C)Oc1ccccc1C ZINC000019895255 555532828 /nfs/dbraw/zinc/53/28/28/555532828.db2.gz GGWMXWOMWQDAKU-QGZVFWFLSA-N 0 0 456.999 4.974 50 30 JJEARN O[C@@]1(C(F)(F)F)CC(c2ccc(F)cc2)=NN1c1nc(-c2ccco2)cc(C(F)(F)F)n1 ZINC000013643057 555548417 /nfs/dbraw/zinc/54/84/17/555548417.db2.gz SOUWXTFXQYGLGT-QGZVFWFLSA-N 0 0 460.309 4.760 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000013804459 555622605 /nfs/dbraw/zinc/62/26/05/555622605.db2.gz DXWVHEIDLAAOAK-UHFFFAOYSA-N 0 0 464.591 4.946 50 30 JJEARN COc1ccc(CCN2C(=O)NC(C(F)(F)F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC ZINC000020069867 555626949 /nfs/dbraw/zinc/62/69/49/555626949.db2.gz VJTNWUPIWGJXHV-UHFFFAOYSA-N 0 0 494.432 4.778 50 30 JJEARN COc1ccc(Cl)cc1NC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N ZINC000020079699 555628875 /nfs/dbraw/zinc/62/88/75/555628875.db2.gz PXONKSGIXVGHEU-UHFFFAOYSA-N 0 0 455.952 4.528 50 30 JJEARN CCOc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000020092234 555631870 /nfs/dbraw/zinc/63/18/70/555631870.db2.gz HIFZMKYFAVOEAX-JOCHJYFZSA-N 0 0 477.546 4.899 50 30 JJEARN C=CCn1c(-c2ccc(OC(=O)c3ccccc3)cc2)cs/c1=N\S(=O)(=O)c1ccccc1 ZINC000013844001 555633006 /nfs/dbraw/zinc/63/30/06/555633006.db2.gz ANYYXBFCHWVCAT-QPLCGJKRSA-N 0 0 476.579 4.911 50 30 JJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(Br)s2)c1 ZINC000013882200 555640597 /nfs/dbraw/zinc/64/05/97/555640597.db2.gz DTJOWTLPXKZNIM-FQEVSTJZSA-N 0 0 458.381 4.821 50 30 JJEARN O=[N+]([O-])c1ccc(CN=Nc2nc(N(c3ccccc3)c3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000013893381 555641165 /nfs/dbraw/zinc/64/11/65/555641165.db2.gz JFYQWMZIMORRMX-ZXVVBBHZSA-N 0 0 496.531 4.532 50 30 JJEARN COc1ccccc1/N=C1/NC(=O)/C(=C\c2ccccc2OCC(=O)Nc2ccccc2)S1 ZINC000013914844 555646706 /nfs/dbraw/zinc/64/67/06/555646706.db2.gz GPDUBDIKYTYSFH-JCMHNJIXSA-N 0 0 459.527 4.604 50 30 JJEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1F ZINC000013945466 555657481 /nfs/dbraw/zinc/65/74/81/555657481.db2.gz KJZIBLNISBYOTB-UHFFFAOYSA-N 0 0 461.360 4.687 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC ZINC000020146438 555664793 /nfs/dbraw/zinc/66/47/93/555664793.db2.gz RWPXFNWGXPUSNN-BVZFJXPGSA-N 0 0 481.976 4.900 50 30 JJEARN COc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4)c(OC)c3)S2)cc1 ZINC000014008714 555669005 /nfs/dbraw/zinc/66/90/05/555669005.db2.gz BLPXNNQQQDLZPD-HZHRSRAPSA-N 0 0 489.553 4.613 50 30 JJEARN CC(C)c1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020171551 555681113 /nfs/dbraw/zinc/68/11/13/555681113.db2.gz CIJLTCLEGHMSKC-LKDZGMONSA-N 0 0 474.601 4.510 50 30 JJEARN CCCN(CCC)S(=O)(=O)c1ccc2c(c1)c(/C=N\NC(=S)Nc1c(C)cccc1C)cn2C ZINC000020183345 555690164 /nfs/dbraw/zinc/69/01/64/555690164.db2.gz OTLHOQJNVFAWMV-QQXSKIMKSA-N 0 0 499.706 4.926 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1OCC ZINC000020190284 555691543 /nfs/dbraw/zinc/69/15/43/555691543.db2.gz PFNMARUJAPZQDT-UHFFFAOYSA-N 0 0 451.577 4.870 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2ccccc2c1 ZINC000020190715 555691773 /nfs/dbraw/zinc/69/17/73/555691773.db2.gz FZFMJVMXSXMZIG-XTZPKPCCSA-N 0 0 493.625 4.749 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2ccccc2c1 ZINC000020190719 555691796 /nfs/dbraw/zinc/69/17/96/555691796.db2.gz FZFMJVMXSXMZIG-IGUJJWBZSA-N 0 0 493.625 4.749 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc2ccccc21 ZINC000020190862 555692044 /nfs/dbraw/zinc/69/20/44/555692044.db2.gz ZVYXALBLXASFEL-XTZPKPCCSA-N 0 0 493.625 4.749 50 30 JJEARN CCc1c(C)scc1C(=O)Nc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000020191681 555692646 /nfs/dbraw/zinc/69/26/46/555692646.db2.gz WYOPSQYNOJPTIY-AFUMVMLFSA-N 0 0 459.568 4.713 50 30 JJEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)CCC(=O)c2ccc3c(c2)CCC3)c1C#N ZINC000010418706 555706276 /nfs/dbraw/zinc/70/62/76/555706276.db2.gz WUDLVRFYWYXIJL-UHFFFAOYSA-N 0 0 461.562 4.725 50 30 JJEARN Cc1nc(Cc2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCCC3)o2)cs1 ZINC000014201410 555732835 /nfs/dbraw/zinc/73/28/35/555732835.db2.gz UZNMZLYSNXENHQ-UHFFFAOYSA-N 0 0 470.624 4.951 50 30 JJEARN CN(CCC#N)C(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@@]2=O ZINC000020242207 555738565 /nfs/dbraw/zinc/73/85/65/555738565.db2.gz UONGRBSAQBNDKK-MGBGTMOVSA-N 0 0 477.973 4.653 50 30 JJEARN Cc1cc(C)cc(-n2c(SCC(=O)N(CCC#N)Cc3ccco3)nc3ccccc3c2=O)c1 ZINC000014247923 555751543 /nfs/dbraw/zinc/75/15/43/555751543.db2.gz JTHYPYRGXGULOO-UHFFFAOYSA-N 0 0 472.570 4.630 50 30 JJEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nnc1-c1ccoc1C ZINC000020296030 555763818 /nfs/dbraw/zinc/76/38/18/555763818.db2.gz GDSVBNWWSGCVAN-ZDUSSCGKSA-N 0 0 453.593 4.821 50 30 JJEARN N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2c1CCCCC2 ZINC000011667571 555798176 /nfs/dbraw/zinc/79/81/76/555798176.db2.gz GEFHNDAGMJRYOR-UHFFFAOYSA-N 0 0 491.638 4.888 50 30 JJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)c1C#N ZINC000015029726 555864953 /nfs/dbraw/zinc/86/49/53/555864953.db2.gz NZTLIAAMWQYWSC-JOCHJYFZSA-N 0 0 462.619 4.706 50 30 JJEARN COc1cccc([C@@H](CN2CCN(C(=O)CCC3CCCC3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000022657441 555941126 /nfs/dbraw/zinc/94/11/26/555941126.db2.gz ACOHFLRDYIBVDS-MUUNZHRXSA-N 0 0 475.633 4.939 50 30 JJEARN N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1nonc1-n1cccc1 ZINC000012360572 555957515 /nfs/dbraw/zinc/95/75/15/555957515.db2.gz MVXJMCRNIVKXPJ-UHFFFAOYSA-N 0 0 476.465 4.605 50 30 JJEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1 ZINC000022942809 555993024 /nfs/dbraw/zinc/99/30/24/555993024.db2.gz WBIOFVDMLMCIOA-MJZYHYBZSA-N 0 0 450.586 4.751 50 30 JJEARN C=CCn1c(SCC(=O)N(C)Cc2ccc(N(C)C)cc2)nnc1-c1ccc(Cl)cc1 ZINC000012528544 555997228 /nfs/dbraw/zinc/99/72/28/555997228.db2.gz MVKGNKKYUUZOJO-UHFFFAOYSA-N 0 0 456.015 4.601 50 30 JJEARN CCOC(=O)N1CCc2c(C#N)c3nc4ccccc4n3c(-c3cc(OC)cc(OC)c3)c2C1 ZINC000012529709 555999690 /nfs/dbraw/zinc/99/96/90/555999690.db2.gz FOVWUOATPFDDNQ-UHFFFAOYSA-N 0 0 456.502 4.558 50 30 JJEARN C=CCn1c(Cc2csc(NC(=O)c3cc(C(C)C)nc4c3cnn4C(C)C)n2)n[nH]c1=S ZINC000023041871 556001428 /nfs/dbraw/zinc/00/14/28/556001428.db2.gz NVVCSNFQSYHWAQ-UHFFFAOYSA-N 0 0 482.639 4.875 50 30 JJEARN N#Cc1ccsc1NC(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1 ZINC000012537220 556010305 /nfs/dbraw/zinc/01/03/05/556010305.db2.gz VJFQZFFARZQMRV-UHFFFAOYSA-N 0 0 496.614 4.637 50 30 JJEARN C[C@H](c1ccccc1)n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O ZINC000012539678 556013041 /nfs/dbraw/zinc/01/30/41/556013041.db2.gz HVSSKEWILWVZQN-MRXNPFEDSA-N 0 0 485.525 4.516 50 30 JJEARN CCOc1cc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc(OCC)c1OCC ZINC000012546888 556023150 /nfs/dbraw/zinc/02/31/50/556023150.db2.gz NKHOTSVVKSIVTI-LFVJCYFKSA-N 0 0 467.562 4.920 50 30 JJEARN C[C@H]1CCCC[C@@H]1n1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1cccnc1 ZINC000012550036 556030688 /nfs/dbraw/zinc/03/06/88/556030688.db2.gz MSVFSALUSCSZGW-UWJYYQICSA-N 0 0 471.590 4.617 50 30 JJEARN CCOC(=O)CCCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@](C#N)(c1ccccc1)C2 ZINC000023325007 556041355 /nfs/dbraw/zinc/04/13/55/556041355.db2.gz RBZOYDPBWYEURZ-RUZDIDTESA-N 0 0 468.575 4.547 50 30 JJEARN COc1cccc([C@H](CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023427908 556054287 /nfs/dbraw/zinc/05/42/87/556054287.db2.gz LYZXHMRDJXFLLO-MHZLTWQESA-N 0 0 490.003 4.936 50 30 JJEARN O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCC(c2nc(-c3ccc(F)c(F)c3)no2)CC1 ZINC000023433968 556057248 /nfs/dbraw/zinc/05/72/48/556057248.db2.gz ZSOILPHUMICNLA-UHFFFAOYSA-N 0 0 459.321 4.730 50 30 JJEARN COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)c1cc(C2CC2)nc(SC)c1C#N ZINC000012576117 556075560 /nfs/dbraw/zinc/07/55/60/556075560.db2.gz KWFNVBCFXVNHON-LBPRGKRZSA-N 0 0 459.955 4.707 50 30 JJEARN C=CCn1c(SCc2nc(N)nc(Nc3ccccc3CC)n2)nnc1-c1ccccc1OC ZINC000023553920 556078233 /nfs/dbraw/zinc/07/82/33/556078233.db2.gz IZTMVWCSCRDYIU-UHFFFAOYSA-N 0 0 474.594 4.505 50 30 JJEARN C=CCn1c(SCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)nc2sc(C)c(C)c2c1=O ZINC000012749159 556107903 /nfs/dbraw/zinc/10/79/03/556107903.db2.gz PLSDAEHXEVLHOX-QFIPXVFZSA-N 0 0 499.658 4.638 50 30 JJEARN C=CCn1c(COc2cccc(C)c2)nnc1SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000023967996 556107839 /nfs/dbraw/zinc/10/78/39/556107839.db2.gz YMYPOOBYEVFUAL-UHFFFAOYSA-N 0 0 479.631 4.821 50 30 JJEARN C=CCn1c(SCC(=O)N2CCC[C@H]2c2cc(OC)ccc2OC)nc2sc(C)c(C)c2c1=O ZINC000012754987 556108069 /nfs/dbraw/zinc/10/80/69/556108069.db2.gz UZESIXHFJIPYJF-IBGZPJMESA-N 0 0 499.658 4.734 50 30 JJEARN C=CCn1c(SCC(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)nc2sc(C)c(C)c2c1=O ZINC000012754994 556108193 /nfs/dbraw/zinc/10/81/93/556108193.db2.gz UZESIXHFJIPYJF-LJQANCHMSA-N 0 0 499.658 4.734 50 30 JJEARN COc1cc(OC)cc(C(=O)N[C@@H](C(=O)Nc2cccc(C#Cc3cccs3)c2)C(C)C)c1 ZINC000012776799 556111140 /nfs/dbraw/zinc/11/11/40/556111140.db2.gz FBNYSAAYVSDNHH-XMMPIXPASA-N 0 0 462.571 4.558 50 30 JJEARN C=CCN(C(=O)c1ccc(OC(F)F)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000012806165 556114916 /nfs/dbraw/zinc/11/49/16/556114916.db2.gz UDEIUIWKHVBMSJ-UHFFFAOYSA-N 0 0 464.515 4.648 50 30 JJEARN C=CCSc1ccccc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O ZINC000012814886 556115252 /nfs/dbraw/zinc/11/52/52/556115252.db2.gz BJGGCYKNEAOURR-OAQYLSRUSA-N 0 0 464.374 4.677 50 30 JJEARN CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCCC(C#N)(c1ccccc1)c1ccccc1 ZINC000012813676 556115254 /nfs/dbraw/zinc/11/52/54/556115254.db2.gz JMOCDKCJEQALGC-VWLOTQADSA-N 0 0 472.610 4.981 50 30 JJEARN C=CCNc1nnc(SCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)Cc2cccs2)s1 ZINC000012865926 556120653 /nfs/dbraw/zinc/12/06/53/556120653.db2.gz QSEKOCRFWZYBLT-MRXNPFEDSA-N 0 0 474.677 4.958 50 30 JJEARN C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OCc2ccc(C(=O)OC)o2)c(OCC)c1 ZINC000024099065 556121583 /nfs/dbraw/zinc/12/15/83/556121583.db2.gz QJQDDGAXXFKYIF-DEOSSOPVSA-N 0 0 462.502 4.796 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000016116087 556126949 /nfs/dbraw/zinc/12/69/49/556126949.db2.gz OXYKHBLMBYPZCW-DEOSSOPVSA-N 0 0 487.512 4.866 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000016734379 556155691 /nfs/dbraw/zinc/15/56/91/556155691.db2.gz PTGOYNMNRDPDEW-JOCHJYFZSA-N 0 0 460.442 4.531 50 30 JJEARN CCOc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)C[C@H](C)O3)=C(O)C(=O)N1Cc1ccncc1 ZINC000016750454 556156832 /nfs/dbraw/zinc/15/68/32/556156832.db2.gz ZQVZJQMGRNZHRN-GKVSMKOHSA-N 0 0 470.525 4.582 50 30 JJEARN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N1CCS[C@H]1c1ccccc1F ZINC000024865166 556161432 /nfs/dbraw/zinc/16/14/32/556161432.db2.gz SZBZIHLGFSWBIY-QHCPKHFHSA-N 0 0 484.622 4.857 50 30 JJEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4F)nn32)cc(OC)c1OC ZINC000016943511 556181732 /nfs/dbraw/zinc/18/17/32/556181732.db2.gz WHLOBTHQGGXRDF-QFIPXVFZSA-N 0 0 496.564 4.757 50 30 JJEARN COc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccc([N+](=O)[O-])cc4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000016953596 556184527 /nfs/dbraw/zinc/18/45/27/556184527.db2.gz JJEDZARLLVEOEP-HXUWFJFHSA-N 0 0 490.541 4.956 50 30 JJEARN CCOC(=O)c1cc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)n(-c2cccc(F)c2)n1 ZINC000025148843 556188474 /nfs/dbraw/zinc/18/84/74/556188474.db2.gz PVSQCJJLCPYYSJ-UHFFFAOYSA-N 0 0 454.461 4.979 50 30 JJEARN CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)n(-c2ccc(OC)cc2)n1 ZINC000025150391 556190923 /nfs/dbraw/zinc/19/09/23/556190923.db2.gz GHBDBHZSMKACKZ-UHFFFAOYSA-N 0 0 466.497 4.849 50 30 JJEARN C=CCNC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCS3 ZINC000012999207 556191892 /nfs/dbraw/zinc/19/18/92/556191892.db2.gz WABPIXJSVKAZSM-AWEZNQCLSA-N 0 0 457.646 4.577 50 30 JJEARN C=CCN(C(=O)CCCOc1cccc(C)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000013005883 556197471 /nfs/dbraw/zinc/19/74/71/556197471.db2.gz BKSZUTHIWBEMDH-UHFFFAOYSA-N 0 0 470.616 4.900 50 30 JJEARN C=CCN1C(=O)C(=Cc2cc(C)n(-c3sc4c(c3C(=O)OCC)CCCC4)c2C)C(=O)NC1=S ZINC000016994898 556199116 /nfs/dbraw/zinc/19/91/16/556199116.db2.gz WLMOLZKZPBJXAJ-AQTBWJFISA-N 0 0 497.642 4.864 50 30 JJEARN CC[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000017016725 556204702 /nfs/dbraw/zinc/20/47/02/556204702.db2.gz AYXDYSHKRLQVQM-FVOHMOHASA-N 0 0 464.360 4.841 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000017045255 556210784 /nfs/dbraw/zinc/21/07/84/556210784.db2.gz ZKMBHFUXQYIMCW-HXUWFJFHSA-N 0 0 464.345 4.925 50 30 JJEARN N#CCCN(Cc1cccnc1)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H]2CCCO2)c1=S ZINC000025435838 556215351 /nfs/dbraw/zinc/21/53/51/556215351.db2.gz DSAXDXQPNUCYPK-OAQYLSRUSA-N 0 0 469.014 4.682 50 30 JJEARN CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1/N=C/c1cc([N+](=O)[O-])ccc1OC(F)F ZINC000025559790 556220898 /nfs/dbraw/zinc/22/08/98/556220898.db2.gz LYBDEDDYODTGIA-PGGKNCGUSA-N 0 0 467.372 4.672 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000017137840 556224152 /nfs/dbraw/zinc/22/41/52/556224152.db2.gz HLZCWSJKQXBUKX-VWLOTQADSA-N 0 0 497.588 4.662 50 30 JJEARN O=C(Cc1ccccc1)ON[C@H](Nc1cc([N+](=O)[O-])c(Cl)cc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000025693178 556230206 /nfs/dbraw/zinc/23/02/06/556230206.db2.gz OSQKZKURFZZFSQ-HNNXBMFYSA-N 0 0 498.106 4.555 50 30 JJEARN O=C1CCCC2=C1[C@H](c1cccs1)c1c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1N2 ZINC000017170078 556231410 /nfs/dbraw/zinc/23/14/10/556231410.db2.gz FFMLVQUBEQSYIJ-SFHVURJKSA-N 0 0 466.544 4.596 50 30 JJEARN CC(=O)CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000017173022 556232019 /nfs/dbraw/zinc/23/20/19/556232019.db2.gz NCGPEJDCQVPKRA-INIZCTEOSA-N 0 0 478.401 4.958 50 30 JJEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000025781726 556234157 /nfs/dbraw/zinc/23/41/57/556234157.db2.gz HKEHNANQGWOKSX-DEOSSOPVSA-N 0 0 461.562 4.650 50 30 JJEARN COc1ccc(NC(=O)CCC(CC(=O)c2ccco2)N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000017194896 556238054 /nfs/dbraw/zinc/23/80/54/556238054.db2.gz VBTCEGMIRORDEZ-PCLIKHOPSA-N 0 0 495.448 4.564 50 30 JJEARN C=CCOc1ccc(C(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1OC ZINC000025991413 556240009 /nfs/dbraw/zinc/24/00/09/556240009.db2.gz KFLDZVPNAKEWDT-UHFFFAOYSA-N 0 0 452.532 4.563 50 30 JJEARN CCOC1(OCC)[C@H](/C=C\c2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC ZINC000017241823 556243173 /nfs/dbraw/zinc/24/31/73/556243173.db2.gz MGSIIHRFMAUAKD-FNNPXFNLSA-N 0 0 499.629 4.604 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c1[C@H]2c1ccncc1 ZINC000017242349 556243240 /nfs/dbraw/zinc/24/32/40/556243240.db2.gz WMMDUVCXJBDKEZ-IBGZPJMESA-N 0 0 489.557 4.566 50 30 JJEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccc(OC)c(OC)c2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000017242758 556243869 /nfs/dbraw/zinc/24/38/69/556243869.db2.gz ZZGHIZYKKBALON-HSZRJFAPSA-N 0 0 460.534 4.629 50 30 JJEARN CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C#N)CCCCC4)C2=O)cc1 ZINC000013041778 556247454 /nfs/dbraw/zinc/24/74/54/556247454.db2.gz SGUZHAHDYGKULE-SANMLTNESA-N 0 0 478.618 4.592 50 30 JJEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)sc2C1 ZINC000013069655 556266417 /nfs/dbraw/zinc/26/64/17/556266417.db2.gz RKQHLRZDMQAXBG-RVFQGNMQSA-N 0 0 470.639 4.600 50 30 JJEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OC(=O)c2ccc(C)cc2)cc1 ZINC000026964040 556266926 /nfs/dbraw/zinc/26/69/26/556266926.db2.gz QBRJYUCZIIJBPO-UHFFFAOYSA-N 0 0 487.552 4.907 50 30 JJEARN CC(C)(C)c1ccc(CN=Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1 ZINC000027017098 556269080 /nfs/dbraw/zinc/26/90/80/556269080.db2.gz HLFWHNHXFJNTLS-PCLIKHOPSA-N 0 0 484.647 4.575 50 30 JJEARN C=CCN(Cc1cccs1)C(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1 ZINC000017952661 556272565 /nfs/dbraw/zinc/27/25/65/556272565.db2.gz WWOSHWFYMXCUDS-UHFFFAOYSA-N 0 0 453.637 4.626 50 30 JJEARN C=CCN1C(=O)/C(=C/c2c(N[C@@H](C)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000027026030 556272617 /nfs/dbraw/zinc/27/26/17/556272617.db2.gz WGSYTGTXZLEMQC-UYPHOHSBSA-N 0 0 462.600 4.563 50 30 JJEARN Cc1sc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)OC34CCCCC4)c2)c(C#N)c1C ZINC000027260811 556275761 /nfs/dbraw/zinc/27/57/61/556275761.db2.gz VYNAMIWYSLQQCO-LJQANCHMSA-N 0 0 451.548 4.693 50 30 JJEARN COc1ccccc1NC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1 ZINC000027522577 556286765 /nfs/dbraw/zinc/28/67/65/556286765.db2.gz JNPICCZEBYRDRP-WOLPYFHWSA-N 0 0 459.571 4.898 50 30 JJEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2cccs2)cc1 ZINC000018115446 556289590 /nfs/dbraw/zinc/28/95/90/556289590.db2.gz OQGUIDHTXCAROZ-ZPKJPUMHSA-N 0 0 451.573 4.917 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cn2)[C@H]3c2ccccn2)cc1 ZINC000018140151 556292919 /nfs/dbraw/zinc/29/29/19/556292919.db2.gz XIMCWDBPAISFMV-WTYVLRPYSA-N 0 0 480.568 4.794 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000018144386 556293954 /nfs/dbraw/zinc/29/39/54/556293954.db2.gz ONEFJMBIHQKOJU-HJPURHCSSA-N 0 0 453.560 4.777 50 30 JJEARN O=C1C[C@H](SC(=NCc2ccc3c(c2)OCO3)Nc2ccccc2)C(=O)N1c1cccc(Cl)c1 ZINC000018153462 556294693 /nfs/dbraw/zinc/29/46/93/556294693.db2.gz IKDCDBLRPSOAHU-QFIPXVFZSA-N 0 0 493.972 4.911 50 30 JJEARN Cc1ccc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)c3ccccc3n2)o1 ZINC000013098220 556296778 /nfs/dbraw/zinc/29/67/78/556296778.db2.gz NZYZSJHEBMZGHH-UHFFFAOYSA-N 0 0 474.542 4.526 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2cccc(Br)c2)cc1OC ZINC000018197680 556304324 /nfs/dbraw/zinc/30/43/24/556304324.db2.gz JZEWJMXUWDHCOO-XOBRGWDASA-N 0 0 496.361 4.853 50 30 JJEARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(C(C)C)cc3)C2)cc(OC)c1OC ZINC000018198171 556304984 /nfs/dbraw/zinc/30/49/84/556304984.db2.gz RZMJXSZPBRQXDB-CJAUYULYSA-N 0 0 474.561 4.843 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(Cl)c(Cl)c3)C2)cc1OC ZINC000018199040 556306590 /nfs/dbraw/zinc/30/65/90/556306590.db2.gz JNOFOZIGBXTKBE-LRTDBIEQSA-N 0 0 486.359 4.600 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(C(F)(F)F)cc3)C2)cc1OC ZINC000018200307 556307976 /nfs/dbraw/zinc/30/79/76/556307976.db2.gz UMGMLZFEJAJYEK-NYHFZMIOSA-N 0 0 470.451 4.730 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2ccnc3ccccc32)cc1OC ZINC000018200582 556308341 /nfs/dbraw/zinc/30/83/41/556308341.db2.gz MMADDGNOYKMTBL-NPMXOYFQSA-N 0 0 468.513 4.639 50 30 JJEARN COCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N/c1ccccc1 ZINC000018207488 556310041 /nfs/dbraw/zinc/31/00/41/556310041.db2.gz BFRHBTLZVUBPJK-IVCURSBOSA-N 0 0 467.591 4.554 50 30 JJEARN CCN=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000018210949 556311170 /nfs/dbraw/zinc/31/11/70/556311170.db2.gz PXUVRUXDSOAIRM-MRXNPFEDSA-N 0 0 471.888 4.656 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c(C)c1 ZINC000013110972 556311945 /nfs/dbraw/zinc/31/19/45/556311945.db2.gz VCQCMNGNJPRHPQ-DEOSSOPVSA-N 0 0 457.530 4.742 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)nnc1[C@@H]1COc2ccccc2O1 ZINC000013112203 556312488 /nfs/dbraw/zinc/31/24/88/556312488.db2.gz VUDJBSADIBJCLW-FQEVSTJZSA-N 0 0 492.523 4.932 50 30 JJEARN COc1ccc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000028052653 556315003 /nfs/dbraw/zinc/31/50/03/556315003.db2.gz SDIRMTLREGYUBS-PUAOIOHZSA-N 0 0 476.529 4.976 50 30 JJEARN COC(=O)c1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000028052716 556315224 /nfs/dbraw/zinc/31/52/24/556315224.db2.gz FCHSTBVBFWFNEX-UUOWRZLLSA-N 0 0 474.513 4.745 50 30 JJEARN COC(=O)c1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000028052718 556315435 /nfs/dbraw/zinc/31/54/35/556315435.db2.gz FCHSTBVBFWFNEX-MHECFPHRSA-N 0 0 474.513 4.745 50 30 JJEARN C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)c1C ZINC000013115749 556323122 /nfs/dbraw/zinc/32/31/22/556323122.db2.gz GUIOJCVGMQQWEA-NDEPHWFRSA-N 0 0 455.558 4.586 50 30 JJEARN Cc1noc(C)c1CSc1ncccc1C(=O)OCc1c(C#N)c(C)nn1-c1ccccc1 ZINC000019354658 556344026 /nfs/dbraw/zinc/34/40/26/556344026.db2.gz WZBXSSRKAVLBIO-UHFFFAOYSA-N 0 0 459.531 4.702 50 30 JJEARN Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1 ZINC000029053046 556345725 /nfs/dbraw/zinc/34/57/25/556345725.db2.gz AQGNHMOJWBZFQQ-UHFFFAOYSA-N 0 0 465.348 4.940 50 30 in-vitro JJEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)nnc1-c1ccco1 ZINC000013128437 556347695 /nfs/dbraw/zinc/34/76/95/556347695.db2.gz RUQHPTJBMUCCIP-UHFFFAOYSA-N 0 0 460.563 4.627 50 30 JJEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1C#N ZINC000013128771 556349039 /nfs/dbraw/zinc/34/90/39/556349039.db2.gz BMWFTYCTRPSSFQ-GOSISDBHSA-N 0 0 494.596 4.619 50 30 JJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(I)cc2)C2=C(CCCC2=O)N1 ZINC000019536054 556353237 /nfs/dbraw/zinc/35/32/37/556353237.db2.gz ARMVIPCNBUJJTC-FQEVSTJZSA-N 0 0 477.342 4.745 50 30 JJEARN COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000019639436 556359050 /nfs/dbraw/zinc/35/90/50/556359050.db2.gz RQZOCDXAPVOEPX-QFIPXVFZSA-N 0 0 455.551 4.556 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 ZINC000019638217 556359070 /nfs/dbraw/zinc/35/90/70/556359070.db2.gz NDBXXDZBQSWCQS-IVZQSRNASA-N 0 0 498.373 4.698 50 30 biogenic,in-vitro JJEARN CCCCOc1ccc(C(=O)/C(Br)=C/C(=O)NC2(C(=O)OCC)CCCCC2)cc1 ZINC000019798833 556376201 /nfs/dbraw/zinc/37/62/01/556376201.db2.gz MTJVJOWBWDNCEQ-MNDPQUGUSA-N 0 0 480.399 4.709 50 30 JJEARN CCCc1cc(N2CCN(Cc3ccc(OC)c(F)c3)CC2)n2c3ccccc3nc2c1C#N ZINC000019808304 556379877 /nfs/dbraw/zinc/37/98/77/556379877.db2.gz GTXHAWCXBFLMGB-UHFFFAOYSA-N 0 0 457.553 4.782 50 30 JJEARN Cc1c(C#N)c2nc3ccccc3n2c(NCCN2CCOCC2)c1Cc1ccc(Cl)cc1 ZINC000019808826 556380264 /nfs/dbraw/zinc/38/02/64/556380264.db2.gz BQXRIYLVLXOANI-UHFFFAOYSA-N 0 0 459.981 4.656 50 30 JJEARN C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccc(Br)cc4)n3)cc21 ZINC000019820189 556389178 /nfs/dbraw/zinc/38/91/78/556389178.db2.gz GUPVENUMXMYULB-UHFFFAOYSA-N 0 0 470.348 4.736 50 30 JJEARN N#Cc1ccccc1NC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2o1 ZINC000032741656 556481509 /nfs/dbraw/zinc/48/15/09/556481509.db2.gz MNKRXKHMBAQOKI-UHFFFAOYSA-N 0 0 498.973 4.884 50 30 JJEARN C=C(C)CSc1nnc(SCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1 ZINC000032745181 556482863 /nfs/dbraw/zinc/48/28/63/556482863.db2.gz BAGAWANJDCYDMF-UHFFFAOYSA-N 0 0 474.599 4.666 50 30 JJEARN CCN(C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O)[C@H](C)c1ccc(C#N)cc1 ZINC000032800889 556496627 /nfs/dbraw/zinc/49/66/27/556496627.db2.gz BXOUIGWKEFXSRH-MRXNPFEDSA-N 0 0 454.452 4.655 50 30 JJEARN COc1cc(OC)cc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(C)c2)c1 ZINC000032943074 556553436 /nfs/dbraw/zinc/55/34/36/556553436.db2.gz QUZXXWINJAXRLF-UHFFFAOYSA-N 0 0 456.546 4.934 50 30 JJEARN COc1cc(NC(=NC(=O)c2ccc(C)cc2)NCCc2c[nH]c3ccccc23)cc(OC)c1 ZINC000032943479 556555428 /nfs/dbraw/zinc/55/54/28/556555428.db2.gz ZYASVNVTMVXWRI-UHFFFAOYSA-N 0 0 456.546 4.934 50 30 JJEARN COc1ccc(C(=O)N=C(Nc2cccc(C)c2)N2CCN(Cc3cccc(F)c3)CC2)cc1 ZINC000032946218 556560936 /nfs/dbraw/zinc/56/09/36/556560936.db2.gz VEAVTZAVSGNQAK-UHFFFAOYSA-N 0 0 460.553 4.569 50 30 JJEARN CC[C@H](C)Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000008676785 562950504 /nfs/dbraw/zinc/95/05/04/562950504.db2.gz NFPWHTJKODJTTN-BYPYZUCNSA-N 0 0 484.241 4.826 50 30 JJEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000013878620 563004081 /nfs/dbraw/zinc/00/40/81/563004081.db2.gz AJDKBYOTVAROML-RVDMUPIBSA-N 0 0 454.504 4.781 50 30 JJEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCC=C)c(C)c1 ZINC000008433272 569589520 /nfs/dbraw/zinc/58/95/20/569589520.db2.gz LRZCEUKBFHTTQE-SANMLTNESA-N 0 0 484.556 4.770 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008441296 569590235 /nfs/dbraw/zinc/59/02/35/569590235.db2.gz WXCQHSQQUSQGOP-VWLOTQADSA-N 0 0 483.524 4.863 50 30 JJEARN C=CCN(C(=S)Nc1ccc(C)cc1)[C@H]1CC(=O)N(c2ccc(OCCCC)cc2)C1=O ZINC000008450817 569590993 /nfs/dbraw/zinc/59/09/93/569590993.db2.gz VXHRZFURZFXJBR-QFIPXVFZSA-N 0 0 451.592 4.691 50 30 JJEARN COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)cc1 ZINC000008708595 569595204 /nfs/dbraw/zinc/59/52/04/569595204.db2.gz PVCXIDIYAGZOJE-UHFFFAOYSA-N 0 0 460.559 4.870 50 30 JJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(OC)c(Cl)cc2OC)S/C1=N\c1ccc(F)cc1 ZINC000008711595 569596139 /nfs/dbraw/zinc/59/61/39/569596139.db2.gz YNGRGDQHSVFXOG-NWIBBQCFSA-N 0 0 477.945 4.643 50 30 JJEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)ccc1O ZINC000008715692 569596383 /nfs/dbraw/zinc/59/63/83/569596383.db2.gz IJCFGLSBQJFUOK-OAQYLSRUSA-N 0 0 458.495 4.793 50 30 JJEARN Cc1nc(-c2cccc(NC(=O)c3ccc(CNS(=O)(=O)c4ccccc4C#N)cc3)c2)cs1 ZINC000008723945 569599439 /nfs/dbraw/zinc/59/94/39/569599439.db2.gz TYFAHJABSNVJDC-UHFFFAOYSA-N 0 0 488.594 4.721 50 30 JJEARN CCOc1ccccc1NC(=NC(=O)c1ccccc1Cl)NCc1c(C)nn(CC)c1C ZINC000032972144 569604121 /nfs/dbraw/zinc/60/41/21/569604121.db2.gz PLUJMUHKUGOWAN-UHFFFAOYSA-N 0 0 453.974 4.970 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Br)Nc2cccc(C)c2)c1C ZINC000032972128 569604146 /nfs/dbraw/zinc/60/41/46/569604146.db2.gz YIDQCFSHARVPME-UHFFFAOYSA-N 0 0 468.399 4.989 50 30 JJEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(C)c(C)c1)NCc1c(C)nn(C)c1C ZINC000032972393 569604211 /nfs/dbraw/zinc/60/42/11/569604211.db2.gz RANYXCABDBTYBQ-UHFFFAOYSA-N 0 0 453.974 4.714 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C)c(F)c1)Nc1ccc(Br)cc1 ZINC000032972652 569604365 /nfs/dbraw/zinc/60/43/65/569604365.db2.gz YPTSSWYFRYTVML-UHFFFAOYSA-N 0 0 472.362 4.645 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cc(C)ccc2OC)cc1OCC ZINC000032972537 569604387 /nfs/dbraw/zinc/60/43/87/569604387.db2.gz FUJUQSTYLOPWOC-UHFFFAOYSA-N 0 0 493.608 4.549 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2cc(Cl)ccc2C)c(C)n1 ZINC000032972788 569604417 /nfs/dbraw/zinc/60/44/17/569604417.db2.gz YEDULYOEBFYJOX-UHFFFAOYSA-N 0 0 481.000 4.920 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C)cc1)Nc1ccc(Br)cc1 ZINC000032972689 569604438 /nfs/dbraw/zinc/60/44/38/569604438.db2.gz CNXBDBWOYQUWHD-UHFFFAOYSA-N 0 0 454.372 4.506 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2cc(Cl)ccc2OC)c(C)n1 ZINC000032972836 569604544 /nfs/dbraw/zinc/60/45/44/569604544.db2.gz OPGCEZXPFAUUMN-UHFFFAOYSA-N 0 0 496.999 4.620 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2cccc(Cl)c2)c(C)n1 ZINC000032972927 569604577 /nfs/dbraw/zinc/60/45/77/569604577.db2.gz HGPDNIIXTICMDO-UHFFFAOYSA-N 0 0 466.973 4.611 50 30 JJEARN CCOc1ccccc1NC(=NC(=O)c1cc(C)cc(C)c1)NCCc1c(C)nn(CC)c1C ZINC000032973153 569604744 /nfs/dbraw/zinc/60/47/44/569604744.db2.gz UXYWFIWGERBXIB-UHFFFAOYSA-N 0 0 461.610 4.976 50 30 JJEARN CCOc1ccc(NC(=NC(=O)c2ccc(C)c(F)c2)NCCc2c(C)nn(CC)c2C)cc1 ZINC000032973146 569604766 /nfs/dbraw/zinc/60/47/66/569604766.db2.gz DKIORGNFGSYDIB-UHFFFAOYSA-N 0 0 465.573 4.807 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1 ZINC000032973528 569605027 /nfs/dbraw/zinc/60/50/27/569605027.db2.gz XIWANJRUMMBFSM-UHFFFAOYSA-N 0 0 488.817 4.893 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(C)c1)Nc1ccc(Br)cc1 ZINC000032973530 569605120 /nfs/dbraw/zinc/60/51/20/569605120.db2.gz KTVOXQXNEPSTSH-UHFFFAOYSA-N 0 0 468.399 4.548 50 30 JJEARN COc1ccccc1C(=O)Nc1ccc(C(=O)C2=Cc3cc(OC)c(OC)cc3CCN2C)cc1 ZINC000062001402 569610165 /nfs/dbraw/zinc/61/01/65/569610165.db2.gz LWORCDVOKUKZEH-UHFFFAOYSA-N 0 0 472.541 4.676 50 30 biogenic JJEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccc(F)cc3)cc1)=C2 ZINC000062001483 569610185 /nfs/dbraw/zinc/61/01/85/569610185.db2.gz IPFKMGVKZOPFDS-UHFFFAOYSA-N 0 0 460.505 4.807 50 30 biogenic JJEARN N#Cc1ccc(N2CCC(C(=O)NC3(Cc4ccc(Br)cc4)CCCCC3)CC2)nc1 ZINC000062626354 569613799 /nfs/dbraw/zinc/61/37/99/569613799.db2.gz QIKQQZIWGQKQPR-UHFFFAOYSA-N 0 0 481.438 4.994 50 30 JJEARN Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)o1 ZINC000033011655 569617136 /nfs/dbraw/zinc/61/71/36/569617136.db2.gz HPQBVFKKEKRWNA-UHFFFAOYSA-N 0 0 474.542 4.718 50 30 JJEARN Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5F)CC4)o3)o2)c1 ZINC000033011618 569617193 /nfs/dbraw/zinc/61/71/93/569617193.db2.gz LOJMDHFWGRUILU-UHFFFAOYSA-N 0 0 486.503 4.795 50 30 JJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O ZINC000033324904 569623717 /nfs/dbraw/zinc/62/37/17/569623717.db2.gz UCXYUUHLPFGKDF-UPCLLVRISA-N 0 0 462.502 4.673 50 30 JJEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)cc1OCC ZINC000064798489 569630678 /nfs/dbraw/zinc/63/06/78/569630678.db2.gz KYDWKHBGGVFDRZ-LJQANCHMSA-N 0 0 481.595 4.774 50 30 JJEARN C=CCOc1cc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)ccc1OC ZINC000064798711 569630785 /nfs/dbraw/zinc/63/07/85/569630785.db2.gz PHBUPITZJGRKLB-GOSISDBHSA-N 0 0 469.584 4.937 50 30 JJEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1OC ZINC000064798876 569630923 /nfs/dbraw/zinc/63/09/23/569630923.db2.gz GJLSWVNTKVFUPL-KRWDZBQOSA-N 0 0 487.986 4.729 50 30 JJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(OC)cc4)csc32)cc1OC ZINC000064799075 569631029 /nfs/dbraw/zinc/63/10/29/569631029.db2.gz RHYAEKUVMNJRIE-SFHVURJKSA-N 0 0 485.583 4.637 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2ccccc2c1 ZINC000033834449 569636127 /nfs/dbraw/zinc/63/61/27/569636127.db2.gz FZFMJVMXSXMZIG-OAEOJWKDSA-N 0 0 493.625 4.749 50 30 JJEARN CSc1ccc(CNC(=O)c2ccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)cc2)cc1 ZINC000064838314 569637054 /nfs/dbraw/zinc/63/70/54/569637054.db2.gz HRUHHOWCESOHAL-UHFFFAOYSA-N 0 0 486.622 4.665 50 30 JJEARN CCCC1=NN2C(=NC(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)C2=N)S1 ZINC000033911973 569637462 /nfs/dbraw/zinc/63/74/62/569637462.db2.gz ATZUBUALOCLFSR-LZCIAKLXSA-N 0 0 473.558 4.955 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(C)C)cc1 ZINC000034695159 569647443 /nfs/dbraw/zinc/64/74/43/569647443.db2.gz RLEJERCRTRWKFV-VZPUWSDOSA-N 0 0 485.646 4.719 50 30 JJEARN COc1cccc(CC(=O)Nc2cccc(N3CCCN(Cc4ccccc4C#N)C3=O)c2)c1 ZINC000034735415 569653811 /nfs/dbraw/zinc/65/38/11/569653811.db2.gz PHFZRUQZSUODMC-UHFFFAOYSA-N 0 0 454.530 4.580 50 30 JJEARN COc1ccc2c(c1)C(N1CCN(C(=O)c3cccc(C#N)c3)CC1)=Nc1ccc(C)cc1O2 ZINC000034813364 569662265 /nfs/dbraw/zinc/66/22/65/569662265.db2.gz YGPISKDHJOMSNO-UHFFFAOYSA-N 0 0 452.514 4.517 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3cccc4ccccc43)ccc2O1 ZINC000035025457 569673908 /nfs/dbraw/zinc/67/39/08/569673908.db2.gz NCAFNGXNIJVUQO-GLEILKSWSA-N 0 0 469.537 4.921 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2nc(N(CC)CC)sc2c1=O ZINC000065320069 569674425 /nfs/dbraw/zinc/67/44/25/569674425.db2.gz FYTZIJDKZPNETQ-UHFFFAOYSA-N 0 0 478.043 4.578 50 30 JJEARN C=CCn1c(=O)c2sc(N3CCCCC3)nc2nc1SCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000065320172 569674503 /nfs/dbraw/zinc/67/45/03/569674503.db2.gz MCERBQGZKISONH-UHFFFAOYSA-N 0 0 494.017 4.553 50 30 JJEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccccc1OCc1ccc(Cl)cc1 ZINC000035170885 569677294 /nfs/dbraw/zinc/67/72/94/569677294.db2.gz XZQZJLQEZNMPAK-GOSISDBHSA-N 0 0 467.978 4.765 50 30 JJEARN C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)o1)C(=O)c1ccc(C)cc1 ZINC000035304188 569679815 /nfs/dbraw/zinc/67/98/15/569679815.db2.gz ZMYLCHCBUYHSKU-UHFFFAOYSA-N 0 0 490.600 4.813 50 30 JJEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc(-c2ccc(F)cc2)nc2ccccc21 ZINC000035355278 569682047 /nfs/dbraw/zinc/68/20/47/569682047.db2.gz TYMLSJYBGVNBDH-UHFFFAOYSA-N 0 0 488.544 4.764 50 30 JJEARN COc1ccc(C[N@@H+](Cc2ccco2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)cc1 ZINC000035361956 569682292 /nfs/dbraw/zinc/68/22/92/569682292.db2.gz ZBOSXLVPZSYSOY-UIJOQHLPSA-N 0 0 465.590 4.817 50 30 biogenic JJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc3c4c5c(sc4ncn13)CCCC5)CCCC2 ZINC000035531916 569700592 /nfs/dbraw/zinc/70/05/92/569700592.db2.gz NFVZSGRGBCOYNQ-UHFFFAOYSA-N 0 0 480.644 4.761 50 30 JJEARN CN(C)S(=O)(=O)c1cc(C(=O)N(Cc2ccccc2)c2cc(Cl)ccc2C#N)ccc1Cl ZINC000072271968 569701186 /nfs/dbraw/zinc/70/11/86/569701186.db2.gz ZUVDQPRJNUQTMU-UHFFFAOYSA-N 0 0 488.396 4.962 50 30 JJEARN C=CCn1c(SCC(=O)Nc2c(C)n[nH]c2C)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000078239467 569706155 /nfs/dbraw/zinc/70/61/55/569706155.db2.gz CDOSCHQWYLGBFM-UHFFFAOYSA-N 0 0 465.604 4.690 50 30 JJEARN COc1c2c(cc3c1C=C(C(=O)c1ccc(C)c(NC(=O)c4cccs4)c1)N(C)CC3)OCO2 ZINC000079188478 569707078 /nfs/dbraw/zinc/70/70/78/569707078.db2.gz NMSGWMDXWAZANF-UHFFFAOYSA-N 0 0 476.554 4.758 50 30 biogenic JJEARN CCc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCCc1c[nH]c2ccccc12 ZINC000085581364 569710947 /nfs/dbraw/zinc/71/09/47/569710947.db2.gz FPXPLYUKOUTWTC-UHFFFAOYSA-N 0 0 454.530 4.900 50 30 JJEARN COCCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000035804919 569711302 /nfs/dbraw/zinc/71/13/02/569711302.db2.gz CBYYMFDIRYIJHX-UHFFFAOYSA-N 0 0 476.602 4.638 50 30 JJEARN C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c21 ZINC000086057399 569717261 /nfs/dbraw/zinc/71/72/61/569717261.db2.gz PVNHIOOSMOTAAM-MRXNPFEDSA-N 0 0 483.977 4.763 50 30 JJEARN C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2nc(SCc3cccc(Cl)c3)[nH]c(=O)c21 ZINC000086057486 569717302 /nfs/dbraw/zinc/71/73/02/569717302.db2.gz IZUTTYLUFZKCSP-QGZVFWFLSA-N 0 0 483.977 4.763 50 30 JJEARN C=CCNC(=O)N(CC)Cc1nn(-c2ccc(C)cc2)c2c1CN(Cc1ccc(F)cc1)CC2 ZINC000035887338 569720810 /nfs/dbraw/zinc/72/08/10/569720810.db2.gz YHFBWNPQEGNBKW-UHFFFAOYSA-N 0 0 461.585 4.596 50 30 JJEARN C[C@H]1Oc2ccc(NC(=O)c3ccc(C#N)cc3)cc2CN([C@@H]2CCCc3ccccc32)C1=O ZINC000035909045 569724431 /nfs/dbraw/zinc/72/44/31/569724431.db2.gz UTTAKQADOPULOA-IQGLISFBSA-N 0 0 451.526 4.998 50 30 JJEARN N#Cc1ccc(C(=O)Oc2cccc3c2C(=O)c2c(OC(=O)c4ccc(C#N)cc4)cccc2C3=O)cc1 ZINC000095482939 569725037 /nfs/dbraw/zinc/72/50/37/569725037.db2.gz AKLZOYMOKPFRLQ-UHFFFAOYSA-N 0 0 498.450 4.644 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000095483809 569725294 /nfs/dbraw/zinc/72/52/94/569725294.db2.gz GIQMCTFGNIMCDW-QHCPKHFHSA-N 0 0 479.964 4.994 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000095483808 569725344 /nfs/dbraw/zinc/72/53/44/569725344.db2.gz GIQMCTFGNIMCDW-HSZRJFAPSA-N 0 0 479.964 4.994 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC ZINC000095483837 569725378 /nfs/dbraw/zinc/72/53/78/569725378.db2.gz SYRDDNLNXNXYJI-RUZDIDTESA-N 0 0 489.572 4.658 50 30 JJEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(Cl)cc2)c1=O ZINC000095536032 569725662 /nfs/dbraw/zinc/72/56/62/569725662.db2.gz BQBDSWLXQSACHO-UHFFFAOYSA-N 0 0 461.736 4.543 50 30 JJEARN CC(C)CC(=O)N1CCN(c2nc(CC#N)nc(C(F)(F)F)c2Cc2cccc(Cl)c2)CC1 ZINC000095541088 569726564 /nfs/dbraw/zinc/72/65/64/569726564.db2.gz AWMZIDAZJNGWPE-UHFFFAOYSA-N 0 0 479.934 4.500 50 30 JJEARN CCCCCCCc1ccc(-c2cn3c4c(nc3n2-c2ccc(F)cc2)n(C)c(=O)n(C)c4=O)cc1 ZINC000095547157 569727346 /nfs/dbraw/zinc/72/73/46/569727346.db2.gz CWKRUSSNHSZHAM-UHFFFAOYSA-N 0 0 487.579 4.995 50 30 JJEARN CC(C)c1ccc(-n2c3ncn(Cc4ccc(C#N)cc4)c3c(=O)n(CCc3ccccc3)c2=O)cc1 ZINC000095548249 569727370 /nfs/dbraw/zinc/72/73/70/569727370.db2.gz NPODLODPAVZNPD-UHFFFAOYSA-N 0 0 489.579 4.635 50 30 JJEARN COc1ccc2c(c1)C(N1CCCN(C(=O)c3cccc(C#N)c3)CC1)=Nc1ccccc1O2 ZINC000095551405 569727668 /nfs/dbraw/zinc/72/76/68/569727668.db2.gz HXANYULZVYJKFD-UHFFFAOYSA-N 0 0 452.514 4.599 50 30 JJEARN CCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2cc(C)cc(C)c2)n(C)c1=O ZINC000095597838 569728004 /nfs/dbraw/zinc/72/80/04/569728004.db2.gz BELCXSPCJZQGPI-UHFFFAOYSA-N 0 0 451.615 4.806 50 30 JJEARN COc1cc2c(nc(SCc3ccc(C#N)cc3)n(-c3ccccc3F)c2=O)c(OC)c1OC ZINC000035924792 569728303 /nfs/dbraw/zinc/72/83/03/569728303.db2.gz FVQSRYWIDALZKS-UHFFFAOYSA-N 0 0 477.517 4.715 50 30 JJEARN C=C(C)C(=O)OC[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095681796 569728575 /nfs/dbraw/zinc/72/85/75/569728575.db2.gz QJNMSQFOKUQZBA-LURJTMIESA-N 0 0 462.202 4.596 50 30 JJEARN CCCCCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3ccccn3c2=O)SC1=S ZINC000095927321 569730465 /nfs/dbraw/zinc/73/04/65/569730465.db2.gz QYWDDPKQTKDZKJ-JXAWBTAJSA-N 0 0 458.653 4.934 50 30 JJEARN CN(C)S(=O)(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1Cl ZINC000096563641 569741316 /nfs/dbraw/zinc/74/13/16/569741316.db2.gz BRENCMXGHHZACQ-UHFFFAOYSA-N 0 0 492.037 4.991 50 30 JJEARN CCCCCCCN1C(=O)/C(=C/c2c(NCCCOCC)nc3ccccn3c2=O)SC1=S ZINC000097946860 569746904 /nfs/dbraw/zinc/74/69/04/569746904.db2.gz QJXGGQYLDZNJHQ-ZPHPHTNESA-N 0 0 488.679 4.705 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000097952425 569747379 /nfs/dbraw/zinc/74/73/79/569747379.db2.gz KNECMBHCBUFVCC-DEOSSOPVSA-N 0 0 459.546 4.649 50 30 JJEARN CCCCCCCCNC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)Cc1ccccc1 ZINC000097997925 569749100 /nfs/dbraw/zinc/74/91/00/569749100.db2.gz VTCQAWQCWAVJDV-RUZDIDTESA-N 0 0 466.622 4.714 50 30 biogenic JJEARN COc1cc(/C=C2/S/C(=N\c3cc(C)ccc3C)NC2=O)cc(I)c1O ZINC000098087425 569750743 /nfs/dbraw/zinc/75/07/43/569750743.db2.gz NHFKETAFKVOSFY-CXUHLZMHSA-N 0 0 480.327 4.514 50 30 JJEARN COc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(OC)c1OC ZINC000100007258 569751220 /nfs/dbraw/zinc/75/12/20/569751220.db2.gz SMDPPMFMPBQMSR-NRFANRHFSA-N 0 0 458.551 4.572 50 30 JJEARN Cc1cc(Br)c(O)c(/C=N/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1 ZINC000100025160 569751386 /nfs/dbraw/zinc/75/13/86/569751386.db2.gz HWDPKFJSBIGOBD-MFKUBSTISA-N 0 0 468.351 4.769 50 30 JJEARN O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1 ZINC000100162308 569754302 /nfs/dbraw/zinc/75/43/02/569754302.db2.gz LKCJYROVSKPJRV-UHFFFAOYSA-N 0 0 472.247 4.834 50 30 JJEARN COc1ccc(CN2C(=O)/C(=C/c3ccc(N4CCOCC4)o3)S/C2=N/c2ccccc2)cc1 ZINC000100236569 569756097 /nfs/dbraw/zinc/75/60/97/569756097.db2.gz NDSVTVLYTUBPKU-MGIMXWHHSA-N 0 0 475.570 4.929 50 30 JJEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 ZINC000100361221 569758063 /nfs/dbraw/zinc/75/80/63/569758063.db2.gz YHFINHZEAGCZDF-QKGJBPELSA-N 0 0 471.888 4.958 50 30 JJEARN CCOC(=O)C1=C(Nc2ccccc2C)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000036258154 569758932 /nfs/dbraw/zinc/75/89/32/569758932.db2.gz VMECQFMKSGBFIE-QGOAFFKASA-N 0 0 455.532 4.564 50 30 JJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2cc(O)c(OC)c(OC)c2)C1=O ZINC000036258217 569758942 /nfs/dbraw/zinc/75/89/42/569758942.db2.gz BVZOTTWNVNNIPZ-LICLKQGHSA-N 0 0 461.923 4.606 50 30 JJEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000036257894 569758947 /nfs/dbraw/zinc/75/89/47/569758947.db2.gz GNBIVXPIMXTZNZ-LICLKQGHSA-N 0 0 465.449 4.963 50 30 JJEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2ccc(O)cc2OC)C1=O ZINC000036257925 569758961 /nfs/dbraw/zinc/75/89/61/569758961.db2.gz WSWMNNJPTXIFBW-RQZCQDPDSA-N 0 0 465.449 4.963 50 30 JJEARN CCCC(=O)C1=C(NC[C@H](C)NC2=C(C(=O)CCC)C(=O)CC(C)(C)C2)CC(C)(C)CC1=O ZINC000100551731 569764302 /nfs/dbraw/zinc/76/43/02/569764302.db2.gz JQRDWKAMGLHSOG-KRWDZBQOSA-N 0 0 458.643 4.579 50 30 JJEARN C=CCC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342046 569765359 /nfs/dbraw/zinc/76/53/59/569765359.db2.gz HVJDLDFSGUJODS-HSZRJFAPSA-N 0 0 453.558 4.888 50 30 JJEARN C#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036342152 569765469 /nfs/dbraw/zinc/76/54/69/569765469.db2.gz MHSZIBUDAQZIBE-MHZLTWQESA-N 0 0 481.596 4.986 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036346035 569768849 /nfs/dbraw/zinc/76/88/49/569768849.db2.gz NCNYSZOSEXVOFE-QFIPXVFZSA-N 0 0 451.542 4.640 50 30 JJEARN Cc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000100766297 569769325 /nfs/dbraw/zinc/76/93/25/569769325.db2.gz RGHRGTBKBUTSJT-SMIHKQSGSA-N 0 0 469.566 4.858 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000036346408 569769734 /nfs/dbraw/zinc/76/97/34/569769734.db2.gz MJGPIRUJWXXEFI-AZGAKELHSA-N 0 0 495.595 4.657 50 30 JJEARN CCCCCCCCOc1ccc(/C=c2/sc3nc(-c4cccnc4)nn3c2=O)cc1OC ZINC000100825326 569771865 /nfs/dbraw/zinc/77/18/65/569771865.db2.gz IHOWECNWQVNHCX-CJLVFECKSA-N 0 0 464.591 4.509 50 30 JJEARN Cc1c(-n2c(-c3ccccc3)cs/c2=N\N=C/c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C ZINC000100841039 569772038 /nfs/dbraw/zinc/77/20/38/569772038.db2.gz CLFWODPOROOLGK-QNEIDSBWSA-N 0 0 481.581 4.644 50 30 JJEARN CCCCCCCN1C(=O)/C(=C\c2c(NCCCOCC)nc3ccccn3c2=O)SC1=S ZINC000100854948 569772478 /nfs/dbraw/zinc/77/24/78/569772478.db2.gz QJXGGQYLDZNJHQ-HTXNQAPBSA-N 0 0 488.679 4.705 50 30 JJEARN CCCCOc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3ccccc3)N(CC)C2=O)cc1OC ZINC000100973492 569778339 /nfs/dbraw/zinc/77/83/39/569778339.db2.gz FTSJTXRNIXKOCR-RDHMHZQQSA-N 0 0 474.604 4.555 50 30 JJEARN C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 ZINC000100974215 569778433 /nfs/dbraw/zinc/77/84/33/569778433.db2.gz PKEVHGBRHPHASL-QUUARBKMSA-N 0 0 491.432 4.859 50 30 JJEARN CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(S(=O)(=O)NN)cc1 ZINC000101016121 569779446 /nfs/dbraw/zinc/77/94/46/569779446.db2.gz YGLICIAXAMHSAH-UHFFFAOYSA-N 0 0 489.748 4.940 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 ZINC000101069888 569781050 /nfs/dbraw/zinc/78/10/50/569781050.db2.gz XEVKDMPRAMGAJP-LFVOPCPISA-N 0 0 483.274 4.572 50 30 JJEARN COc1cccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CCN(c3cccc(C)c3C)CC2)c1 ZINC000037008953 569781174 /nfs/dbraw/zinc/78/11/74/569781174.db2.gz OFQBXPNFZIEYSF-UHFFFAOYSA-N 0 0 472.589 4.610 50 30 JJEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)s1 ZINC000101101348 569782954 /nfs/dbraw/zinc/78/29/54/569782954.db2.gz LMUTUYOJHQLZBG-GHNGSUTGSA-N 0 0 484.375 4.539 50 30 JJEARN COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)ccc1OC(C)C ZINC000101140820 569784314 /nfs/dbraw/zinc/78/43/14/569784314.db2.gz JNTPJNCSQPJISM-UHFFFAOYSA-N 0 0 457.530 4.686 50 30 biogenic JJEARN CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@H]2OC(C)(C)O[C@H]2[C@H](OCc2cccc(Cl)c2)C1 ZINC000037422152 569788734 /nfs/dbraw/zinc/78/87/34/569788734.db2.gz FHLPMPDHZTTYLQ-CHQSNSNVSA-N 0 0 499.007 4.502 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000101287384 569789546 /nfs/dbraw/zinc/78/95/46/569789546.db2.gz ZYIDGMHSRRZKRX-AYWGPLOBSA-N 0 0 477.948 4.613 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000101287817 569789734 /nfs/dbraw/zinc/78/97/34/569789734.db2.gz VFNHVTUZGUHSHM-ZHHPLPSFSA-N 0 0 477.948 4.613 50 30 JJEARN CCOc1c(Br)cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc1OC ZINC000101358769 569794276 /nfs/dbraw/zinc/79/42/76/569794276.db2.gz WJVVXKAOCVYPIS-UHFFFAOYSA-N 0 0 494.345 4.628 50 30 JJEARN COc1ccc(Br)cc1-c1cc2n(c(=N)c1C#N)CCc1cc(OC)c(OC)cc1-2 ZINC000101362173 569794389 /nfs/dbraw/zinc/79/43/89/569794389.db2.gz ZHQQARHSOVPGRK-UHFFFAOYSA-N 0 0 466.335 4.518 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@@H](C)CC)N2[C@@H]1c1ccc(C)cc1C ZINC000101384883 569795467 /nfs/dbraw/zinc/79/54/67/569795467.db2.gz JZXSWNFFCQLROG-GAJHUEQPSA-N 0 0 453.608 4.912 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@@H](C)CC)N2[C@H]1c1ccccc1Cl ZINC000101389725 569795830 /nfs/dbraw/zinc/79/58/30/569795830.db2.gz VZIPGUDXTWMLSM-QKKBWIMNSA-N 0 0 459.999 4.949 50 30 JJEARN C=CCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@@H](c1cccc(C)c1)N(C(=O)c1ccccc1)CC2 ZINC000037606147 569798795 /nfs/dbraw/zinc/79/87/95/569798795.db2.gz PDRVBCBQLQBRPE-JIPXPUAJSA-N 0 0 454.570 4.852 50 30 JJEARN C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(=O)c1ccccc1)CC2 ZINC000037606145 569798883 /nfs/dbraw/zinc/79/88/83/569798883.db2.gz PDRVBCBQLQBRPE-IDISGSTGSA-N 0 0 454.570 4.852 50 30 JJEARN C=CCNC(=O)c1csc(COc2ccc3c(c2)[C@@H](c2cccc(C)c2)N(C(=O)CC)CC3)n1 ZINC000037606117 569798926 /nfs/dbraw/zinc/79/89/26/569798926.db2.gz FMYZLKWVIGUODZ-AREMUKBSSA-N 0 0 475.614 4.830 50 30 JJEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@H](c2cccc(C)c2)N(C(=O)CC)CC3)o1 ZINC000037610840 569799351 /nfs/dbraw/zinc/79/93/51/569799351.db2.gz ZSWLQCQVLRWIQQ-MHZLTWQESA-N 0 0 458.558 4.967 50 30 JJEARN CCCCOc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cccc(C#N)c5)n4ccn3n2)cc1 ZINC000038486884 569801692 /nfs/dbraw/zinc/80/16/92/569801692.db2.gz MMXDTXVCCXWAOH-UHFFFAOYSA-N 0 0 497.584 4.825 50 30 JJEARN N#Cc1c2c(sc1N1C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C1=O)CCCC2 ZINC000101688480 569802915 /nfs/dbraw/zinc/80/29/15/569802915.db2.gz XZNBMIFJAYRVKG-RJGXRXQPSA-N 0 0 455.539 4.550 50 30 JJEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 ZINC000101916228 569807738 /nfs/dbraw/zinc/80/77/38/569807738.db2.gz BJKCWLHCIBPGJA-WQWSHVPRSA-N 0 0 495.616 4.964 50 30 JJEARN CCCCCCCCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000102295978 569812173 /nfs/dbraw/zinc/81/21/73/569812173.db2.gz VEBSHQCGXQQICE-AIHSCRRRSA-N 0 0 450.587 4.675 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000102863152 569825235 /nfs/dbraw/zinc/82/52/35/569825235.db2.gz SUDWOICXUZMUTQ-GHNGSUTGSA-N 0 0 464.743 4.561 50 30 JJEARN Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]2[C@@H]1c1cccs1 ZINC000102863265 569825347 /nfs/dbraw/zinc/82/53/47/569825347.db2.gz ODKVWSKHQDRQMD-FKBYEOEOSA-N 0 0 475.595 4.920 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102876173 569826513 /nfs/dbraw/zinc/82/65/13/569826513.db2.gz OMKKWMFWKTZHOM-YDJIHCHBSA-N 0 0 464.345 4.769 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000102927651 569826964 /nfs/dbraw/zinc/82/69/64/569826964.db2.gz WPMSJTJNVJOYBV-NPJIAGGLSA-N 0 0 489.572 4.501 50 30 JJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102933306 569829028 /nfs/dbraw/zinc/82/90/28/569829028.db2.gz UFPZKZASTGQZFL-NXLSWJSLSA-N 0 0 473.573 4.701 50 30 JJEARN CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)c3sc(-c4ccccc4)cc3C)nc2c1 ZINC000103061139 569832417 /nfs/dbraw/zinc/83/24/17/569832417.db2.gz MCZOETQYSMTNRT-AQTBWJFISA-N 0 0 453.541 4.615 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000103854547 569838389 /nfs/dbraw/zinc/83/83/89/569838389.db2.gz JYUWYXGQLDPIGI-AYWGPLOBSA-N 0 0 475.472 4.637 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000103854631 569838592 /nfs/dbraw/zinc/83/85/92/569838592.db2.gz LEYBGICQBAQZDR-NXLSWJSLSA-N 0 0 487.508 4.507 50 30 JJEARN CCOc1ccc(C(=O)N/C(=N/c2cccc(Cl)c2)NCc2ccncc2)cc1OCC ZINC000045939768 569840312 /nfs/dbraw/zinc/84/03/12/569840312.db2.gz SCXRHOLUFIKSAP-UHFFFAOYSA-N 0 0 452.942 4.740 50 30 JJEARN CCCCOc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(C#N)cc5)n4ccn3n2)cc1 ZINC000045971787 569841620 /nfs/dbraw/zinc/84/16/20/569841620.db2.gz JYAZLARUMNULDX-UHFFFAOYSA-N 0 0 497.584 4.825 50 30 JJEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000104137405 569841841 /nfs/dbraw/zinc/84/18/41/569841841.db2.gz OEBVQEJJJNANAW-ZHHPLPSFSA-N 0 0 479.916 4.992 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(Br)cc2)cc1 ZINC000046125415 569844739 /nfs/dbraw/zinc/84/47/39/569844739.db2.gz SCYPEZWBAMMQBS-UHFFFAOYSA-N 0 0 453.340 4.641 50 30 JJEARN COc1c2c(cc3c1C=C(C(=O)c1ccc(NC(=O)Nc4ccccc4)cc1)N(C)CC3)OCO2 ZINC000049543190 569848476 /nfs/dbraw/zinc/84/84/76/569848476.db2.gz LTPDUASGMACPPN-UHFFFAOYSA-N 0 0 471.513 4.780 50 30 biogenic JJEARN N#Cc1ccc(OCCOC(=O)c2cccnc2SCC(=O)Nc2ccccc2OC(F)F)cc1 ZINC000049574644 569848842 /nfs/dbraw/zinc/84/88/42/569848842.db2.gz ROYATWMEWKBEHQ-UHFFFAOYSA-N 0 0 499.495 4.521 50 30 JJEARN COc1ccc([C@H](C#N)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3Sc3ccccc3)CC2)cc1 ZINC000049574679 569848846 /nfs/dbraw/zinc/84/88/46/569848846.db2.gz SFYQSFXASMYMPM-DEOSSOPVSA-N 0 0 488.569 4.777 50 30 JJEARN C=CCC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)Cc1ccco1 ZINC000105003290 569849124 /nfs/dbraw/zinc/84/91/24/569849124.db2.gz VHKVADFIVDCKPQ-NVQXNPDNSA-N 0 0 494.657 4.984 50 30 JJEARN COc1cc2c(cc1OC)[C@@H](CC#N)N(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]13)CC2 ZINC000105381397 569852995 /nfs/dbraw/zinc/85/29/95/569852995.db2.gz BLVNXMPBYFIFNR-PGEHCYGCSA-N 0 0 464.606 4.831 50 30 biogenic JJEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1cccc2ccccc21 ZINC000106340744 569854035 /nfs/dbraw/zinc/85/40/35/569854035.db2.gz GXIZBLKOFGGQGM-QLBJFCOMSA-N 0 0 480.520 4.837 50 30 JJEARN CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](SC(=NC#N)Nc3ccccc3Cl)C2=O)cc1 ZINC000113561783 569861882 /nfs/dbraw/zinc/86/18/82/569861882.db2.gz MKZPJYLCEGEESR-LJQANCHMSA-N 0 0 484.965 4.611 50 30 JJEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000169617253 569868312 /nfs/dbraw/zinc/86/83/12/569868312.db2.gz IMNFLFPNACHJLM-VJBWXMMDSA-N 0 0 487.350 4.756 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)CC ZINC000169677839 569868969 /nfs/dbraw/zinc/86/89/69/569868969.db2.gz PXHGVYUAWJOPQH-XUZZJYLKSA-N 0 0 456.652 4.635 50 30 JJEARN Cc1ccc(-c2c3c(N)c(C(=O)Nc4ccc(C(F)(F)F)cn4)sc3nc(N)c2C#N)cc1 ZINC000215712534 569877533 /nfs/dbraw/zinc/87/75/33/569877533.db2.gz HNIJAYSIYJFZPH-UHFFFAOYSA-N 0 0 468.464 4.974 50 30 JJEARN N#Cc1c(N)nc(SCC(=O)Nc2ccc(C(F)(F)F)cn2)c(C#N)c1-c1ccc(Cl)cc1 ZINC000215712027 569877539 /nfs/dbraw/zinc/87/75/39/569877539.db2.gz CUBXBJRDEYGENI-UHFFFAOYSA-N 0 0 488.882 4.872 50 30 JJEARN COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5ccccc5n(C)c3=O)CC(=O)O4)C2=O)cc1 ZINC000217784198 569881481 /nfs/dbraw/zinc/88/14/81/569881481.db2.gz XUCBNNRRMZFMHH-FINLKQIMSA-N 0 0 479.488 4.604 50 30 JJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccccc2)CC(=O)O3)C1=O ZINC000218035869 569882543 /nfs/dbraw/zinc/88/25/43/569882543.db2.gz HTHDZHPTSYAGDF-OMMIQNFISA-N 0 0 458.466 4.770 50 30 JJEARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cc(OC)c(OC)cc2OC)C4=O)cc1 ZINC000218064979 569882652 /nfs/dbraw/zinc/88/26/52/569882652.db2.gz NUVFVGKJFZEAQZ-OGBFJMLUSA-N 0 0 488.492 4.778 50 30 JJEARN COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cc(OC)c(OC)cc2OC)C4=O)cc1 ZINC000218065057 569882671 /nfs/dbraw/zinc/88/26/71/569882671.db2.gz NUVFVGKJFZEAQZ-QVHMZZSFSA-N 0 0 488.492 4.778 50 30 JJEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCCO5)CC(=O)O4)C2=O)c1OC ZINC000218108609 569882770 /nfs/dbraw/zinc/88/27/70/569882770.db2.gz VXONNUMTVBYYMG-VLZFXTDASA-N 0 0 486.476 4.532 50 30 JJEARN CCCCOc1cccc(N2C(=NC(=O)[C@H](CC)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000245256868 570060511 /nfs/dbraw/zinc/06/05/11/570060511.db2.gz UIVBODYCOITOQR-SFWBUBEBSA-N 0 0 486.659 4.661 50 30 JJEARN C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000245280024 570061753 /nfs/dbraw/zinc/06/17/53/570061753.db2.gz MJGPIRUJWXXEFI-AOYPEHQESA-N 0 0 495.595 4.657 50 30 JJEARN C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000245324841 570064049 /nfs/dbraw/zinc/06/40/49/570064049.db2.gz AHVKCAGDQPGHOF-ZOCZFRKYSA-N 0 0 454.983 4.804 50 30 JJEARN COC(=O)[C@@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000247845064 570069904 /nfs/dbraw/zinc/06/99/04/570069904.db2.gz PJPFYYLRXGXFRX-BCCVMWATSA-N 0 0 479.492 4.528 50 30 JJEARN CCOCCCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)SC1=Nc1cc(C)cc(C)c1 ZINC000252452849 570080882 /nfs/dbraw/zinc/08/08/82/570080882.db2.gz ICSANSFNGXLLNV-NRFANRHFSA-N 0 0 484.578 4.599 50 30 JJEARN COc1ccccc1N1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)SC1=NC(=O)c1ccccc1 ZINC000252590375 570083996 /nfs/dbraw/zinc/08/39/96/570083996.db2.gz ASDMBNHVMJPNAF-QHYWDVEYSA-N 0 0 499.592 4.849 50 30 JJEARN CC(C)c1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(I)cc2)cc1 ZINC000252593679 570084275 /nfs/dbraw/zinc/08/42/75/570084275.db2.gz BLPTYOYMFDAKKI-UHFFFAOYSA-N 0 0 499.316 4.930 50 30 JJEARN O=C1C(=Nc2cccc(Br)c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1 ZINC000252608306 570085702 /nfs/dbraw/zinc/08/57/02/570085702.db2.gz HIKJORXPFACJBN-UHFFFAOYSA-N 0 0 493.380 4.835 50 30 JJEARN Cc1ccc(Nc2nc(N=NCc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1Cl ZINC000252614906 570086470 /nfs/dbraw/zinc/08/64/70/570086470.db2.gz JNCCKBBTOUWSGV-UHFFFAOYSA-N 0 0 458.353 4.513 50 30 JJEARN COCCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2Br)SC1=Nc1ccccc1 ZINC000252620331 570087180 /nfs/dbraw/zinc/08/71/80/570087180.db2.gz MBZLZGNSFBBVMA-PXWOKZSGSA-N 0 0 477.380 4.717 50 30 JJEARN CCN1C(=O)/C(=C/c2cc(I)c(OC)c(OC)c2)SC1=Nc1ccccc1 ZINC000252622089 570087593 /nfs/dbraw/zinc/08/75/93/570087593.db2.gz NOJYNUFNFGYQEI-OYBLBNEUSA-N 0 0 494.354 4.932 50 30 JJEARN CCN1C(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)SC1=Nc1ccc(C(=O)OC)cc1 ZINC000252623987 570087891 /nfs/dbraw/zinc/08/78/91/570087891.db2.gz PDRRHSQLXYHKDW-GIFQUSADSA-N 0 0 488.407 4.926 50 30 JJEARN Brc1ccc(CC=CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000252625158 570088187 /nfs/dbraw/zinc/08/81/87/570088187.db2.gz QELOVIDKODOURN-ALUGPRJJSA-N 0 0 470.419 4.726 50 30 JJEARN COCCN1C(=O)/C(=C\c2ccc(OC)c(I)c2)SC1=Nc1ccccc1 ZINC000252632391 570089527 /nfs/dbraw/zinc/08/95/27/570089527.db2.gz VSMFVEOAKLQBDC-RAYXNOPOSA-N 0 0 494.354 4.550 50 30 JJEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3cc(C)n(-c4cccnc4)c3C)C(=O)N2C)cc1 ZINC000252634175 570089624 /nfs/dbraw/zinc/08/96/24/570089624.db2.gz WKTPHHXYVSTBIA-KFEXUMGBSA-N 0 0 460.559 4.900 50 30 JJEARN COc1ccc(Nc2nc(N=NCc3ccccc3OC)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000252634381 570089709 /nfs/dbraw/zinc/08/97/09/570089709.db2.gz WNBLDWWFSXBJGI-UHFFFAOYSA-N 0 0 486.492 4.730 50 30 JJEARN CC[NH+]1CCN(c2ccc(N=Cc3cc(Br)c([O-])c(Br)c3)cc2)CC1 ZINC000252636085 570090002 /nfs/dbraw/zinc/09/00/02/570090002.db2.gz XDPWOQSFSUSBBG-UHFFFAOYSA-N 0 0 467.205 4.810 50 30 JJEARN CCN1C(=O)/C(=C\c2cc(OC)c(O)cc2Br)SC1=Nc1ccc(OC)cc1 ZINC000252642905 570090697 /nfs/dbraw/zinc/09/06/97/570090697.db2.gz ZQTYVTBNDTWCHB-IDZYDBAESA-N 0 0 463.353 4.796 50 30 JJEARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(OC)c2OC)C4=O)cc1 ZINC000253411571 570097677 /nfs/dbraw/zinc/09/76/77/570097677.db2.gz OULVWMVMAXIHAC-CVHFWEDTSA-N 0 0 488.492 4.778 50 30 JJEARN CCOC(=O)[C@@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(OC(C)=O)cc2)[C@H]1c1ccco1 ZINC000253487016 570099725 /nfs/dbraw/zinc/09/97/25/570099725.db2.gz CTCYTGUEYIQDTL-JMDODURXSA-N 0 0 496.519 4.529 50 30 JJEARN CCOC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(OC(C)=O)cc2)[C@H]1c1ccco1 ZINC000253487015 570099727 /nfs/dbraw/zinc/09/97/27/570099727.db2.gz CTCYTGUEYIQDTL-BVXNIFABSA-N 0 0 496.519 4.529 50 30 JJEARN CC(NN=C1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)=C1C(=O)C=C(C)OC1=O ZINC000253503967 570102625 /nfs/dbraw/zinc/10/26/25/570102625.db2.gz DMNRTWGZPCGAPI-WNFBXASISA-N 0 0 452.595 4.559 50 30 JJEARN CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533749 570103423 /nfs/dbraw/zinc/10/34/23/570103423.db2.gz QNQACIGXQHKRNE-SRBHMCLOSA-N 0 0 480.653 4.609 50 30 JJEARN Cc1cccc(C)c1-n1c(=O)c(=Cc2ccc(C(C)C)cc2)sc1=C(C#N)C(=O)NC1CCCCC1 ZINC000254569589 570105979 /nfs/dbraw/zinc/10/59/79/570105979.db2.gz SRENCVFKJSVWGX-UHFFFAOYSA-N 0 0 499.680 4.591 50 30 JJEARN COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CC[NH+](C)CC4)c(OC)cc32)c1 ZINC000257354831 570153390 /nfs/dbraw/zinc/15/33/90/570153390.db2.gz AMBOYLXXROQMET-UHFFFAOYSA-N 0 0 496.011 4.537 50 30 JJEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C1=O)cn2C ZINC000263584942 570170866 /nfs/dbraw/zinc/17/08/66/570170866.db2.gz CHVAKBRBTGAHCH-FLOKNMQNSA-N 0 0 467.477 4.950 50 30 JJEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2coc4ccccc4c2=O)CC(=O)O3)C1=O ZINC000263585145 570170951 /nfs/dbraw/zinc/17/09/51/570170951.db2.gz FOJOBXYGSSCTEG-NVIPHDJISA-N 0 0 466.445 4.859 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc(OC)c(OC)cc3OC)CC(=O)O4)C2=O)cc1 ZINC000263585437 570171108 /nfs/dbraw/zinc/17/11/08/570171108.db2.gz INGGWUPZFNEDJH-BGMKMGARSA-N 0 0 488.492 4.778 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc(OC)c5c(c3)OCCO5)CC(=O)O4)C2=O)cc1 ZINC000263585988 570171443 /nfs/dbraw/zinc/17/14/43/570171443.db2.gz OPQSJWKZHWMDKI-POJBONIESA-N 0 0 486.476 4.532 50 30 JJEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3ccncc3)CC(=O)O4)C1=O)cn2C ZINC000263586226 570171625 /nfs/dbraw/zinc/17/16/25/570171625.db2.gz RLMTWHHEZAKNKK-XMHNKCIGSA-N 0 0 452.466 4.639 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccccc5n(C)c3=O)CC(=O)O4)C2=O)cc1 ZINC000263586777 570172053 /nfs/dbraw/zinc/17/20/53/570172053.db2.gz XUCBNNRRMZFMHH-GEUHTFEZSA-N 0 0 479.488 4.604 50 30 JJEARN CC(C)(C)[C@@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)C2C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000334158617 570184374 /nfs/dbraw/zinc/18/43/74/570184374.db2.gz XNFXVFMAWKASQX-WYVBUKFHSA-N 0 0 480.677 4.680 50 30 JJEARN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O ZINC000000981111 193996524 /nfs/dbraw/zinc/99/65/24/193996524.db2.gz ZBDNESXYRNDKOQ-YSUUHWHMSA-N 0 0 459.527 4.549 50 30 JJEARN C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000001050772 194010150 /nfs/dbraw/zinc/01/01/50/194010150.db2.gz NRIALKIKKKHZFU-LJQANCHMSA-N 0 0 493.416 4.535 50 30 JJEARN COc1ccc(-c2csc(NC(=O)c3cc4cccc(OC)c4oc3=O)c2C#N)cc1OC ZINC000001021586 194004339 /nfs/dbraw/zinc/00/43/39/194004339.db2.gz FGHNLGCQVGORNH-UHFFFAOYSA-N 0 0 462.483 4.671 50 30 JJEARN CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001134017 194040987 /nfs/dbraw/zinc/04/09/87/194040987.db2.gz GAYFKTHMVIWGHV-OAQYLSRUSA-N 0 0 457.958 4.865 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)cc1F ZINC000001134891 194041677 /nfs/dbraw/zinc/04/16/77/194041677.db2.gz BVWQEDBGNWBFKX-NRFANRHFSA-N 0 0 497.320 4.770 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n([C@@H](C)COC)c2C)nc2sc(C)c(C)c2c1=O ZINC000002623919 194162741 /nfs/dbraw/zinc/16/27/41/194162741.db2.gz KFVMFKAQMOZPKU-AWEZNQCLSA-N 0 0 459.637 4.862 50 30 JJEARN C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nc(C)c(C(=O)OCC)s3)nc21 ZINC000002751062 194165510 /nfs/dbraw/zinc/16/55/10/194165510.db2.gz MNKTZTXSGHHQFX-MRXNPFEDSA-N 0 0 496.618 4.617 50 30 JJEARN Cc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000002887664 194167443 /nfs/dbraw/zinc/16/74/43/194167443.db2.gz ZRLXLEDVUWWZOH-UHFFFAOYSA-N 0 0 453.951 4.549 50 30 JJEARN CC1(C)Cc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)c(C#N)c(-c3ccccc3)c2C(=O)C1 ZINC000002890664 194167496 /nfs/dbraw/zinc/16/74/96/194167496.db2.gz WQLLXAKAGRCJOM-UHFFFAOYSA-N 0 0 499.592 4.913 50 30 JJEARN COc1ccc(CCn2c(SCc3ccccc3C#N)nc3ccsc3c2=O)cc1OC ZINC000002909245 194168620 /nfs/dbraw/zinc/16/86/20/194168620.db2.gz VZZAKSXPDQCEEP-UHFFFAOYSA-N 0 0 463.584 4.882 50 30 JJEARN CCCCCCCNC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(NC(C)=O)c1 ZINC000003008239 194202899 /nfs/dbraw/zinc/20/28/99/194202899.db2.gz UPDIFTTVZPLYKW-UHFFFAOYSA-N 0 0 450.988 4.831 50 30 JJEARN CCOC(=O)c1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000003041548 194215461 /nfs/dbraw/zinc/21/54/61/194215461.db2.gz VNWVTUSNFNUKKC-SLMZUGIISA-N 0 0 492.988 4.754 50 30 JJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000003102799 194225876 /nfs/dbraw/zinc/22/58/76/194225876.db2.gz TYKJZILCBOKUTE-QHCPKHFHSA-N 0 0 486.565 4.949 50 30 JJEARN 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JMQAHSVTOJNINL-DEOSSOPVSA-N 0 0 498.988 4.808 50 30 JJEARN C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 ZINC000003643341 519059991 /nfs/dbraw/zinc/05/99/91/519059991.db2.gz GDGDOILIESTIFZ-HXUWFJFHSA-N 0 0 488.521 4.659 50 30 JJEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)c1 ZINC000009158217 519060284 /nfs/dbraw/zinc/06/02/84/519060284.db2.gz BAKDPWZBGABWNN-LJQANCHMSA-N 0 0 465.918 4.921 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 ZINC000009124644 519061058 /nfs/dbraw/zinc/06/10/58/519061058.db2.gz JYCHXMMPZYTZMJ-OYHNWAKOSA-N 0 0 474.538 4.814 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009424081 519061956 /nfs/dbraw/zinc/06/19/56/519061956.db2.gz UNHSMQQKJQVGSO-QYBDOPJKSA-N 0 0 482.536 4.748 50 30 JJEARN C=CCOc1ccccc1CN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)OCO2 ZINC000014628691 519067834 /nfs/dbraw/zinc/06/78/34/519067834.db2.gz YBPLPGHXEGIKIR-UHFFFAOYSA-N 0 0 477.513 4.853 50 30 JJEARN C=CCSc1nnc(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)s1 ZINC000009127722 519086533 /nfs/dbraw/zinc/08/65/33/519086533.db2.gz PLMKJIPBKHMBKL-QGZVFWFLSA-N 0 0 458.996 4.970 50 30 JJEARN C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1SCCN1C(=O)c2ccccc2C1=O ZINC000000628211 519154346 /nfs/dbraw/zinc/15/43/46/519154346.db2.gz QLCOVLBQLSMKOB-UHFFFAOYSA-N 0 0 473.579 4.699 50 30 JJEARN C=CCn1c(=O)c2c(C3CC3)csc2nc1S[C@@H]1CCCCN(C(=O)c2ccc(F)cc2)C1=O ZINC000009507631 519155408 /nfs/dbraw/zinc/15/54/08/519155408.db2.gz WMNOSHRCECINBV-LJQANCHMSA-N 0 0 497.617 4.974 50 30 JJEARN C=CCn1c(=O)c2c(nc1SCc1cc([N+](=O)[O-])cc3c1OCOC3)sc1c2CCCC1 ZINC000003308569 519156013 /nfs/dbraw/zinc/15/60/13/519156013.db2.gz MUBABXYBQALZLP-UHFFFAOYSA-N 0 0 471.560 4.590 50 30 JJEARN C=CCn1c(=O)c2ccccc2nc1S[C@H]1CCCCN(C(=O)c2ccc(Cl)cc2)C1=O ZINC000015231176 519160720 /nfs/dbraw/zinc/16/07/20/519160720.db2.gz MRLRJYOPFOWPOA-FQEVSTJZSA-N 0 0 467.978 4.550 50 30 JJEARN C=CCn1c(CN(C(=O)Nc2ccc(C)cc2)C2CC2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031909 519177889 /nfs/dbraw/zinc/17/78/89/519177889.db2.gz SJPXZMBBWFGXHT-UHFFFAOYSA-N 0 0 464.591 4.548 50 30 JJEARN C=CCn1c(COc2c(C)cccc2C)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 ZINC000009303697 519183353 /nfs/dbraw/zinc/18/33/53/519183353.db2.gz UJTNWLUZEBATLH-KRWDZBQOSA-N 0 0 466.563 4.508 50 30 JJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(F)c(F)c1 ZINC000002332248 519185215 /nfs/dbraw/zinc/18/52/15/519185215.db2.gz FRAJKXOVROSJIB-UHFFFAOYSA-N 0 0 450.898 4.706 50 30 JJEARN C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1cc(=O)oc2cc3c(cc12)CCC3 ZINC000009666429 519186830 /nfs/dbraw/zinc/18/68/30/519186830.db2.gz QTRVYWNWKJOTLS-UHFFFAOYSA-N 0 0 475.570 4.939 50 30 JJEARN C=CCn1c(SCC(=O)N(CC)Cc2ccc(Br)s2)nnc1-c1ccoc1C ZINC000023262768 519200078 /nfs/dbraw/zinc/20/00/78/519200078.db2.gz CREZFDOKWPCPOQ-UHFFFAOYSA-N 0 0 481.441 4.997 50 30 JJEARN C=CCn1c(SCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccc(Cl)cc1 ZINC000009467875 519206773 /nfs/dbraw/zinc/20/67/73/519206773.db2.gz KWDNGQBESXPGTQ-UHFFFAOYSA-N 0 0 484.025 4.557 50 30 JJEARN C=CCn1c(SCC(=O)N[C@@H](C)c2cc3ccccc3o2)nnc1[C@@H]1COc2ccccc2O1 ZINC000009580285 519209055 /nfs/dbraw/zinc/20/90/55/519209055.db2.gz ZPMQDOLRBRPSRL-AOMKIAJQSA-N 0 0 476.558 4.692 50 30 JJEARN C=CCn1c(SCC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)nc2ccccc2c1=O ZINC000009873595 519209087 /nfs/dbraw/zinc/20/90/87/519209087.db2.gz BTGIBXIBMXVEHB-DEOSSOPVSA-N 0 0 455.583 4.775 50 30 JJEARN C=CCn1c(SCC(=O)N[C@H](Cc2ccccc2)c2ccccc2)nc2ccccc2c1=O ZINC000009873597 519209555 /nfs/dbraw/zinc/20/95/55/519209555.db2.gz BTGIBXIBMXVEHB-XMMPIXPASA-N 0 0 455.583 4.775 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccn1 ZINC000002522403 519211139 /nfs/dbraw/zinc/21/11/39/519211139.db2.gz KJCRUYLRODDIPR-UHFFFAOYSA-N 0 0 453.877 4.929 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1C12CC3CC(CC(C3)C1)C2 ZINC000014945344 519214079 /nfs/dbraw/zinc/21/40/79/519214079.db2.gz YOIQVRGECPEDBH-UHFFFAOYSA-N 0 0 467.595 4.879 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@H]1COc2ccccc2O1 ZINC000013117388 519220271 /nfs/dbraw/zinc/22/02/71/519220271.db2.gz RMLPLQRGWAZHMS-JOCHJYFZSA-N 0 0 458.543 4.861 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cccc3ccccc32)nnc1[C@@H]1COc2ccccc2O1 ZINC000008897487 519222356 /nfs/dbraw/zinc/22/23/56/519222356.db2.gz AGGHKGRFEBYISR-QFIPXVFZSA-N 0 0 458.543 4.861 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000002886845 519222738 /nfs/dbraw/zinc/22/27/38/519222738.db2.gz PWPIRIMEESCNDN-UHFFFAOYSA-N 0 0 467.572 4.952 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccccc1OC ZINC000009307346 519224602 /nfs/dbraw/zinc/22/46/02/519224602.db2.gz OKUHBOCKYZMGKT-UHFFFAOYSA-N 0 0 459.369 4.633 50 30 JJEARN C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2scc(-c3ccco3)c2c1=O ZINC000014729601 519232208 /nfs/dbraw/zinc/23/22/08/519232208.db2.gz CZBVORMKSULVHS-UHFFFAOYSA-N 0 0 468.556 4.896 50 30 JJEARN C=CCn1c(SCc2cn3c(n2)nc(C)cc3C)nc2sc3c(c2c1=O)CCCCC3 ZINC000009403799 519244909 /nfs/dbraw/zinc/24/49/09/519244909.db2.gz CRINRYYBVVEPOX-UHFFFAOYSA-N 0 0 451.621 4.865 50 30 JJEARN C=CCn1c(SCc2nc(-c3ccc(OC)c(OC)c3)no2)nc2cc(Cl)ccc2c1=O ZINC000012798097 519247358 /nfs/dbraw/zinc/24/73/58/519247358.db2.gz QGMLFYVVITVWMF-UHFFFAOYSA-N 0 0 470.938 4.595 50 30 JJEARN C=CCn1c(SCc2nnc(SCC(C)=O)n2-c2ccccc2)nnc1-c1ccccc1 ZINC000001034209 519248801 /nfs/dbraw/zinc/24/88/01/519248801.db2.gz JGWOUXBPYZXQPH-UHFFFAOYSA-N 0 0 462.604 4.685 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCCC3 ZINC000003516203 519251897 /nfs/dbraw/zinc/25/18/97/519251897.db2.gz KLNDZDKYVKMGRU-AWEZNQCLSA-N 0 0 455.605 4.651 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1ccc(Br)cc1 ZINC000003399574 519252278 /nfs/dbraw/zinc/25/22/78/519252278.db2.gz RJXOVFNSBFGTPR-AWEZNQCLSA-N 0 0 468.380 4.885 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nc2sc(C)c(C)c2c1=O ZINC000009403102 519256833 /nfs/dbraw/zinc/25/68/33/519256833.db2.gz NMWMJNXZBKHWPW-GFCCVEGCSA-N 0 0 478.983 4.942 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2scc(C3CC3)c2c1=O ZINC000022148823 519258458 /nfs/dbraw/zinc/25/84/58/519258458.db2.gz DLPBPEMLGULMEZ-CYBMUJFWSA-N 0 0 471.604 4.616 50 30 JJEARN C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nnc(C(C)C)s3)nc21 ZINC000002746303 519265004 /nfs/dbraw/zinc/26/50/04/519265004.db2.gz HKERDHOGNOALBA-OAHLLOKOSA-N 0 0 453.597 4.650 50 30 JJEARN C=CCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NC(=O)c1cccc(Br)c1 ZINC000001180217 519272066 /nfs/dbraw/zinc/27/20/66/519272066.db2.gz FBSZHTOGXNDDHN-UHFFFAOYSA-N 0 0 479.334 4.962 50 30 JJEARN C=CCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000001186702 519272350 /nfs/dbraw/zinc/27/23/50/519272350.db2.gz SNRKCVJSKITBOW-OUKQBFOZSA-N 0 0 471.473 4.507 50 30 JJEARN CC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000009041407 519352655 /nfs/dbraw/zinc/35/26/55/519352655.db2.gz PGWSHIOZPNPVJD-XTCLZLMSSA-N 0 0 458.503 4.949 50 30 JJEARN CC(=O)N(c1ccc(C(C)C)c(C)c1)C1=C(N2C[C@@H](C)O[C@H](C)C2)C(=O)c2ccccc2C1=O ZINC000004105631 519472865 /nfs/dbraw/zinc/47/28/65/519472865.db2.gz VQRYVBFIOLMVIE-RTBURBONSA-N 0 0 460.574 4.871 50 30 JJEARN CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000002327837 519750478 /nfs/dbraw/zinc/75/04/78/519750478.db2.gz NBRDAGHWUYXIBE-LJQANCHMSA-N 0 0 483.494 4.534 50 30 JJEARN CC(=O)Oc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000001193842 519759362 /nfs/dbraw/zinc/75/93/62/519759362.db2.gz FAZOQLCWZUVIKA-RUZDIDTESA-N 0 0 459.542 4.959 50 30 JJEARN CCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 ZINC000036037383 519893661 /nfs/dbraw/zinc/89/36/61/519893661.db2.gz KLZFHBOXQSQEFN-URZJWIJPSA-N 0 0 494.613 4.637 50 30 JJEARN CCN(C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cccc2ccccc21 ZINC000009540657 519897068 /nfs/dbraw/zinc/89/70/68/519897068.db2.gz LXFZZBCVLTYOFO-UHFFFAOYSA-N 0 0 490.050 4.958 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000002055271 519972073 /nfs/dbraw/zinc/97/20/73/519972073.db2.gz RDDCESRMUFWCIN-MHZLTWQESA-N 0 0 491.584 4.822 50 30 JJEARN CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000033354966 519991061 /nfs/dbraw/zinc/99/10/61/519991061.db2.gz BCBXIZVXFGHNKM-DNVJHFABSA-N 0 0 480.646 4.518 50 30 biogenic JJEARN CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000008980285 520096653 /nfs/dbraw/zinc/09/66/53/520096653.db2.gz FMARDDZQERFWOT-JOCHJYFZSA-N 0 0 457.578 4.687 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000010128058 520257436 /nfs/dbraw/zinc/25/74/36/520257436.db2.gz PHIAGSAJAGPPHK-GOSISDBHSA-N 0 0 472.328 4.831 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1cccnc1)[C@H]2c1ccco1 ZINC000014606325 520264829 /nfs/dbraw/zinc/26/48/29/520264829.db2.gz LTVCCOMQOUMARF-SANMLTNESA-N 0 0 456.546 4.607 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)CCC1CCCCC1)(C(F)(F)F)C(=O)N2Cc1cccnc1 ZINC000012402197 520287865 /nfs/dbraw/zinc/28/78/65/520287865.db2.gz WZQWTPLXWIWQMK-VWLOTQADSA-N 0 0 491.554 4.845 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2Cc1ccccc1 ZINC000009463831 520288612 /nfs/dbraw/zinc/28/86/12/520288612.db2.gz GEAHRHCWKYNWNF-DEOSSOPVSA-N 0 0 474.454 4.542 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1cccnc1)(C(F)(F)F)C(=O)N2c1ccc(F)c(Cl)c1 ZINC000012402210 520290923 /nfs/dbraw/zinc/29/09/23/520290923.db2.gz WEJJBWVLOZYHKM-JOCHJYFZSA-N 0 0 495.860 4.595 50 30 JJEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009428643 520331671 /nfs/dbraw/zinc/33/16/71/520331671.db2.gz BBVSLNKEAWKLQC-DEOSSOPVSA-N 0 0 458.514 4.658 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000009271369 520421883 /nfs/dbraw/zinc/42/18/83/520421883.db2.gz ZIXVORFFJIKRTC-HSZRJFAPSA-N 0 0 479.964 4.994 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000016737360 520431597 /nfs/dbraw/zinc/43/15/97/520431597.db2.gz HWUVSIXRVSSMSU-DEOSSOPVSA-N 0 0 477.513 4.864 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000009065261 520432138 /nfs/dbraw/zinc/43/21/38/520432138.db2.gz VISHGWUZCKHWAP-FQEVSTJZSA-N 0 0 492.553 4.810 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000009233513 520432588 /nfs/dbraw/zinc/43/25/88/520432588.db2.gz JWJSBAKAJRFZOI-DEOSSOPVSA-N 0 0 458.514 4.658 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009424060 520470052 /nfs/dbraw/zinc/47/00/52/520470052.db2.gz GFFMRZOELPOCND-DWXRJYCRSA-N 0 0 484.552 4.972 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009424273 520472353 /nfs/dbraw/zinc/47/23/53/520472353.db2.gz RYUPGGPHUVLNIE-DEOSSOPVSA-N 0 0 475.497 4.618 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000020609429 520502733 /nfs/dbraw/zinc/50/27/33/520502733.db2.gz FFDBPDWHVJDZLB-IGUJJWBZSA-N 0 0 475.541 4.655 50 30 JJEARN CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000001436466 520530539 /nfs/dbraw/zinc/53/05/39/520530539.db2.gz XVBAPHSVOPUAJL-QHCPKHFHSA-N 0 0 476.573 4.684 50 30 JJEARN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(SC)cc2)C1=O ZINC000008396228 520531213 /nfs/dbraw/zinc/53/12/13/520531213.db2.gz CJXIYXNXKMHJSQ-ATVHPVEESA-N 0 0 459.976 4.923 50 30 JJEARN CCOc1c(Cl)cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1OC ZINC000009789289 520593622 /nfs/dbraw/zinc/59/36/22/520593622.db2.gz WFLHWRGLXNZJOU-MDWZMJQESA-N 0 0 451.972 4.674 50 30 JJEARN CCOc1cc(/C=N/O)cc(Br)c1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000000654739 520644291 /nfs/dbraw/zinc/64/42/91/520644291.db2.gz FDYJCJPQQKOTBX-NUGSKGIGSA-N 0 0 461.234 4.692 50 30 JJEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1 ZINC000009271640 520649079 /nfs/dbraw/zinc/64/90/79/520649079.db2.gz MLQSDJDSQPRFSN-NHFXJNLRSA-N 0 0 491.813 4.866 50 30 JJEARN CCOC(=O)CCc1c(C)nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)c(C#N)c1C ZINC000006089285 520715552 /nfs/dbraw/zinc/71/55/52/520715552.db2.gz BEOCUDOWFDVZEZ-UHFFFAOYSA-N 0 0 482.631 4.609 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O ZINC000009354198 520773915 /nfs/dbraw/zinc/77/39/15/520773915.db2.gz MODTUWUZOMIRRN-MRDQGFSESA-N 0 0 485.536 4.893 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2c2nccs2)ccc1O ZINC000016737084 520774271 /nfs/dbraw/zinc/77/42/71/520774271.db2.gz GSSKAYTZXUONKC-HXUWFJFHSA-N 0 0 450.516 4.647 50 30 JJEARN CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc1OCC ZINC000015013267 520798562 /nfs/dbraw/zinc/79/85/62/520798562.db2.gz ZGDFFSNVJPHUFQ-WOJGMQOQSA-N 0 0 478.929 4.711 50 30 JJEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000027532715 520812743 /nfs/dbraw/zinc/81/27/43/520812743.db2.gz MUHDQIQVUVBBSW-OAQYLSRUSA-N 0 0 460.515 4.811 50 30 JJEARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H](C#N)Cc1ccc(C)cc1)n2CC ZINC000009442280 520813730 /nfs/dbraw/zinc/81/37/30/520813730.db2.gz NRMQSJJKXIHYDJ-LJQANCHMSA-N 0 0 456.637 4.622 50 30 JJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(I)cc2)C2=C(CCCC2=O)N1 ZINC000019536052 520818137 /nfs/dbraw/zinc/81/81/37/520818137.db2.gz ARMVIPCNBUJJTC-HXUWFJFHSA-N 0 0 477.342 4.745 50 30 JJEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000003639444 520821208 /nfs/dbraw/zinc/82/12/08/520821208.db2.gz HXMKZNQBTSRVOB-HOYKHHGWSA-N 0 0 496.585 4.986 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccsc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000035828721 520823319 /nfs/dbraw/zinc/82/33/19/520823319.db2.gz BFZOJDRTCXLUCG-PNLZDCPESA-N 0 0 455.601 4.893 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OCC)c2)cc1C ZINC000016700982 520858545 /nfs/dbraw/zinc/85/85/45/520858545.db2.gz GTJQHMUHVRAFDN-XMMPIXPASA-N 0 0 483.561 4.503 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1C ZINC000009019721 520859624 /nfs/dbraw/zinc/85/96/24/520859624.db2.gz URBLPHXINOZCFX-XMMPIXPASA-N 0 0 457.530 4.742 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(CC)c2C)Nc2ccccc2F)cc1OCC ZINC000032971980 520874193 /nfs/dbraw/zinc/87/41/93/520874193.db2.gz KKABSVYPXKRILZ-UHFFFAOYSA-N 0 0 481.572 4.854 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1Cl ZINC000086053421 520875503 /nfs/dbraw/zinc/87/55/03/520875503.db2.gz FWTZHNAIJNYROD-QFIPXVFZSA-N 0 0 483.927 4.743 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(CC)cc2)cc1Cl ZINC000016733215 520875568 /nfs/dbraw/zinc/87/55/68/520875568.db2.gz MCBHVVFJASWWAR-QFIPXVFZSA-N 0 0 457.954 4.916 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009312137 520879564 /nfs/dbraw/zinc/87/95/64/520879564.db2.gz QLVMRCJQYYYWDW-RUZDIDTESA-N 0 0 489.524 4.894 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009354037 520880422 /nfs/dbraw/zinc/88/04/22/520880422.db2.gz VTFAPABVYWJLTL-XMMPIXPASA-N 0 0 475.497 4.591 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009015444 520881074 /nfs/dbraw/zinc/88/10/74/520881074.db2.gz WUMDMLXCABVQSI-HSZRJFAPSA-N 0 0 474.469 4.785 50 30 JJEARN CCOc1ccc(NC=C2C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1 ZINC000020575875 521031645 /nfs/dbraw/zinc/03/16/45/521031645.db2.gz LTUSCSRZCHIKTR-MOSHPQCFSA-N 0 0 458.536 4.772 50 30 JJEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009350858 521034856 /nfs/dbraw/zinc/03/48/56/521034856.db2.gz JXKUGMJAJBEDHL-CMECYCPCSA-N 0 0 471.509 4.982 50 30 JJEARN CCOc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000032984510 521040517 /nfs/dbraw/zinc/04/05/17/521040517.db2.gz UGFVHDDSVLMFIE-UHFFFAOYSA-N 0 0 483.517 4.891 50 30 JJEARN CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1ccc(N(C)C)cc1 ZINC000012410981 521312329 /nfs/dbraw/zinc/31/23/29/521312329.db2.gz MMIULYORJWCPHK-VULFUBBASA-N 0 0 463.607 4.752 50 30 JJEARN CCOC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000012412289 521348266 /nfs/dbraw/zinc/34/82/66/521348266.db2.gz YTLWVDDNIIEDNN-QGZVFWFLSA-N 0 0 452.326 4.508 50 30 JJEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)sc2C1 ZINC000036740724 521361891 /nfs/dbraw/zinc/36/18/91/521361891.db2.gz BWAWXJJYKPCWQC-QUGAMOGWSA-N 0 0 478.618 4.567 50 30 JJEARN CCOC(=O)c1c(C)c(C(=O)OC)sc1/N=C/c1cc(Br)cc(OCC)c1O ZINC000009934823 521388501 /nfs/dbraw/zinc/38/85/01/521388501.db2.gz OGTUBOUVPYTUIV-ZVBGSRNCSA-N 0 0 470.341 4.637 50 30 JJEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000015837308 521417448 /nfs/dbraw/zinc/41/74/48/521417448.db2.gz QSWAQAJFVLQKCH-SSOJOUAXSA-N 0 0 470.525 4.582 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009374296 521481294 /nfs/dbraw/zinc/48/12/94/521481294.db2.gz AVRZABPOTXQSMB-QHCPKHFHSA-N 0 0 457.482 4.655 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000009370530 521482084 /nfs/dbraw/zinc/48/20/84/521482084.db2.gz BZLZJCATSMQYAV-QFIPXVFZSA-N 0 0 472.453 4.554 50 30 JJEARN CCOc1ccccc1NC(=NC(=O)c1ccc(C)c(F)c1)NCCc1c(C)nn(CC)c1C ZINC000032973158 521514226 /nfs/dbraw/zinc/51/42/26/521514226.db2.gz SJUYYOBCASSCBC-UHFFFAOYSA-N 0 0 465.573 4.807 50 30 JJEARN CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000032984354 521535576 /nfs/dbraw/zinc/53/55/76/521535576.db2.gz JMXHJVCOXZFQHN-UHFFFAOYSA-N 0 0 465.502 4.961 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2cc(C)ccc2C)c(C)n1 ZINC000032972868 521650572 /nfs/dbraw/zinc/65/05/72/521650572.db2.gz LIMOUEZYNVKLGE-UHFFFAOYSA-N 0 0 463.582 4.634 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC ZINC000002784319 521709839 /nfs/dbraw/zinc/70/98/39/521709839.db2.gz ZJUMKUQALKMGDH-NRFANRHFSA-N 0 0 489.634 4.613 50 30 JJEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(N(CC)CC)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000009781032 521784383 /nfs/dbraw/zinc/78/43/83/521784383.db2.gz CQISREGGHPOLLI-LJQANCHMSA-N 0 0 452.624 4.929 50 30 JJEARN COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C/C=N\OCc1ccc(Cl)cc1Cl ZINC000008762279 521891684 /nfs/dbraw/zinc/89/16/84/521891684.db2.gz JTHQKVFFRJNFLO-KALUYTGESA-N 0 0 489.311 4.731 50 30 JJEARN COc1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)cc(OC)c1OC ZINC000020611207 521968216 /nfs/dbraw/zinc/96/82/16/521968216.db2.gz SOWGZLUYFLHDDA-XPCOPAOTSA-N 0 0 453.535 4.512 50 30 biogenic JJEARN COc1cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OCC#N ZINC000008872303 521996757 /nfs/dbraw/zinc/99/67/57/521996757.db2.gz NKYGMFUJERPCDB-WPWMEQJKSA-N 0 0 466.505 4.716 50 30 JJEARN CN(C)c1ccc(CN=Nc2nc(N(c3ccccc3)c3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000008915854 522134300 /nfs/dbraw/zinc/13/43/00/522134300.db2.gz SUGQQASMLZUNBQ-XHLNEMQHSA-N 0 0 494.603 4.690 50 30 JJEARN COC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000009075574 522738876 /nfs/dbraw/zinc/73/88/76/522738876.db2.gz IBXGRFRXLLGABV-YYADALCUSA-N 0 0 474.502 4.533 50 30 JJEARN COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2ccc(OC)c(OC)c2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000009731797 522838950 /nfs/dbraw/zinc/83/89/50/522838950.db2.gz NRUZJWGZVBFKDQ-DEOSSOPVSA-N 0 0 490.560 4.638 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)ccc1OC ZINC000001203957 522882242 /nfs/dbraw/zinc/88/22/42/522882242.db2.gz AJMYLLGMPXRREN-GYCJOSAFSA-N 0 0 467.949 4.892 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000001077674 522882582 /nfs/dbraw/zinc/88/25/82/522882582.db2.gz SNASITJJMNGRAI-IQMFZBJNSA-N 0 0 451.906 4.603 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(N2CCOCC2)cc1 ZINC000020500013 522882661 /nfs/dbraw/zinc/88/26/61/522882661.db2.gz OZFVQDOIUIRIAA-BCHFMIIMSA-N 0 0 493.003 4.711 50 30 JJEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O ZINC000009312983 522919485 /nfs/dbraw/zinc/91/94/85/522919485.db2.gz RCBKGRHRMFOMOX-PUAOIOHZSA-N 0 0 471.509 4.503 50 30 JJEARN COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC ZINC000018116267 522921749 /nfs/dbraw/zinc/92/17/49/522921749.db2.gz PEMIHEQZQFRLGY-XMMPIXPASA-N 0 0 450.535 4.875 50 30 biogenic JJEARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(C(C)C)cc3)C2)cc(OC)c1OC ZINC000018198166 522922097 /nfs/dbraw/zinc/92/20/97/522922097.db2.gz RZMJXSZPBRQXDB-AVRWGWEMSA-N 0 0 474.561 4.843 50 30 JJEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)cc1Br ZINC000009559972 522958892 /nfs/dbraw/zinc/95/88/92/522958892.db2.gz IQWHAOZDRQWJSY-WCQYABFASA-N 0 0 462.365 4.532 50 30 JJEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)c(OC)cc1Br ZINC000016447586 522958942 /nfs/dbraw/zinc/95/89/42/522958942.db2.gz OADROWBLOMLGFM-DOTOQJQBSA-N 0 0 470.363 4.779 50 30 JJEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)c(OC)c2)ccc1O ZINC000033321125 522959059 /nfs/dbraw/zinc/95/90/59/522959059.db2.gz WQYMJXQIKFTNOC-VOIUYBSRSA-N 0 0 462.502 4.673 50 30 JJEARN COc1ccc(-c2c3c(N)c(C(=O)c4ccc(Cl)cc4)sc3nc(N)c2C#N)cc1OC ZINC000019939979 523078820 /nfs/dbraw/zinc/07/88/20/523078820.db2.gz NLEIRAYZWXAWKU-UHFFFAOYSA-N 0 0 464.934 4.901 50 30 JJEARN COC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000009130351 523187042 /nfs/dbraw/zinc/18/70/42/523187042.db2.gz OQLSKTRDNRRNDC-DEOSSOPVSA-N 0 0 480.561 4.502 50 30 JJEARN CCn1c(SCC(=O)Nc2sccc2C#N)nnc1[C@@H](C)Oc1ccc(F)cc1Cl ZINC000020214267 523231239 /nfs/dbraw/zinc/23/12/39/523231239.db2.gz NDLVRSAEPRYRGA-LLVKDONJSA-N 0 0 465.963 4.894 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccc(F)cc3)n2C(C)C)cc1 ZINC000009883585 523257252 /nfs/dbraw/zinc/25/72/52/523257252.db2.gz YECXNKFHJGSYHB-UHFFFAOYSA-N 0 0 453.543 4.713 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)N[C@@](C)(C#N)C3CC3)n2-c2ccccc2C(C)C)cc1 ZINC000003349879 523259337 /nfs/dbraw/zinc/25/93/37/523259337.db2.gz HRAJANXANKYHQU-SANMLTNESA-N 0 0 475.618 4.967 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1 ZINC000009379683 523276308 /nfs/dbraw/zinc/27/63/08/523276308.db2.gz MKNALJJAPMIVDM-SFHVURJKSA-N 0 0 464.743 4.717 50 30 JJEARN CCn1c2ccccc2c2cc([C@H]3C(C(=O)OCCOC)=C(C)NC4=C3C(=O)CCC4)ccc21 ZINC000006135668 523276994 /nfs/dbraw/zinc/27/69/94/523276994.db2.gz WZDQGHZESJPTAI-SANMLTNESA-N 0 0 458.558 4.972 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009379795 523279231 /nfs/dbraw/zinc/27/92/31/523279231.db2.gz BLJPRCQBWFJMTB-IBGZPJMESA-N 0 0 450.318 4.617 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000016806155 523283186 /nfs/dbraw/zinc/28/31/86/523283186.db2.gz ZFDRTVVVBNRQFQ-MZNJEOGPSA-N 0 0 463.574 4.922 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(O)cc1 ZINC000009461206 523283765 /nfs/dbraw/zinc/28/37/65/523283765.db2.gz GJPWEUWRZPWYMO-AREMUKBSSA-N 0 0 487.552 4.894 50 30 JJEARN COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)cc1 ZINC000014605503 523326746 /nfs/dbraw/zinc/32/67/46/523326746.db2.gz XDJCLDINYHEBLT-HHHXNRCGSA-N 0 0 461.606 4.764 50 30 JJEARN COc1ccc(/C(C)=N/OC(=O)c2cc(OC)c(OC)c(OC)c2)cc1CSc1ccccn1 ZINC000008629692 523365307 /nfs/dbraw/zinc/36/53/07/523365307.db2.gz SHMRLAOLCGMUDW-JVWAILMASA-N 0 0 482.558 4.989 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cc(C)ccc2OC)c1C ZINC000032973432 523634318 /nfs/dbraw/zinc/63/43/18/523634318.db2.gz QHAUTJGYRKFQOB-UHFFFAOYSA-N 0 0 461.610 4.894 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C(F)(F)F)cc2)Nc2ccccc2OC)c1C ZINC000032973318 523634612 /nfs/dbraw/zinc/63/46/12/523634612.db2.gz ZBMIQXXIZRFLLM-UHFFFAOYSA-N 0 0 487.526 4.988 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(CC1(C)C)Nc1ccc3ncccc3c1[C@@H]2c1ccc2c(c1)OCO2 ZINC000012402410 523660271 /nfs/dbraw/zinc/66/02/71/523660271.db2.gz YVHOLQZICOWOJO-URXFXBBRSA-N 0 0 456.498 4.563 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(CC1(C)C)Nc1ccc3ncccc3c1[C@H]2c1ccc2c(c1)OCO2 ZINC000012402409 523660676 /nfs/dbraw/zinc/66/06/76/523660676.db2.gz YVHOLQZICOWOJO-QPPBQGQZSA-N 0 0 456.498 4.563 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1OC(C)C ZINC000020385591 523662168 /nfs/dbraw/zinc/66/21/68/523662168.db2.gz KDLZEBWBENHNAW-DQLWACAZSA-N 0 0 481.589 4.573 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(F)c1 ZINC000020362908 523662745 /nfs/dbraw/zinc/66/27/45/523662745.db2.gz ZKHGGSHMHVVSED-GNOCETLISA-N 0 0 469.553 4.705 50 30 JJEARN CCc1c(C#N)c(SCC(=O)Nc2nsc(-c3ccccc3)n2)nc2c1C(=O)CC(C)(C)C2 ZINC000002889145 523679294 /nfs/dbraw/zinc/67/92/94/523679294.db2.gz CHSLEVYUPMRFRG-UHFFFAOYSA-N 0 0 477.615 4.920 50 30 JJEARN CN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000009553445 523707284 /nfs/dbraw/zinc/70/72/84/523707284.db2.gz IGTLFUSSUQFTHK-VGLIXDPASA-N 0 0 499.761 4.535 50 30 JJEARN COCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000016734123 523790850 /nfs/dbraw/zinc/79/08/50/523790850.db2.gz YBAZQZQVMDDLCO-HSZRJFAPSA-N 0 0 487.980 4.998 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1Cl ZINC000009362766 523792287 /nfs/dbraw/zinc/79/22/87/523792287.db2.gz DUNCYKVMEYPBMS-LJQANCHMSA-N 0 0 450.318 4.535 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000009370837 523793430 /nfs/dbraw/zinc/79/34/30/523793430.db2.gz KQYMZCICOQXRCU-XMMPIXPASA-N 0 0 459.498 4.712 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000009462177 523794560 /nfs/dbraw/zinc/79/45/60/523794560.db2.gz ADZKWBCBFNUCGY-SANMLTNESA-N 0 0 487.552 4.807 50 30 JJEARN CCc1cc(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)n2c3ccccc3nc2c1C#N ZINC000009284213 523842591 /nfs/dbraw/zinc/84/25/91/523842591.db2.gz XZCSAVPTCSYHSY-UHFFFAOYSA-N 0 0 497.580 4.732 50 30 JJEARN COc1ccc(CCN=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 ZINC000016677586 523942618 /nfs/dbraw/zinc/94/26/18/523942618.db2.gz SMWKSHJKPACEHW-QHCPKHFHSA-N 0 0 459.571 4.580 50 30 JJEARN COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccccc2)cc1 ZINC000009427548 524019714 /nfs/dbraw/zinc/01/97/14/524019714.db2.gz TYCLMNSZMKYKRV-PQHDRGKASA-N 0 0 475.570 4.864 50 30 JJEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)C(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 ZINC000033405209 524033598 /nfs/dbraw/zinc/03/35/98/524033598.db2.gz ZZZUKLDLRLWYTQ-NTTDJHBSSA-N 0 0 468.597 4.900 50 30 JJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009453279 524033799 /nfs/dbraw/zinc/03/37/99/524033799.db2.gz DZNVPIQAWJAPDM-LRTDBIEQSA-N 0 0 461.543 4.515 50 30 JJEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 ZINC000032666298 524034498 /nfs/dbraw/zinc/03/44/98/524034498.db2.gz BEQKAACCIDIGRD-QQXSKIMKSA-N 0 0 499.998 4.746 50 30 JJEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1 ZINC000018117909 524034950 /nfs/dbraw/zinc/03/49/50/524034950.db2.gz PRNAIWNJQUFESY-VEWOPZLGSA-N 0 0 494.591 4.678 50 30 JJEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)C(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 ZINC000003214495 524035521 /nfs/dbraw/zinc/03/55/21/524035521.db2.gz ZZZUKLDLRLWYTQ-FSWZFECOSA-N 0 0 468.597 4.900 50 30 JJEARN COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N(CC(C)C)CC(C)C)cc1 ZINC000009310008 524061983 /nfs/dbraw/zinc/06/19/83/524061983.db2.gz PFMSCTXICNPPTR-QFIPXVFZSA-N 0 0 459.594 4.680 50 30 JJEARN CCc1cccc(CC)c1NC(=S)N/N=C1/c2ccccc2N(CN2C[C@@H](C)C[C@H](C)C2)C1=O ZINC000020685319 524069807 /nfs/dbraw/zinc/06/98/07/524069807.db2.gz DFCYBJFOMVRYPI-DRDINNDNSA-N 0 0 477.678 4.784 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC ZINC000009184914 524112566 /nfs/dbraw/zinc/11/25/66/524112566.db2.gz PVFUSDYPJMOGID-QGZVFWFLSA-N 0 0 456.545 4.622 50 30 JJEARN COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccc(OC)cc2)cc1 ZINC000002429467 524164305 /nfs/dbraw/zinc/16/43/05/524164305.db2.gz BXDAVGDWMYJGES-DEOSSOPVSA-N 0 0 496.567 4.900 50 30 JJEARN COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000009861111 524168111 /nfs/dbraw/zinc/16/81/11/524168111.db2.gz AHQZBCSDOIIDNC-QHCPKHFHSA-N 0 0 461.562 4.650 50 30 JJEARN COc1cccc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000016736922 524168204 /nfs/dbraw/zinc/16/82/04/524168204.db2.gz VPTFVLBHPXWARB-GNNUASRNSA-N 0 0 474.538 4.845 50 30 JJEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 ZINC000001413281 524170600 /nfs/dbraw/zinc/17/06/00/524170600.db2.gz DBFDPSHDAOYMEA-SANMLTNESA-N 0 0 487.552 4.842 50 30 JJEARN COc1cccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000002776212 524170835 /nfs/dbraw/zinc/17/08/35/524170835.db2.gz IWOHESVEMXBEAE-VWLOTQADSA-N 0 0 491.584 4.930 50 30 JJEARN COc1ccccc1-n1c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)nnc1-c1cccs1 ZINC000009469809 524301487 /nfs/dbraw/zinc/30/14/87/524301487.db2.gz UEAOTZBXKINDGH-CQSZACIVSA-N 0 0 467.601 4.738 50 30 JJEARN COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2ccc(C)c(C)c2)c2nc3ccccc3nc21 ZINC000002405842 524325624 /nfs/dbraw/zinc/32/56/24/524325624.db2.gz MFXVUVVMQZQOKX-RWPZCVJISA-N 0 0 485.569 4.507 50 30 JJEARN Cc1cc(C)cc(-n2c(SCC#N)nc3cc(C(=O)N4CCc5ccccc5C4)ccc3c2=O)c1 ZINC000033078002 524356281 /nfs/dbraw/zinc/35/62/81/524356281.db2.gz ZKGJOZQMXVRPQN-UHFFFAOYSA-N 0 0 480.593 4.817 50 30 JJEARN COc1ccc(NC(=NCCc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000015660036 524377950 /nfs/dbraw/zinc/37/79/50/524377950.db2.gz NOQZKBAKGAXZIL-HSZRJFAPSA-N 0 0 477.561 4.910 50 30 JJEARN C[C@@H]1CCC[C@H](N2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C ZINC000009215576 524390938 /nfs/dbraw/zinc/39/09/38/524390938.db2.gz GUUJHPDRNDMCKM-NTPMMSDOSA-N 0 0 466.500 4.621 50 30 JJEARN COc1ccc(N2CCN(C(=O)c3ccccc3Sc3ccccc3C#N)CC2)c([N+](=O)[O-])c1 ZINC000012420104 524420983 /nfs/dbraw/zinc/42/09/83/524420983.db2.gz RZNNTHCKPHVOLC-UHFFFAOYSA-N 0 0 474.542 4.589 50 30 JJEARN COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cccc2c1oc(-c1ccccc1)c(C)c2=O ZINC000003395941 524529755 /nfs/dbraw/zinc/52/97/55/524529755.db2.gz YUZDHVZEDVVABH-UHFFFAOYSA-N 0 0 496.519 4.881 50 30 JJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000006138010 524584727 /nfs/dbraw/zinc/58/47/27/524584727.db2.gz PKZBBTJKZWQENU-XMMPIXPASA-N 0 0 460.530 4.667 50 30 JJEARN Cc1cccc(NC(=O)N2CCS[C@@]23c2cc(F)ccc2N(Cc2cccc(C#N)c2)C3=O)c1 ZINC000036163935 524624503 /nfs/dbraw/zinc/62/45/03/524624503.db2.gz XHIUNFOKXHDJRC-AREMUKBSSA-N 0 0 472.545 4.986 50 30 JJEARN COc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3Cl)C2=O)cc1 ZINC000003041874 524665848 /nfs/dbraw/zinc/66/58/48/524665848.db2.gz KEKNACRLXRURFG-QLYXXIJNSA-N 0 0 450.951 4.586 50 30 JJEARN C[C@H]1CN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)C[C@H](C)O1 ZINC000033324464 524679689 /nfs/dbraw/zinc/67/96/89/524679689.db2.gz RDXSFUZYTXBJFD-KBPBESRZSA-N 0 0 458.312 4.761 50 30 JJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1cccs1 ZINC000035961631 524750235 /nfs/dbraw/zinc/75/02/35/524750235.db2.gz YTFQSSCJKLUBAS-QSAFDGGLSA-N 0 0 479.598 4.841 50 30 JJEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000009242469 524803277 /nfs/dbraw/zinc/80/32/77/524803277.db2.gz RBXJAZGWLLMODC-DEOSSOPVSA-N 0 0 458.514 4.656 50 30 JJEARN COc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(-c3cc(OC)c(OC)c(OC)c3)nn21 ZINC000012377954 524804609 /nfs/dbraw/zinc/80/46/09/524804609.db2.gz JLHHCTJWJPBYNR-QHCPKHFHSA-N 0 0 490.560 4.638 50 30 JJEARN COc1ccc(OC)c(NC(=NC(=O)Nc2cccc(Cl)c2)Nc2nc(C)cc(C)n2)c1 ZINC000009124727 524843416 /nfs/dbraw/zinc/84/34/16/524843416.db2.gz LLSFXQLPSOTTAQ-UHFFFAOYSA-N 0 0 454.918 4.876 50 30 JJEARN Cc1ccc(NC(=O)COc2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1C ZINC000015018745 525069626 /nfs/dbraw/zinc/06/96/26/525069626.db2.gz IYWQSRZROMIZHI-ZMOGYAJESA-N 0 0 463.450 4.583 50 30 JJEARN C[C@@H]1CN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)C[C@@H](C)O1 ZINC000033324462 525077700 /nfs/dbraw/zinc/07/77/00/525077700.db2.gz RDXSFUZYTXBJFD-ZIAGYGMSSA-N 0 0 458.312 4.761 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Cl ZINC000020562217 525219213 /nfs/dbraw/zinc/21/92/13/525219213.db2.gz GAXMHUONIAMNEC-KSFYIVLOSA-N 0 0 459.970 4.675 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C(C)(C)C)on2)cc1OC ZINC000022135310 525225112 /nfs/dbraw/zinc/22/51/12/525225112.db2.gz LMSJUHCRDWMIJI-JOCHJYFZSA-N 0 0 462.502 4.772 50 30 JJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4cccc(C)c4)nn32)cc1OC ZINC000020327953 525227339 /nfs/dbraw/zinc/22/73/39/525227339.db2.gz FOOVTSBVXJTWKU-HSZRJFAPSA-N 0 0 462.575 4.918 50 30 JJEARN Cc1ccc(NC(=S)N/N=C2/c3cc(Br)ccc3N(Cc3ccccc3)C2=O)cc1 ZINC000003044193 525265312 /nfs/dbraw/zinc/26/53/12/525265312.db2.gz BIOTVBWRNZDHEC-QLYXXIJNSA-N 0 0 479.403 4.995 50 30 JJEARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1OC ZINC000021965430 525275162 /nfs/dbraw/zinc/27/51/62/525275162.db2.gz YAZCJJFYUKCGMM-OYUWMTPXSA-N 0 0 461.521 4.988 50 30 JJEARN Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(O)cc1 ZINC000009380451 525368805 /nfs/dbraw/zinc/36/88/05/525368805.db2.gz AYNHDFAHOKOQOG-VWLOTQADSA-N 0 0 472.541 4.909 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000009472419 525387717 /nfs/dbraw/zinc/38/77/17/525387717.db2.gz VJANNPSSISLYML-QFIPXVFZSA-N 0 0 451.450 4.523 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C(C)(C)C)on2)cc1OC ZINC000022135309 525392120 /nfs/dbraw/zinc/39/21/20/525392120.db2.gz LMSJUHCRDWMIJI-QFIPXVFZSA-N 0 0 462.502 4.772 50 30 JJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(F)cc4)nn32)cc1OC ZINC000009597400 525394808 /nfs/dbraw/zinc/39/48/08/525394808.db2.gz APWRRBSLMUQYRR-QFIPXVFZSA-N 0 0 466.538 4.749 50 30 JJEARN COc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2S(C)(=O)=O)cc1 ZINC000037431972 525394841 /nfs/dbraw/zinc/39/48/41/525394841.db2.gz XRDSIPUHBWLHGN-NSYGIPOTSA-N 0 0 464.543 4.622 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc3c(c2)OCO3)cc1 ZINC000019938735 525397683 /nfs/dbraw/zinc/39/76/83/525397683.db2.gz KGBHFGQYIKDZNU-NFQMXDRXSA-N 0 0 489.568 4.985 50 30 JJEARN COc1ccc2[nH]cc(CCNC(=NC(=O)c3cccc(Cl)c3)Nc3nc(C)cc(C)n3)c2c1 ZINC000014671782 525489910 /nfs/dbraw/zinc/48/99/10/525489910.db2.gz ISVIGAFJIBSETF-UHFFFAOYSA-N 0 0 476.968 4.677 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000009375162 525517032 /nfs/dbraw/zinc/51/70/32/525517032.db2.gz XRPRVURCXYCOIB-CRICUBBOSA-N 0 0 484.508 4.739 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000009313101 525518667 /nfs/dbraw/zinc/51/86/67/525518667.db2.gz WFPOJSMOTTYAQH-NSYGIPOTSA-N 0 0 455.510 4.537 50 30 biogenic JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009312208 525519067 /nfs/dbraw/zinc/51/90/67/525519067.db2.gz ZXROLLMNOPGWIP-MWTRTKDXSA-N 0 0 477.948 4.529 50 30 JJEARN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)NCc1cccc(C)c1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036164146 525580935 /nfs/dbraw/zinc/58/09/35/525580935.db2.gz IRYMPGYAPRHDRW-MUUNZHRXSA-N 0 0 498.608 4.534 50 30 JJEARN COc1ccc2ccc(O)c([C@H](c3ccc(C#N)cc3)N3CCN(C(=O)c4ccccc4)CC3)c2c1 ZINC000025685929 525647984 /nfs/dbraw/zinc/64/79/84/525647984.db2.gz ATHMCSLQZHYLSW-LJAQVGFWSA-N 0 0 477.564 4.973 50 30 JJEARN Cc1cc2nc(C(F)(F)F)c(=O)n([C@H](C)C(=O)Nc3c(F)c(F)cc(F)c3F)c2cc1C ZINC000033251120 525670986 /nfs/dbraw/zinc/67/09/86/525670986.db2.gz IEXPBJLTDSARRD-SECBINFHSA-N 0 0 461.337 4.788 50 30 JJEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nc(C(F)(F)F)nc3ccccc32)c1C#N ZINC000009883388 525682581 /nfs/dbraw/zinc/68/25/81/525682581.db2.gz DRJIJFOQOALDEN-OAHLLOKOSA-N 0 0 489.523 4.848 50 30 JJEARN CC(C)(C)OC(=O)NCCCC[C@@H](C=O)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000096179467 534882504 /nfs/dbraw/zinc/88/25/04/534882504.db2.gz APPXMECEIFEZAO-SFHVURJKSA-N 0 0 452.551 4.788 50 30 JJEARN COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@@](C#N)(C(N)=O)[C@@H]3C=Cc4ccccc4N23)c1 ZINC000015023048 525839674 /nfs/dbraw/zinc/83/96/74/525839674.db2.gz CLMCMPHMONETGC-MGDCHWCSSA-N 0 0 483.955 4.595 50 30 JJEARN COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1 ZINC000011869046 525840008 /nfs/dbraw/zinc/84/00/08/525840008.db2.gz DHECMQLVECLGLG-FBHDLOMBSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN CSc1ccc(-c2nnn(CC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)n2)cc1 ZINC000008590807 525948453 /nfs/dbraw/zinc/94/84/53/525948453.db2.gz IUKHAKGPHNDOHH-HNNXBMFYSA-N 0 0 466.636 4.785 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 ZINC000009424325 526268336 /nfs/dbraw/zinc/26/83/36/526268336.db2.gz RYFPCOLEQKELTO-XMMPIXPASA-N 0 0 475.928 4.932 50 30 JJEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 ZINC000016734941 526268615 /nfs/dbraw/zinc/26/86/15/526268615.db2.gz OAVFGZQDJSTPSL-VFNWGFHPSA-N 0 0 490.339 4.522 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 ZINC000009435217 526269150 /nfs/dbraw/zinc/26/91/50/526269150.db2.gz UMXALKDQLXJZQJ-LJQANCHMSA-N 0 0 483.274 4.729 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1)c1ccc(OCc2ccccc2)cc1 ZINC000009359590 526269437 /nfs/dbraw/zinc/26/94/37/526269437.db2.gz DNPMLHWGTHUBLR-SANMLTNESA-N 0 0 477.520 4.834 50 30 JJEARN Oc1ccc(Cc2ccccc2)cc1CN=Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1 ZINC000009310745 526344429 /nfs/dbraw/zinc/34/44/29/526344429.db2.gz BCRZZESQLXBEAP-TURZUDJPSA-N 0 0 465.561 4.958 50 30 JJEARN O=C([O-])c1ccc(NC(=[NH+]CCc2ccccc2)N2CCN(c3ccccc3Cl)CC2)cc1 ZINC000021046635 526372435 /nfs/dbraw/zinc/37/24/35/526372435.db2.gz LBOLEIOKMWGHLS-UHFFFAOYSA-N 0 0 462.981 4.871 50 30 JJEARN N#CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 ZINC000009299674 526438582 /nfs/dbraw/zinc/43/85/82/526438582.db2.gz SSGJOVSIJVZNDN-ZKKFKWFVSA-N 0 0 455.311 4.523 50 30 JJEARN N#CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12 ZINC000009299675 526439082 /nfs/dbraw/zinc/43/90/82/526439082.db2.gz SSGJOVSIJVZNDN-NFJKTXFASA-N 0 0 455.311 4.523 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CCN1CCN(Cc3csc(-c4ccccc4)n3)CC1)CCCC2 ZINC000022808871 526532401 /nfs/dbraw/zinc/53/24/01/526532401.db2.gz NYNKHQRRRDSSFA-UHFFFAOYSA-N 0 0 491.686 4.768 50 30 JJEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)s1 ZINC000013691032 526689207 /nfs/dbraw/zinc/68/92/07/526689207.db2.gz MYCSAWNRBZRQTH-SFHVURJKSA-N 0 0 484.375 4.696 50 30 JJEARN N#Cc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)c3cccc(F)c3)c3cc(Cl)ccc32)c1 ZINC000036167431 526701957 /nfs/dbraw/zinc/70/19/57/526701957.db2.gz WUNLMLOQXDEBJU-VWLOTQADSA-N 0 0 477.948 4.940 50 30 JJEARN N#Cc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)c3cccs3)c3cc(Cl)ccc32)c1 ZINC000036167402 526702373 /nfs/dbraw/zinc/70/23/73/526702373.db2.gz HWIJPHRDRQBJNH-QHCPKHFHSA-N 0 0 465.987 4.862 50 30 JJEARN N#Cc1ccccc1COc1ccc(Br)cc1CN=Nc1ncccc1[N+](=O)[O-] ZINC000009763836 526736965 /nfs/dbraw/zinc/73/69/65/526736965.db2.gz KNATYTUYOMNLIP-WYMPLXKRSA-N 0 0 452.268 4.649 50 30 JJEARN O=C(CN1CCN(CC(=O)Nc2ccccc2C(=O)c2ccccc2)CC1)Nc1cccc(F)c1 ZINC000022788781 526798404 /nfs/dbraw/zinc/79/84/04/526798404.db2.gz IWTNCUYMHPDNSP-UHFFFAOYSA-N 0 0 474.536 4.551 50 30 JJEARN N=C(NOC(=O)Nc1ccc(Cl)cc1)c1nccnc1Oc1cccc(C(F)(F)F)c1 ZINC000008648508 526808284 /nfs/dbraw/zinc/80/82/84/526808284.db2.gz GDPOXTUKVLKTRV-UHFFFAOYSA-N 0 0 451.792 4.810 50 30 JJEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1 ZINC000009046254 526834297 /nfs/dbraw/zinc/83/42/97/526834297.db2.gz GTKFTXFOBRJRER-SFHVURJKSA-N 0 0 455.333 4.684 50 30 JJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4F)nn3[C@@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000017177815 526968101 /nfs/dbraw/zinc/96/81/01/526968101.db2.gz NJKHUZHGSRIRFO-FQEVSTJZSA-N 0 0 451.483 4.640 50 30 JJEARN O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c(=O)[nH]c(SCc3ccccc3)nc1N2 ZINC000016286535 526969851 /nfs/dbraw/zinc/96/98/51/526969851.db2.gz LUVUCARVFGXJCB-IBGZPJMESA-N 0 0 460.515 4.947 50 30 JJEARN Cc1nc(SCC(=O)Nc2[nH]c(Cc3ccccc3)c(C)c2C#N)[nH]c1Cc1ccc(O)cc1 ZINC000012372026 527017717 /nfs/dbraw/zinc/01/77/17/527017717.db2.gz JNLQKLGKWHTJML-UHFFFAOYSA-N 0 0 471.586 4.844 50 30 JJEARN O=C1C[C@H](c2ccco2)CC2=Nc3nc(SCc4cccnc4)nn3[C@@H](c3ccccc3)C12 ZINC000018200026 527032911 /nfs/dbraw/zinc/03/29/11/527032911.db2.gz GEVIVEOXHYOACX-JPYJTQIMSA-N 0 0 455.543 4.974 50 30 JJEARN Cc1nc2cc(C(=O)O[C@H](C)C(=O)N(CCC#N)c3ccccc3)ccc2n1-c1ccccc1 ZINC000010992615 527119670 /nfs/dbraw/zinc/11/96/70/527119670.db2.gz OHKKMLTUDYLBEM-LJQANCHMSA-N 0 0 452.514 4.826 50 30 JJEARN O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1ccccc1Br ZINC000020558921 527133161 /nfs/dbraw/zinc/13/31/61/527133161.db2.gz UEUNPIXVGBWDQX-KGENOOAVSA-N 0 0 469.360 4.935 50 30 JJEARN O=C1c2ccccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNCc1ccc(F)cc1 ZINC000020558985 527133308 /nfs/dbraw/zinc/13/33/08/527133308.db2.gz QGOOFFIOYHEUMJ-HYARGMPZSA-N 0 0 456.926 4.643 50 30 JJEARN O=C(CN1CCN(S(=O)(=O)C=Cc2ccccc2)CC1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000035535508 527157979 /nfs/dbraw/zinc/15/79/79/527157979.db2.gz DLLRGIHLJHMNHI-MDWZMJQESA-N 0 0 487.931 4.565 50 30 JJEARN O=S(=O)(N=C(Nc1ccccc1I)c1ccccc1)c1cccs1 ZINC000016319406 527158969 /nfs/dbraw/zinc/15/89/69/527158969.db2.gz ZMDHXMMXZJHVPT-UHFFFAOYSA-N 0 0 468.341 4.600 50 30 JJEARN OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095537659 527520729 /nfs/dbraw/zinc/52/07/29/527520729.db2.gz BSXJTDJJVULBTQ-UHFFFAOYSA-N 0 0 450.088 4.988 50 30 JJEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(Cc2cccc3ccccc32)c2ccccc21 ZINC000010059526 527621299 /nfs/dbraw/zinc/62/12/99/527621299.db2.gz LIIWLOPWMQZHJG-RYHDWCGISA-N 0 0 477.516 4.976 50 30 JJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102770898 535373701 /nfs/dbraw/zinc/37/37/01/535373701.db2.gz ZECLMPHUAZQMKE-NKHPTUSLSA-N 0 0 485.584 4.842 50 30 JJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102401843 535373791 /nfs/dbraw/zinc/37/37/91/535373791.db2.gz CNVSDCJWQUTDDU-NPJIAGGLSA-N 0 0 470.525 4.598 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102858846 535688329 /nfs/dbraw/zinc/68/83/29/535688329.db2.gz WYPHIRLNUKTBCH-JBCNATCCSA-N 0 0 464.543 4.799 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C)cc1 ZINC000102511773 536539435 /nfs/dbraw/zinc/53/94/35/536539435.db2.gz OKUJDYMASHGNGJ-SBXHHDGASA-N 0 0 451.563 4.796 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)o1 ZINC000102703045 536539469 /nfs/dbraw/zinc/53/94/69/536539469.db2.gz WGHDLLQNGSBAJJ-IUKMQXEJSA-N 0 0 475.541 4.934 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccco1 ZINC000102728962 536540355 /nfs/dbraw/zinc/54/03/55/536540355.db2.gz QPWCNEQRTOTNGM-NXLSWJSLSA-N 0 0 461.514 4.625 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2)cc1 ZINC000102878784 536568500 /nfs/dbraw/zinc/56/85/00/536568500.db2.gz RGIZFCPCZRGKOJ-MOBKVPTQSA-N 0 0 472.522 4.940 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000096451899 536659414 /nfs/dbraw/zinc/65/94/14/536659414.db2.gz XLUMWVLYLPMDPF-VLSFKVKESA-N 0 0 456.454 4.786 50 30 JJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(O)c2)c1 ZINC000102730894 537074183 /nfs/dbraw/zinc/07/41/83/537074183.db2.gz OTUBMBYFLGFCFD-HOGKFDNTSA-N 0 0 472.522 4.945 50 30 JJEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)cc1 ZINC000000625755 553714149 /nfs/dbraw/zinc/71/41/49/553714149.db2.gz ULNFDEUIBFLFKB-HKUYNNGSSA-N 0 0 476.754 4.860 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nc2sc3c(c2c1=O)CCCC3 ZINC000000628563 553716190 /nfs/dbraw/zinc/71/61/90/553716190.db2.gz RSOVKQRSEMDJBO-UHFFFAOYSA-N 0 0 455.605 4.652 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1csc2c1CCCC2 ZINC000000644875 553726094 /nfs/dbraw/zinc/72/60/94/553726094.db2.gz XTZNFIWJCNPHCH-UHFFFAOYSA-N 0 0 482.631 4.979 50 30 JJEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1c(Cl)cccc1Cl ZINC000000657645 553737118 /nfs/dbraw/zinc/73/71/18/553737118.db2.gz APMQXZZSYCBRJI-ZMOGYAJESA-N 0 0 465.358 4.893 50 30 JJEARN N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)sc2c1CCCC2 ZINC000000712078 553767032 /nfs/dbraw/zinc/76/70/32/553767032.db2.gz LVXCLZQHYKWOQU-UHFFFAOYSA-N 0 0 464.012 4.579 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000000719612 553771522 /nfs/dbraw/zinc/77/15/22/553771522.db2.gz SACPDZZKIAGRPS-UHFFFAOYSA-N 0 0 481.555 4.672 50 30 JJEARN CN(CC(=O)C1=C(c2ccc(Br)cc2)C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000000779659 553778712 /nfs/dbraw/zinc/77/87/12/553778712.db2.gz OTGSJYBNMLBFGK-UHFFFAOYSA-N 0 0 460.327 4.987 50 30 JJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2coc3ccccc3c2=O)cc1 ZINC000000801164 553784188 /nfs/dbraw/zinc/78/41/88/553784188.db2.gz ODRBDLPOUFUZLK-RUZDIDTESA-N 0 0 471.509 4.513 50 30 biogenic JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(Br)cc1OC ZINC000000824759 553787437 /nfs/dbraw/zinc/78/74/37/553787437.db2.gz GKOHMXPVUVCXIR-HXUWFJFHSA-N 0 0 478.383 4.633 50 30 JJEARN CC(O)=C1C(=O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccc(Br)cc1 ZINC000000836161 553791714 /nfs/dbraw/zinc/79/17/14/553791714.db2.gz IXNSOWCFWJUASN-INIZCTEOSA-N 0 0 451.114 4.701 50 30 JJEARN CC(O)=C1C(=O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccc(Br)cc1 ZINC000000836164 553791750 /nfs/dbraw/zinc/79/17/50/553791750.db2.gz IXNSOWCFWJUASN-MRXNPFEDSA-N 0 0 451.114 4.701 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000863385 553803601 /nfs/dbraw/zinc/80/36/01/553803601.db2.gz WCYGVCMXEOAWEC-AVRWGWEMSA-N 0 0 492.528 4.537 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(Cl)c1 ZINC000000863522 553803820 /nfs/dbraw/zinc/80/38/20/553803820.db2.gz DTPAUDXAPKTXCT-BXKMTCNYSA-N 0 0 467.949 4.892 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(Cl)c1 ZINC000000863521 553803833 /nfs/dbraw/zinc/80/38/33/553803833.db2.gz DTPAUDXAPKTXCT-OSPHWJPCSA-N 0 0 467.949 4.892 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(O)c2)cc1OC ZINC000000870747 553808975 /nfs/dbraw/zinc/80/89/75/553808975.db2.gz ALCASMRJUTVXAA-HRFSGMKKSA-N 0 0 491.584 4.970 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(O)c2)cc1OC ZINC000000870746 553808987 /nfs/dbraw/zinc/80/89/87/553808987.db2.gz ALCASMRJUTVXAA-NFQMXDRXSA-N 0 0 491.584 4.970 50 30 JJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(Br)cc2)nc1 ZINC000001010081 553899546 /nfs/dbraw/zinc/89/95/46/553899546.db2.gz ZYZFJJZGZLCLOC-OAQYLSRUSA-N 0 0 452.352 4.759 50 30 JJEARN CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 ZINC000001022727 553900558 /nfs/dbraw/zinc/90/05/58/553900558.db2.gz RHWWOPLDWQTWCM-HXUWFJFHSA-N 0 0 467.909 4.593 50 30 JJEARN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(OC)cc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000001057451 553901814 /nfs/dbraw/zinc/90/18/14/553901814.db2.gz SGTCURCKMFXAGO-PFBJBMPXSA-N 0 0 461.521 4.988 50 30 JJEARN COC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 ZINC000001058771 553902465 /nfs/dbraw/zinc/90/24/65/553902465.db2.gz HBOXNKQAOLOOLZ-IBGZPJMESA-N 0 0 471.479 4.691 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000001077675 553904991 /nfs/dbraw/zinc/90/49/91/553904991.db2.gz SNASITJJMNGRAI-CMJOXMDJSA-N 0 0 451.906 4.603 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000001095836 553906557 /nfs/dbraw/zinc/90/65/57/553906557.db2.gz BFIFLYMSRMEUCB-AFMDSPMNSA-N 0 0 477.557 4.637 50 30 JJEARN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000001098746 553906965 /nfs/dbraw/zinc/90/69/65/553906965.db2.gz KXLUELGANHAXHL-UHFFFAOYSA-N 0 0 486.568 4.722 50 30 JJEARN C=CCn1c(SCC(=O)NCCc2ccccc2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000001100424 553907738 /nfs/dbraw/zinc/90/77/38/553907738.db2.gz ADCRAAYBZTZLIS-UHFFFAOYSA-N 0 0 465.600 4.663 50 30 JJEARN O=C(c1ccc2c(c1)OCO2)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000001110115 553909132 /nfs/dbraw/zinc/90/91/32/553909132.db2.gz SLNJOVXJMSJUCL-NRFANRHFSA-N 0 0 483.307 4.896 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccccc1O ZINC000001119252 553911245 /nfs/dbraw/zinc/91/12/45/553911245.db2.gz KEFGCPCMDUMUBF-UHFFFAOYSA-N 0 0 473.396 4.947 50 30 JJEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000001121743 553912185 /nfs/dbraw/zinc/91/21/85/553912185.db2.gz LXWLTKHIZBNFHN-ZJSXRUAMSA-N 0 0 459.498 4.616 50 30 JJEARN CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OC(C)C ZINC000001126603 553913334 /nfs/dbraw/zinc/91/33/34/553913334.db2.gz XJXKFMPFTHBWLA-OAQYLSRUSA-N 0 0 473.367 4.989 50 30 JJEARN COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Br)cc1O ZINC000001127394 553913701 /nfs/dbraw/zinc/91/37/01/553913701.db2.gz XJBSCNVVCDTKLT-QFIPXVFZSA-N 0 0 479.330 4.811 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@H]3c2ccccn2)cc1 ZINC000001129347 553913760 /nfs/dbraw/zinc/91/37/60/553913760.db2.gz GADZTLBVMSQHHH-WTYVLRPYSA-N 0 0 480.568 4.794 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001129881 553913968 /nfs/dbraw/zinc/91/39/68/553913968.db2.gz DFKOZCCNCLRCPQ-GAJHUEQPSA-N 0 0 450.466 4.659 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc(OC)c(Br)c1 ZINC000001131992 553914480 /nfs/dbraw/zinc/91/44/80/553914480.db2.gz JDGFAKQDDYEPBZ-IVZQSRNASA-N 0 0 486.362 4.975 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1coc2ccc(Cl)cc2c1=O ZINC000001132906 553914726 /nfs/dbraw/zinc/91/47/26/553914726.db2.gz KMTDEVMDSKKNKI-MCMMXHMISA-N 0 0 465.889 4.574 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@@H]3c2cccnc2)cc1 ZINC000001133303 553914775 /nfs/dbraw/zinc/91/47/75/553914775.db2.gz SASOUOOLVZRWAZ-IDISGSTGSA-N 0 0 480.568 4.794 50 30 JJEARN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c(Br)cc1OCc1ccccc1 ZINC000001135812 553915218 /nfs/dbraw/zinc/91/52/18/553915218.db2.gz IAAGVMJRJPZTJF-NRFANRHFSA-N 0 0 459.340 4.644 50 30 JJEARN C=CCn1c(=O)c2c(-c3ccccc3Cl)csc2nc1SCC(=O)NCc1ccco1 ZINC000001141731 553915663 /nfs/dbraw/zinc/91/56/63/553915663.db2.gz LWVZPTKJPJESIX-UHFFFAOYSA-N 0 0 471.991 4.966 50 30 JJEARN C=CCn1c(S[C@@H](CC)C(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000001142529 553916036 /nfs/dbraw/zinc/91/60/36/553916036.db2.gz YQIZRIFSCXHHAM-FQEVSTJZSA-N 0 0 465.535 4.751 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2sc(CC)cc2c1=O ZINC000001152402 553917497 /nfs/dbraw/zinc/91/74/97/553917497.db2.gz DOKCNZOBEYCDAS-UHFFFAOYSA-N 0 0 464.410 4.700 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000001170671 553922605 /nfs/dbraw/zinc/92/26/05/553922605.db2.gz DXULIUZREVMSPB-DEOSSOPVSA-N 0 0 482.492 4.915 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001186070 553930632 /nfs/dbraw/zinc/93/06/32/553930632.db2.gz RZSLDOCKYHEUIR-RLMNYEENSA-N 0 0 456.454 4.786 50 30 JJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000001202015 553931873 /nfs/dbraw/zinc/93/18/73/553931873.db2.gz YELOTMMJZVEGPC-VWLOTQADSA-N 0 0 475.541 4.771 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000001213150 553933017 /nfs/dbraw/zinc/93/30/17/553933017.db2.gz RHRZLSZWJLEFGE-YCRPNKLZSA-N 0 0 474.941 4.574 50 30 JJEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 ZINC000001213077 553933072 /nfs/dbraw/zinc/93/30/72/553933072.db2.gz MYSPDTLFGUXXSH-QFIPXVFZSA-N 0 0 452.894 4.960 50 30 JJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001213161 553933091 /nfs/dbraw/zinc/93/30/91/553933091.db2.gz WSUPHLAFYZQHLX-QVKFZJNVSA-N 0 0 474.941 4.574 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccccc2)cc1 ZINC000001413295 553967156 /nfs/dbraw/zinc/96/71/56/553967156.db2.gz UZQJOEWAJILJPE-VWLOTQADSA-N 0 0 473.525 4.533 50 30 JJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C)cc2)cc1OC ZINC000001413334 553967654 /nfs/dbraw/zinc/96/76/54/553967654.db2.gz QPWXYLACCAKDGS-HSZRJFAPSA-N 0 0 463.555 4.895 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccc(O)c1)c1ccc(F)cc1 ZINC000001414761 553969121 /nfs/dbraw/zinc/96/91/21/553969121.db2.gz UJZSPXRVFBRAMT-DEOSSOPVSA-N 0 0 456.473 4.834 50 30 JJEARN COc1ccc(/C=C2\Oc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc3C2=O)c(OC)c1OC ZINC000001874871 553999925 /nfs/dbraw/zinc/99/99/25/553999925.db2.gz YYNGVQZDLALFBZ-UUYOSTAYSA-N 0 0 463.442 4.816 50 30 JJEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc32)cc1C ZINC000001896671 554001698 /nfs/dbraw/zinc/00/16/98/554001698.db2.gz STPVCVWOOXOXLG-CCVNUDIWSA-N 0 0 479.500 4.826 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Br)OCO2 ZINC000002063603 554018992 /nfs/dbraw/zinc/01/89/92/554018992.db2.gz BAXFFCIYTOWZQQ-FQEVSTJZSA-N 0 0 476.367 4.735 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 ZINC000002069391 554021660 /nfs/dbraw/zinc/02/16/60/554021660.db2.gz DNEVDCBKSVXMBS-LJQANCHMSA-N 0 0 478.383 4.721 50 30 JJEARN C=CCOc1c(I)cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)cc1OC ZINC000002082856 554028425 /nfs/dbraw/zinc/02/84/25/554028425.db2.gz OGOAODYIQHTLTN-GZTJUZNOSA-N 0 0 475.282 4.518 50 30 JJEARN C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2cccc(Br)c2)cc1 ZINC000002085869 554031409 /nfs/dbraw/zinc/03/14/09/554031409.db2.gz UASNFXAQHGKZFJ-QFIPXVFZSA-N 0 0 478.346 4.925 50 30 JJEARN O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C\c1cc(I)ccc1O ZINC000002085727 554031475 /nfs/dbraw/zinc/03/14/75/554031475.db2.gz AHFAYSNRNGBNQU-ZSOIEALJSA-N 0 0 456.692 4.542 50 30 JJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4c(OC)cccc4OC)ccc3C2=O)c(OC)c1 ZINC000002098775 554041820 /nfs/dbraw/zinc/04/18/20/554041820.db2.gz LBEVWZVDKYNXFA-FMCGGJTJSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)c1OC ZINC000002100417 554042380 /nfs/dbraw/zinc/04/23/80/554042380.db2.gz CDJRJXDYWNWCBF-NHDPSOOVSA-N 0 0 492.480 4.565 50 30 biogenic JJEARN COC(=O)[C@@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F ZINC000002191798 554086820 /nfs/dbraw/zinc/08/68/20/554086820.db2.gz DQJLUSKHHOWHMY-XUSGNXJCSA-N 0 0 483.512 4.637 50 30 JJEARN CCOC(=O)[C@@](NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F ZINC000002191818 554086825 /nfs/dbraw/zinc/08/68/25/554086825.db2.gz ISHANKAEPZKAAS-XUSGNXJCSA-N 0 0 483.487 4.547 50 30 JJEARN CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CCCCCC2)C(F)(F)F ZINC000002228545 554104275 /nfs/dbraw/zinc/10/42/75/554104275.db2.gz CTUPETODBHMOLQ-JOCHJYFZSA-N 0 0 479.524 4.942 50 30 JJEARN Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc(Br)c1 ZINC000002264830 554124355 /nfs/dbraw/zinc/12/43/55/554124355.db2.gz IJXUWIYTJKDXQI-MZJWZYIUSA-N 0 0 491.393 4.874 50 30 JJEARN C=CCNC(=S)NNc1nc2c(c(=O)n1-c1ccccc1C)C1(CCCCC1)Cc1ccccc1-2 ZINC000002292575 554136250 /nfs/dbraw/zinc/13/62/50/554136250.db2.gz VLLKXJTWLPTZPX-UHFFFAOYSA-N 0 0 485.657 4.943 50 30 JJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(C)cc1)C[C@H](C(C)C)OC3 ZINC000002316072 554145659 /nfs/dbraw/zinc/14/56/59/554145659.db2.gz LKJZMGBAXISZHF-QGZVFWFLSA-N 0 0 452.605 4.779 50 30 JJEARN C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1cccs1 ZINC000002335481 554153400 /nfs/dbraw/zinc/15/34/00/554153400.db2.gz SDQVXYOJYJHNKT-UHFFFAOYSA-N 0 0 471.352 4.964 50 30 JJEARN C[C@H](NC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 ZINC000002337350 554154687 /nfs/dbraw/zinc/15/46/87/554154687.db2.gz KCHJLGPZGNDIDD-RDPSFJRHSA-N 0 0 494.574 4.580 50 30 JJEARN COc1cccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)c1OC ZINC000002366918 554168193 /nfs/dbraw/zinc/16/81/93/554168193.db2.gz QRMHWZFDRLBFAK-FJEPWZHXSA-N 0 0 494.555 4.935 50 30 JJEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccc(Cl)c3)c2ncn1-c1ccccc1 ZINC000002367223 554168280 /nfs/dbraw/zinc/16/82/80/554168280.db2.gz KZNYKNODCBKUPR-CCVNUDIWSA-N 0 0 450.889 4.819 50 30 JJEARN COc1ccccc1/C=N/n1c(N)c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000002381198 554175592 /nfs/dbraw/zinc/17/55/92/554175592.db2.gz SRDFRLBVQKCBOZ-CCVNUDIWSA-N 0 0 470.920 4.963 50 30 JJEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1C ZINC000002393219 554180070 /nfs/dbraw/zinc/18/00/70/554180070.db2.gz LTKSLVIIMYKXFU-AREMUKBSSA-N 0 0 497.624 4.612 50 30 JJEARN Cc1ccc(N2C(=O)[C@@](NC(=O)c3ccccc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002398608 554184370 /nfs/dbraw/zinc/18/43/70/554184370.db2.gz NQKGQEOYQNSFDV-XMMPIXPASA-N 0 0 456.464 4.716 50 30 JJEARN Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O ZINC000002409150 554190625 /nfs/dbraw/zinc/19/06/25/554190625.db2.gz JTZOYAXZAQEHAJ-UVHMKAGCSA-N 0 0 456.893 4.660 50 30 JJEARN CCOC(=O)c1[nH]c2ccc(Cc3ccc4[nH]c(C(=O)OCC)c(CC#N)c4c3)cc2c1CC#N ZINC000002413897 554193953 /nfs/dbraw/zinc/19/39/53/554193953.db2.gz DPFDPUNFDNQVSD-UHFFFAOYSA-N 0 0 468.513 4.726 50 30 JJEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc32)cc1C ZINC000002421022 554198465 /nfs/dbraw/zinc/19/84/65/554198465.db2.gz UTPXTNVICSLRHJ-DHRITJCHSA-N 0 0 461.572 4.560 50 30 JJEARN COc1ccc([C@@H]2c3c4nc(-c5ccccc5OC)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002423449 554199564 /nfs/dbraw/zinc/19/95/64/554199564.db2.gz RYKBPLGNFJCFLO-QFIPXVFZSA-N 0 0 482.540 4.976 50 30 JJEARN CCCCCCCn1c(N)c(S(=O)(=O)c2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000002432126 554205553 /nfs/dbraw/zinc/20/55/53/554205553.db2.gz MLHYNZJSWPCCIX-UHFFFAOYSA-N 0 0 452.580 4.979 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002444531 554211797 /nfs/dbraw/zinc/21/17/97/554211797.db2.gz CNRNVJKLQZYOAI-UHFFFAOYSA-N 0 0 464.591 4.931 50 30 JJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000002449051 554216075 /nfs/dbraw/zinc/21/60/75/554216075.db2.gz WRVUEKSLCOJSGF-LJQANCHMSA-N 0 0 465.918 4.921 50 30 JJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Br)cc1 ZINC000002476882 554225502 /nfs/dbraw/zinc/22/55/02/554225502.db2.gz BAPIOQZYLJWRMB-OXJNMPFZSA-N 0 0 468.347 4.697 50 30 JJEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000002529660 554232943 /nfs/dbraw/zinc/23/29/43/554232943.db2.gz OKMCYVCBKNPODA-ZMOGYAJESA-N 0 0 465.358 4.893 50 30 JJEARN CCOc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1ccc(OC)cc1 ZINC000002543247 554234478 /nfs/dbraw/zinc/23/44/78/554234478.db2.gz GDAYIVNVRYBSPX-WGOQTCKBSA-N 0 0 463.559 4.942 50 30 JJEARN O=C(Oc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1)c1ccccc1Br ZINC000002553270 554235720 /nfs/dbraw/zinc/23/57/20/554235720.db2.gz HRENGTCBMHLEES-OEAKJJBVSA-N 0 0 460.397 4.799 50 30 JJEARN Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2cccc(C)c2)cc1 ZINC000002585048 554237878 /nfs/dbraw/zinc/23/78/78/554237878.db2.gz UNSHTTUQQDULBI-ZVHZXABRSA-N 0 0 487.375 4.598 50 30 JJEARN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1Br ZINC000002584972 554237922 /nfs/dbraw/zinc/23/79/22/554237922.db2.gz KEZKOTAVVRIHJO-YDZHTSKRSA-N 0 0 493.766 4.634 50 30 JJEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 ZINC000002618701 554243278 /nfs/dbraw/zinc/24/32/78/554243278.db2.gz RQWNNDPAGKAWCK-DEOSSOPVSA-N 0 0 478.599 4.854 50 30 JJEARN COc1ccccc1N(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F ZINC000002621548 554246317 /nfs/dbraw/zinc/24/63/17/554246317.db2.gz HFYCDZFFSWBSDR-UHFFFAOYSA-N 0 0 488.544 4.572 50 30 JJEARN N#CCCN(C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1F)c1ccccc1 ZINC000002623836 554247885 /nfs/dbraw/zinc/24/78/85/554247885.db2.gz UGRWSDWWLKHKSP-UHFFFAOYSA-N 0 0 458.522 4.507 50 30 JJEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nnc1-c1ccccc1OC ZINC000002629873 554252382 /nfs/dbraw/zinc/25/23/82/554252382.db2.gz DARFTRPJHCVCIQ-OAHLLOKOSA-N 0 0 479.631 4.928 50 30 JJEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 ZINC000002631477 554253151 /nfs/dbraw/zinc/25/31/51/554253151.db2.gz XCZFVIFDKWOCTN-UHFFFAOYSA-N 0 0 454.559 4.677 50 30 JJEARN CN(C)S(=O)(=O)c1ccc(C(=O)O/C(=C/C(=O)c2ccc3ccccc3c2)C(F)(F)F)cc1 ZINC000002631257 554253222 /nfs/dbraw/zinc/25/32/22/554253222.db2.gz OFULCDIGKDARBE-KGENOOAVSA-N 0 0 477.460 4.576 50 30 JJEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1nc2ccc(OCC)cc2s1 ZINC000002664330 554277083 /nfs/dbraw/zinc/27/70/83/554277083.db2.gz OWTBFMHBNFCGSA-UHFFFAOYSA-N 0 0 499.593 4.921 50 30 JJEARN COc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000002757496 554329154 /nfs/dbraw/zinc/32/91/54/554329154.db2.gz VLGGXHXTCSDFCZ-VWLOTQADSA-N 0 0 461.558 4.921 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(F)c1 ZINC000002757523 554329182 /nfs/dbraw/zinc/32/91/82/554329182.db2.gz AGXGFYUHDQTNHK-IBVKSMDESA-N 0 0 479.548 4.776 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000002758302 554329895 /nfs/dbraw/zinc/32/98/95/554329895.db2.gz JDCJIWUJHOJBOU-KBMIEXCESA-N 0 0 476.529 4.536 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cccs1 ZINC000002758792 554330347 /nfs/dbraw/zinc/33/03/47/554330347.db2.gz SWIJNQFWJWRKED-NPMXOYFQSA-N 0 0 457.979 4.953 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000002759244 554330938 /nfs/dbraw/zinc/33/09/38/554330938.db2.gz KNPVDVDUPWRLSN-VWLOTQADSA-N 0 0 492.528 4.713 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002765328 554333411 /nfs/dbraw/zinc/33/34/11/554333411.db2.gz GGAWASQNOTUBQO-BVZFJXPGSA-N 0 0 476.529 4.918 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002772135 554337390 /nfs/dbraw/zinc/33/73/90/554337390.db2.gz CGYIECZMEFDUEN-AVRWGWEMSA-N 0 0 476.529 4.918 50 30 JJEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000002788516 554345423 /nfs/dbraw/zinc/34/54/23/554345423.db2.gz CSOPWWZXQOWWLI-KOSHJBKYSA-N 0 0 496.585 4.986 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002826419 554366314 /nfs/dbraw/zinc/36/63/14/554366314.db2.gz QUZWRYNAKDVDGZ-OPAMFIHVSA-N 0 0 452.532 4.971 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(OC)cc1OC ZINC000002830571 554367665 /nfs/dbraw/zinc/36/76/65/554367665.db2.gz IYUHOIZFGIJIGB-QYBDOPJKSA-N 0 0 477.557 4.637 50 30 JJEARN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(OCC)cc1 ZINC000002848362 554377369 /nfs/dbraw/zinc/37/73/69/554377369.db2.gz ZCMAVJFXZSISLG-UHFFFAOYSA-N 0 0 452.580 4.789 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1cc(Br)ccc1O ZINC000002850852 554378638 /nfs/dbraw/zinc/37/86/38/554378638.db2.gz AKROXNUDIDYIEX-UHFFFAOYSA-N 0 0 473.396 4.892 50 30 JJEARN COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000002862553 554389297 /nfs/dbraw/zinc/38/92/97/554389297.db2.gz MDFCZYWAVWMCIE-JTQLQIEISA-N 0 0 478.437 4.951 50 30 JJEARN CCOc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c(Cl)c(Br)c1O ZINC000002863743 554390243 /nfs/dbraw/zinc/39/02/43/554390243.db2.gz QQAUMGMALMUIBO-GOSISDBHSA-N 0 0 481.799 4.726 50 30 JJEARN CCCCOc1cc(Br)c([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC ZINC000002863818 554390261 /nfs/dbraw/zinc/39/02/61/554390261.db2.gz NQMJFCCDUWSIIE-QFIPXVFZSA-N 0 0 473.367 4.991 50 30 JJEARN C=CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccccc1C ZINC000002866978 554392060 /nfs/dbraw/zinc/39/20/60/554392060.db2.gz JKSUPTWHDOVOIF-UHFFFAOYSA-N 0 0 489.523 4.703 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)cc1 ZINC000002867985 554393234 /nfs/dbraw/zinc/39/32/34/554393234.db2.gz BGVJWEOLVHNTKM-KOSHJBKYSA-N 0 0 467.587 4.698 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000002886814 554406717 /nfs/dbraw/zinc/40/67/17/554406717.db2.gz WEWIJLMDBINJJG-UHFFFAOYSA-N 0 0 482.543 4.851 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000006156995 554513107 /nfs/dbraw/zinc/51/31/07/554513107.db2.gz YLQOVWRDAMZCPM-FQEVSTJZSA-N 0 0 465.303 4.636 50 30 JJEARN COCc1cc(C)nc(N=NCc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)c1C#N ZINC000006177747 554515316 /nfs/dbraw/zinc/51/53/16/554515316.db2.gz IDUBLSMZALPHBT-AUEPDCJTSA-N 0 0 470.283 4.785 50 30 JJEARN CCOc1cccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000006197089 554519183 /nfs/dbraw/zinc/51/91/83/554519183.db2.gz HWHMWEKYYJPSSM-BCHFMIIMSA-N 0 0 477.557 4.637 50 30 JJEARN CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(CCC#N)c3ccc(F)cc3)cc2)cc1 ZINC000006268097 554523697 /nfs/dbraw/zinc/52/36/97/554523697.db2.gz WRBQSCDLFABPJE-UHFFFAOYSA-N 0 0 467.522 4.586 50 30 JJEARN Cc1ccc(S(=O)(=O)/N=C2\C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1 ZINC000006320995 554530834 /nfs/dbraw/zinc/53/08/34/554530834.db2.gz XCJBECIIFHPJBI-KEBDBYFISA-N 0 0 469.988 4.744 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(OC)c(OC)c(OC)c2)C1=O ZINC000006378640 554532454 /nfs/dbraw/zinc/53/24/54/554532454.db2.gz WATYSURKVVWLHP-UYRXBGFRSA-N 0 0 455.532 4.564 50 30 JJEARN CCN1C(=O)/C(=C\c2cc(I)c(OC)c(OC)c2)S/C1=N/c1ccccc1 ZINC000006565999 554551708 /nfs/dbraw/zinc/55/17/08/554551708.db2.gz NOJYNUFNFGYQEI-LBCNESNHSA-N 0 0 494.354 4.932 50 30 JJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OCC ZINC000006578037 554553832 /nfs/dbraw/zinc/55/38/32/554553832.db2.gz FCEDCZKIGCHWOT-XMMPIXPASA-N 0 0 454.482 4.901 50 30 JJEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N\c1ccc(OC)cc1 ZINC000008385168 554568173 /nfs/dbraw/zinc/56/81/73/554568173.db2.gz LXPBPZBURXOIFU-LTRAUPRXSA-N 0 0 452.363 4.982 50 30 JJEARN Cc1cc(C)n(-c2nc(N=NCc3ccc(Br)cc3)nc(Nc3ccc(C)cc3)n2)n1 ZINC000008385129 554568231 /nfs/dbraw/zinc/56/82/31/554568231.db2.gz PFAOPIGEHAHJGF-ZMOGYAJESA-N 0 0 477.370 4.935 50 30 JJEARN CCOc1ccccc1/C=C/C(=O)c1cc(Br)cc(Br)c(=O)c1O ZINC000008397916 554572868 /nfs/dbraw/zinc/57/28/68/554572868.db2.gz CUHZYJWFKFDMDT-BQYQJAHWSA-N 0 0 454.114 4.572 50 30 JJEARN CCCCCCCCCCCCCCCCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008398376 554573298 /nfs/dbraw/zinc/57/32/98/554573298.db2.gz WNCIAWBFDUTSNB-UHFFFAOYSA-N 0 0 475.678 4.741 50 30 JJEARN O=C(/N=C1\S/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)N1c1ccccc1)c1ccccc1 ZINC000008400327 554575458 /nfs/dbraw/zinc/57/54/58/554575458.db2.gz OVSPOGZVVSMKBD-HURQXZJTSA-N 0 0 469.566 4.841 50 30 JJEARN COc1ccccc1N1C(=O)/C(=C\c2ccc(NC(C)=O)cc2)S/C1=N\C(=O)c1ccccc1 ZINC000008400311 554575520 /nfs/dbraw/zinc/57/55/20/554575520.db2.gz QMUZOISKKOINGY-AQTFJQEXSA-N 0 0 471.538 4.971 50 30 JJEARN Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000008400536 554575775 /nfs/dbraw/zinc/57/57/75/554575775.db2.gz 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554736786 /nfs/dbraw/zinc/73/67/86/554736786.db2.gz BFCZQYTVVHOXPY-NRFANRHFSA-N 0 0 479.330 4.631 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2)cc1Cl ZINC000008836747 554737079 /nfs/dbraw/zinc/73/70/79/554737079.db2.gz QPPAUYGYQYIUFY-QHCPKHFHSA-N 0 0 495.963 4.612 50 30 JJEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC ZINC000008845995 554744181 /nfs/dbraw/zinc/74/41/81/554744181.db2.gz VFRJHHFBZVWBJG-DEOSSOPVSA-N 0 0 472.472 4.959 50 30 JJEARN Cc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)o1 ZINC000008846399 554744848 /nfs/dbraw/zinc/74/48/48/554744848.db2.gz ZJFYJJTZRREDJL-UAVUOLJFSA-N 0 0 453.560 4.733 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000008859873 554756352 /nfs/dbraw/zinc/75/63/52/554756352.db2.gz NQLKWHOAPHRYFQ-VWLOTQADSA-N 0 0 488.540 4.666 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)c1C#N ZINC000008860852 554757325 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CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)cc1 ZINC000009354709 555118891 /nfs/dbraw/zinc/11/88/91/555118891.db2.gz ZKZIDMPKPRIRBL-MRXNPFEDSA-N 0 0 459.637 4.808 50 30 JJEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nnc(-c3ccco3)o2)c1C#N ZINC000009365198 555126007 /nfs/dbraw/zinc/12/60/07/555126007.db2.gz CTUYECJJRCVMSV-UHFFFAOYSA-N 0 0 451.483 4.538 50 30 JJEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2ccc(C)o2)c1 ZINC000009435090 555205931 /nfs/dbraw/zinc/20/59/31/555205931.db2.gz IJXRKNQYRYTPET-HRFSGMKKSA-N 0 0 479.573 4.926 50 30 JJEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)NC4(CCCCCC4)C3=O)sc2C1 ZINC000009446591 555219913 /nfs/dbraw/zinc/21/99/13/555219913.db2.gz NCTYHOOAZPMHMQ-MRXNPFEDSA-N 0 0 470.639 4.744 50 30 JJEARN Cc1c(-c2ccccc2)oc2c(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)cccc2c1=O ZINC000009459522 555227107 /nfs/dbraw/zinc/22/71/07/555227107.db2.gz JKEZJSCNIMAVDH-QGZVFWFLSA-N 0 0 452.466 4.824 50 30 JJEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nncn2-c2ccccc2F)c1C#N ZINC000009470893 555254331 /nfs/dbraw/zinc/25/43/31/555254331.db2.gz LPCWTBAVCVHDLF-UHFFFAOYSA-N 0 0 452.559 4.932 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)c1C#N ZINC000009499659 555284292 /nfs/dbraw/zinc/28/42/92/555284292.db2.gz HQSCKCNCOAALBZ-KRWDZBQOSA-N 0 0 482.635 4.541 50 30 JJEARN Cc1cccc(C)c1-n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O ZINC000009510151 555299177 /nfs/dbraw/zinc/29/91/77/555299177.db2.gz PHUOPRPXTBVGJV-UHFFFAOYSA-N 0 0 485.525 4.513 50 30 JJEARN C=CCN(CC=C)C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(C)cc1C ZINC000013140144 555337158 /nfs/dbraw/zinc/33/71/58/555337158.db2.gz TVFMGOYLMIOCDD-UHFFFAOYSA-N 0 0 453.633 4.974 50 30 JJEARN CCc1ccc(-n2c(SCC(=O)N(C)C3(C#N)CCCCC3)nc3ccccc3c2=O)cc1 ZINC000009634263 555339062 /nfs/dbraw/zinc/33/90/62/555339062.db2.gz JAPCQVJSHFDTPT-UHFFFAOYSA-N 0 0 460.603 4.725 50 30 JJEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000013142603 555341107 /nfs/dbraw/zinc/34/11/07/555341107.db2.gz ZSMUQPJWPNLFOE-HSZRJFAPSA-N 0 0 475.570 4.920 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccncc1 ZINC000013164502 555365120 /nfs/dbraw/zinc/36/51/20/555365120.db2.gz QSPNYMKIPFTMKK-OAHLLOKOSA-N 0 0 464.620 4.847 50 30 JJEARN C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Oc2cccc([N+](=O)[O-])c2)ccc1Cl ZINC000013164576 555365502 /nfs/dbraw/zinc/36/55/02/555365502.db2.gz SZVCITKOYUADTL-UHFFFAOYSA-N 0 0 490.896 4.988 50 30 JJEARN Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc3ccccc3c2=O)cc1 ZINC000009662518 555368385 /nfs/dbraw/zinc/36/83/85/555368385.db2.gz UDCISEVDHMXEJT-UHFFFAOYSA-N 0 0 472.545 4.872 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2-c2ccc(C)cc2)cc1 ZINC000009665108 555375527 /nfs/dbraw/zinc/37/55/27/555375527.db2.gz YLYRVVVHNZPGMQ-UHFFFAOYSA-N 0 0 455.543 4.854 50 30 JJEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1 ZINC000009586456 555397160 /nfs/dbraw/zinc/39/71/60/555397160.db2.gz GLFKHICUNASDQQ-OAHLLOKOSA-N 0 0 490.610 4.990 50 30 JJEARN COc1cc(/C=C2\S/C(=N\c3ccc4c(c3)OCO4)N(c3ccc4c(c3)OCO4)C2=O)ccc1O ZINC000013424185 555398202 /nfs/dbraw/zinc/39/82/02/555398202.db2.gz CYMOLRFTHUYPGB-CFAWKHNNSA-N 0 0 490.493 4.667 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(O)c(OC)c1)Nc1ccc(Br)cc1-2 ZINC000009601917 555427514 /nfs/dbraw/zinc/42/75/14/555427514.db2.gz VHINNYVVRLPQAN-GOSISDBHSA-N 0 0 473.352 4.797 50 30 JJEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Br)cc3)[C@@H](C(C)=O)[C@](C)(O)C2)cc1 ZINC000009602069 555428225 /nfs/dbraw/zinc/42/82/25/555428225.db2.gz PERIGLDPHXXIIR-RBZQAINGSA-N 0 0 472.379 4.856 50 30 JJEARN Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)n1C ZINC000009618442 555455213 /nfs/dbraw/zinc/45/52/13/555455213.db2.gz QGTSYZHSRIACGB-UHFFFAOYSA-N 0 0 478.553 4.592 50 30 JJEARN CCCN(Cc1nnc(-c2ccco2)o1)[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009739177 555470646 /nfs/dbraw/zinc/47/06/46/555470646.db2.gz QZAURQFRPNFPMJ-HNNXBMFYSA-N 0 0 453.568 4.771 50 30 JJEARN COc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000013552865 555493007 /nfs/dbraw/zinc/49/30/07/555493007.db2.gz ZUAJOJPWYWRXNU-GYCJOSAFSA-N 0 0 462.502 4.673 50 30 JJEARN CNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000013559250 555494541 /nfs/dbraw/zinc/49/45/41/555494541.db2.gz AXJQVVLKUYCICH-NRFANRHFSA-N 0 0 487.412 4.761 50 30 in-vitro JJEARN O=C1/C(=N\c2ccc(OC(F)(F)F)cc2)c2ccccc2N1CN1CCN(c2ccccc2)CC1 ZINC000019848435 555509789 /nfs/dbraw/zinc/50/97/89/555509789.db2.gz GANXJLDTLKPPRI-KRUMMXJUSA-N 0 0 480.490 4.832 50 30 JJEARN COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000019848656 555510232 /nfs/dbraw/zinc/51/02/32/555510232.db2.gz WRSXQQLMCXEJHE-QFIPXVFZSA-N 0 0 453.922 4.766 50 30 JJEARN COc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)C=Cc3cccs3)cc2)cc1 ZINC000013574992 555513713 /nfs/dbraw/zinc/51/37/13/555513713.db2.gz XTAHHJUSPYPXSG-OUKQBFOZSA-N 0 0 477.538 4.798 50 30 JJEARN N#Cc1c2c(sc1N1C(=O)C[C@H](Sc3cccc(N)c3)C1=O)C[C@H](c1ccccc1)CC2 ZINC000013576156 555514975 /nfs/dbraw/zinc/51/49/75/555514975.db2.gz AJLWJNZKZRCTSI-ZHRRBRCNSA-N 0 0 459.596 4.899 50 30 JJEARN C=CCn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccc(C)c(Cl)c1 ZINC000019899302 555534784 /nfs/dbraw/zinc/53/47/84/555534784.db2.gz MFLAQIMGTMOHLH-UHFFFAOYSA-N 0 0 482.053 4.529 50 30 JJEARN CC1(C)CCC[C@@](C)(C#CCN2CCc3ccccc3[C@@H]2CN2C(=O)c3ccccc3C2=O)O1 ZINC000019934042 555551278 /nfs/dbraw/zinc/55/12/78/555551278.db2.gz IVXVPTKNSXUVIX-SVEHJYQDSA-N 0 0 456.586 4.623 50 30 JJEARN CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(Cc2ccccc2)CC1 ZINC000019944127 555562328 /nfs/dbraw/zinc/56/23/28/555562328.db2.gz SIHVHUKZWPHURT-VWLOTQADSA-N 0 0 486.660 4.685 50 30 JJEARN CCCCS(=O)(=O)C[C@@H](O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000009993145 555587844 /nfs/dbraw/zinc/58/78/44/555587844.db2.gz DCHILUUHPPZWGO-NRFANRHFSA-N 0 0 466.628 4.955 50 30 JJEARN CCc1ccc(NC(=O)c2sc3nc(N)c(C#N)c(-c4ccc(OC)c(OC)c4)c3c2N)cc1 ZINC000020025950 555603488 /nfs/dbraw/zinc/60/34/88/555603488.db2.gz SKQQNDXAODEFGK-UHFFFAOYSA-N 0 0 473.558 4.831 50 30 JJEARN Cc1c(N2C(=S)N=C(Nc3ccccc3C)[C@@]23CCOC(C)(C)C3)c(=O)n(-c2ccccc2)n1C ZINC000013748406 555607718 /nfs/dbraw/zinc/60/77/18/555607718.db2.gz YYXBURMPWJFCOX-MHZLTWQESA-N 0 0 489.645 4.957 50 30 JJEARN C=CCOc1ccccc1/C=C1/SC(=S)N(CN2CCN(c3ccc(C)cc3)CC2)C1=O ZINC000020057893 555621446 /nfs/dbraw/zinc/62/14/46/555621446.db2.gz VIRMYSKCBILKGT-HAVVHWLPSA-N 0 0 465.644 4.541 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccs2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1 ZINC000020059654 555622914 /nfs/dbraw/zinc/62/29/14/555622914.db2.gz DMDHAFZYCRVSNC-NUANOYTQSA-N 0 0 492.641 4.898 50 30 JJEARN C=CCOc1ccc(/C=C2/SC(=S)N(CN3CCN(c4cccc(C)c4)CC3)C2=O)cc1 ZINC000020064533 555624783 /nfs/dbraw/zinc/62/47/83/555624783.db2.gz HKJVCFFAAQYKLG-HAVVHWLPSA-N 0 0 465.644 4.541 50 30 JJEARN CC(=O)c1cc2c(cc1NC(=NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1)OCO2 ZINC000013812769 555628821 /nfs/dbraw/zinc/62/88/21/555628821.db2.gz OCFLXZSCJPAQAF-UHFFFAOYSA-N 0 0 474.897 4.658 50 30 JJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000020092200 555631884 /nfs/dbraw/zinc/63/18/84/555631884.db2.gz YGCKXGYQAZPINY-NRFANRHFSA-N 0 0 463.519 4.509 50 30 JJEARN COc1cccc(C(=O)[C@@H]2[C@@H](c3ccccc3)C(C#N)(C#N)[C@H]3C=Cc4cc(OC)ccc4N32)c1 ZINC000013899483 555645831 /nfs/dbraw/zinc/64/58/31/555645831.db2.gz SBJXEAMVGOAQFZ-PFBJBMPXSA-N 0 0 461.521 4.988 50 30 JJEARN C#CCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C1=O ZINC000013939694 555649653 /nfs/dbraw/zinc/64/96/53/555649653.db2.gz RIZIJICSZBZHMH-WQRHYEAKSA-N 0 0 473.304 4.606 50 30 JJEARN C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O ZINC000013939668 555649677 /nfs/dbraw/zinc/64/96/77/555649677.db2.gz DLDBLEGIAVECGM-PDGQHHTCSA-N 0 0 458.333 4.706 50 30 JJEARN CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000010220632 555653858 /nfs/dbraw/zinc/65/38/58/555653858.db2.gz INEQDUIDSSOJFF-UHFFFAOYSA-N 0 0 457.621 4.704 50 30 JJEARN N#Cc1c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c1-c1ccc(Cl)cc1 ZINC000020131975 555656780 /nfs/dbraw/zinc/65/67/80/555656780.db2.gz KCLDOQPXYYEISI-UHFFFAOYSA-N 0 0 472.913 4.809 50 30 JJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020135169 555659634 /nfs/dbraw/zinc/65/96/34/555659634.db2.gz LYDIPOWJPDBUBB-AREMUKBSSA-N 0 0 488.584 4.857 50 30 JJEARN CCOC(=O)C1=C(CSc2nc(C(F)F)cc(C)c2C#N)N(CC)C(=O)N[C@H]1c1ccccc1 ZINC000013960536 555663765 /nfs/dbraw/zinc/66/37/65/555663765.db2.gz KNZOLYHDPJHDAH-FQEVSTJZSA-N 0 0 486.544 4.895 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000014008882 555668906 /nfs/dbraw/zinc/66/89/06/555668906.db2.gz WQSUIYGGCRKNEB-SFQUDFHCSA-N 0 0 475.950 4.909 50 30 JJEARN COc1ccc(/N=C2\NC(=O)/C(=C\c3cccc(OC)c3OCC(=O)Nc3ccccc3)S2)cc1 ZINC000014008723 555669008 /nfs/dbraw/zinc/66/90/08/555669008.db2.gz PGXGXPXPBSWZED-PXLXIMEGSA-N 0 0 489.553 4.613 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000020176401 555682243 /nfs/dbraw/zinc/68/22/43/555682243.db2.gz OVJPPXCLWMJCQJ-FIMBPPNMSA-N 0 0 495.616 4.964 50 30 JJEARN CCOc1ccc(S(=O)(=O)N/N=C/c2ccc(COc3ccc(Cl)c(Cl)c3)o2)cc1 ZINC000020176928 555682818 /nfs/dbraw/zinc/68/28/18/555682818.db2.gz INSIAECJQQFUKS-FSJBWODESA-N 0 0 469.346 4.877 50 30 JJEARN CCCN(CCC)S(=O)(=O)c1ccc2[nH]cc(/C=N/NC(=S)Nc3ccc(C)cc3C)c2c1 ZINC000020183291 555690213 /nfs/dbraw/zinc/69/02/13/555690213.db2.gz OWNINHTZPWYCEU-WGOQTCKBSA-N 0 0 485.679 4.916 50 30 JJEARN N#Cc1c(NC(=O)CSCC(=O)Nc2sc3c(c2C#N)CCCC3)sc2c1CCCC2 ZINC000014162134 555716423 /nfs/dbraw/zinc/71/64/23/555716423.db2.gz LTTZQQGWYLRPAN-UHFFFAOYSA-N 0 0 470.645 4.621 50 30 JJEARN C=CCN(C(=O)c1cccc(S(=O)(=O)N(CCC)CCC)c1)c1nc2c(s1)CCCC2 ZINC000014165507 555718390 /nfs/dbraw/zinc/71/83/90/555718390.db2.gz YYCVUFIAPNJAGJ-UHFFFAOYSA-N 0 0 461.653 4.665 50 30 JJEARN N#C[C@H](c1ccc(Br)cc1)N1CCN([C@H](C#N)c2ccc(Br)cc2)CC1 ZINC000020265579 555747761 /nfs/dbraw/zinc/74/77/61/555747761.db2.gz IGAONFVLUHPZQU-WOJBJXKFSA-N 0 0 474.200 4.659 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 ZINC000020322504 555771047 /nfs/dbraw/zinc/77/10/47/555771047.db2.gz CLBJMXQBANXGIU-HRRBBWQUSA-N 0 0 491.559 4.918 50 30 JJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000020322638 555771112 /nfs/dbraw/zinc/77/11/12/555771112.db2.gz DEPDDYJSUMFXTB-AVRWGWEMSA-N 0 0 463.505 4.868 50 30 JJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000020322643 555771118 /nfs/dbraw/zinc/77/11/18/555771118.db2.gz DEPDDYJSUMFXTB-BVZFJXPGSA-N 0 0 463.505 4.868 50 30 JJEARN CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000012140071 555916680 /nfs/dbraw/zinc/91/66/80/555916680.db2.gz RWMFCSKCMIIBII-MRXNPFEDSA-N 0 0 459.637 4.808 50 30 JJEARN CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000012140079 555916688 /nfs/dbraw/zinc/91/66/88/555916688.db2.gz QYPWRLYHWGQNEH-UHFFFAOYSA-N 0 0 459.637 4.952 50 30 JJEARN COc1cccc([C@H](CN2CCN(C(=O)CCC3CCCC3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000022657445 555941194 /nfs/dbraw/zinc/94/11/94/555941194.db2.gz ACOHFLRDYIBVDS-NDEPHWFRSA-N 0 0 475.633 4.939 50 30 JJEARN N#Cc1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc(-c2cccs2)cc1C(F)(F)F ZINC000012534332 556006406 /nfs/dbraw/zinc/00/64/06/556006406.db2.gz XGBRVAQEHNMXTD-UHFFFAOYSA-N 0 0 474.489 4.778 50 30 JJEARN N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000015840306 556023464 /nfs/dbraw/zinc/02/34/64/556023464.db2.gz QCTGUHSWDCKCNC-ZHACJKMWSA-N 0 0 454.555 4.823 50 30 JJEARN COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3ccc(C(C)=O)cc3)cc2)cc1 ZINC000015856144 556024297 /nfs/dbraw/zinc/02/42/97/556024297.db2.gz JOYXAJKTLPAWIA-FOCLMDBBSA-N 0 0 450.516 4.507 50 30 JJEARN C=CCc1ccccc1OC[C@@H](O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1 ZINC000012550720 556032053 /nfs/dbraw/zinc/03/20/53/556032053.db2.gz YBHNDXAMSPSSRB-JOCHJYFZSA-N 0 0 474.586 4.598 50 30 JJEARN N#Cc1cccc(C(=O)N2CCN([C@H](c3ccccc3)c3ccc(Br)cc3)CC2)c1 ZINC000023336065 556045796 /nfs/dbraw/zinc/04/57/96/556045796.db2.gz DAGNUVWKPGIUTQ-XMMPIXPASA-N 0 0 460.375 4.868 50 30 JJEARN C=CCn1c(SCC(=O)N(C)Cc2ccccc2Br)nc2ccc(Cl)cc2c1=O ZINC000012581307 556079067 /nfs/dbraw/zinc/07/90/67/556079067.db2.gz UFBJSARYBLFLOW-UHFFFAOYSA-N 0 0 492.826 4.749 50 30 JJEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000015982174 556100453 /nfs/dbraw/zinc/10/04/53/556100453.db2.gz RMTXDWKDTNXVND-UHFFFAOYSA-N 0 0 489.597 4.661 50 30 JJEARN CCOc1ccc(CN(C)CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC ZINC000023936409 556102606 /nfs/dbraw/zinc/10/26/06/556102606.db2.gz WKJFPDQOIIWLTM-UHFFFAOYSA-N 0 0 456.524 4.846 50 30 JJEARN C=CCn1c(=S)n(CN2CCN(c3nccs3)CC2)nc1-c1ccc(Cl)cc1Cl ZINC000012773140 556110355 /nfs/dbraw/zinc/11/03/55/556110355.db2.gz VAZFPVFEIYAGIT-UHFFFAOYSA-N 0 0 467.451 4.810 50 30 JJEARN C=CCN(Cc1ccc(Cl)s1)C(=O)CSc1ncnc2c1cnn2-c1ccccc1 ZINC000012806082 556114923 /nfs/dbraw/zinc/11/49/23/556114923.db2.gz DASUDKSJJJJIQV-UHFFFAOYSA-N 0 0 455.996 4.837 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1C1CCCCC1 ZINC000012814636 556115185 /nfs/dbraw/zinc/11/51/85/556115185.db2.gz JVZOSCHKOQJHBA-DUXBZUBYSA-N 0 0 471.671 4.787 50 30 JJEARN C=CCN(C(=O)c1cc(S(=O)(=O)N2CCCC[C@H]2C)ccc1C)c1nc2c(s1)CCCC2 ZINC000023996003 556115740 /nfs/dbraw/zinc/11/57/40/556115740.db2.gz XPRSVIUQRYXIPT-GOSISDBHSA-N 0 0 473.664 4.726 50 30 JJEARN COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)ON=C2CCCCC2)n1 ZINC000012845333 556117473 /nfs/dbraw/zinc/11/74/73/556117473.db2.gz VLSLMYNTMWIAQE-UHFFFAOYSA-N 0 0 499.511 4.588 50 30 JJEARN C=CCn1c(SCC(=O)N(CC)C[C@H]2COc3ccccc3O2)nnc1-c1ccc(Cl)cc1 ZINC000012860260 556118910 /nfs/dbraw/zinc/11/89/10/556118910.db2.gz MKHLNOPKRSLPGV-IBGZPJMESA-N 0 0 485.009 4.565 50 30 JJEARN C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccccc3C)N2C1=O ZINC000012882058 556123781 /nfs/dbraw/zinc/12/37/81/556123781.db2.gz GMZIKYJEZSIUDK-BDYUSTAISA-N 0 0 490.563 4.875 50 30 biogenic JJEARN C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1 ZINC000024835020 556158613 /nfs/dbraw/zinc/15/86/13/556158613.db2.gz CTDMDOZSGFGQEK-INIZCTEOSA-N 0 0 482.934 4.616 50 30 JJEARN C[C@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1 ZINC000024835015 556158621 /nfs/dbraw/zinc/15/86/21/556158621.db2.gz CTDMDOZSGFGQEK-MRXNPFEDSA-N 0 0 482.934 4.616 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000016866199 556170502 /nfs/dbraw/zinc/17/05/02/556170502.db2.gz XWRIXJDOGRWNEL-QGZVFWFLSA-N 0 0 475.618 4.895 50 30 JJEARN N#Cc1cccc(C(=O)N2CCN(c3nc4nccc(-c5ccc(C6CCCCC6)cc5)n4n3)CC2)c1 ZINC000025150430 556190911 /nfs/dbraw/zinc/19/09/11/556190911.db2.gz YVQLAVASOURISC-UHFFFAOYSA-N 0 0 491.599 4.673 50 30 JJEARN CCOC(=O)c1cc2cc(C(=O)Nc3nnc(SCc4ccc(C#N)cc4)s3)ccc2[nH]1 ZINC000013011553 556203600 /nfs/dbraw/zinc/20/36/00/556203600.db2.gz YRLPACJECCFKFO-UHFFFAOYSA-N 0 0 463.544 4.612 50 30 JJEARN N#Cc1ccc(N2CCC(C(=O)Nc3ncc(Cc4cccc(C(F)(F)F)c4)s3)CC2)nc1 ZINC000025282767 556207336 /nfs/dbraw/zinc/20/73/36/556207336.db2.gz HDKSLWKRVREFPC-UHFFFAOYSA-N 0 0 471.508 4.874 50 30 JJEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccc2oc(C3CC3)nc2c1 ZINC000025301952 556208017 /nfs/dbraw/zinc/20/80/17/556208017.db2.gz MKUXJRUKQKKJBI-UHFFFAOYSA-N 0 0 456.296 4.756 50 30 JJEARN N#CCCN(C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)c1ccccc1 ZINC000025389712 556211871 /nfs/dbraw/zinc/21/18/71/556211871.db2.gz QIZGBNIHXUAKEF-UHFFFAOYSA-N 0 0 456.527 4.704 50 30 JJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1cccc(Cl)c1C ZINC000017084961 556215738 /nfs/dbraw/zinc/21/57/38/556215738.db2.gz KWYKGUHQGWJUFI-UOODYVSWSA-N 0 0 455.967 4.997 50 30 JJEARN COc1ccc([C@H](CNC(=O)c2ccccc2Sc2ccccc2C#N)N2CCOCC2)cc1 ZINC000025619060 556228149 /nfs/dbraw/zinc/22/81/49/556228149.db2.gz XMEKQCPAPFQGHC-DEOSSOPVSA-N 0 0 473.598 4.521 50 30 JJEARN O=C(Cc1ccccc1)ON[C@@H](Nc1cc([N+](=O)[O-])c(Cl)cc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000025693182 556230197 /nfs/dbraw/zinc/23/01/97/556230197.db2.gz OSQKZKURFZZFSQ-OAHLLOKOSA-N 0 0 498.106 4.555 50 30 JJEARN C=CCn1c(SCCN2CCOCC2)nnc1-c1sc(-c2ccc(Cl)cc2)cc1N ZINC000017173072 556232008 /nfs/dbraw/zinc/23/20/08/556232008.db2.gz PTDMCOLZNYKFMG-UHFFFAOYSA-N 0 0 462.044 4.520 50 30 JJEARN C[C@H]1CCc2c(C#N)c(NC(=O)Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)sc2C1 ZINC000013038522 556236847 /nfs/dbraw/zinc/23/68/47/556236847.db2.gz IJDWGMDPFWPTRT-ZDUSSCGKSA-N 0 0 478.574 4.961 50 30 JJEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1ccc(COc2ccccc2)cc1 ZINC000013056597 556251231 /nfs/dbraw/zinc/25/12/31/556251231.db2.gz HHDVPAFPSKCQFQ-UHFFFAOYSA-N 0 0 477.586 4.769 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Br)cc2)cc1F ZINC000026459062 556254416 /nfs/dbraw/zinc/25/44/16/556254416.db2.gz FOLIAXMSCCSEBR-HXUWFJFHSA-N 0 0 486.293 4.968 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Br)cc2)cc1F ZINC000026459069 556254591 /nfs/dbraw/zinc/25/45/91/556254591.db2.gz FOLIAXMSCCSEBR-FQEVSTJZSA-N 0 0 486.293 4.968 50 30 JJEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(Br)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000017316794 556258407 /nfs/dbraw/zinc/25/84/07/556258407.db2.gz DVLFMWXKMHMAGK-HNNXBMFYSA-N 0 0 460.397 4.845 50 30 JJEARN C=CCN(C(=O)CSc1nc2n[nH]cc2c(=O)n1-c1cccc2ccccc21)c1ccccc1 ZINC000017780232 556266520 /nfs/dbraw/zinc/26/65/20/556266520.db2.gz UFXZAYHIPPOESX-UHFFFAOYSA-N 0 0 467.554 4.573 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000018037299 556278430 /nfs/dbraw/zinc/27/84/30/556278430.db2.gz VUGHWZRXIOUDEI-RUZDIDTESA-N 0 0 488.540 4.584 50 30 JJEARN COC(=O)CN[C@@H](c1ccccc1)c1cc(C)ccc1/N=C/c1cc(OC)c(OC)c(OC)c1 ZINC000027470703 556279308 /nfs/dbraw/zinc/27/93/08/556279308.db2.gz DWVANPANGZEGLL-YYKYCJCRSA-N 0 0 462.546 4.623 50 30 JJEARN Cc1cc(C)nc(NC(=NC(=O)c2cccc(Cl)c2)NCCc2c[nH]c3ccc(F)cc23)n1 ZINC000018063793 556282185 /nfs/dbraw/zinc/28/21/85/556282185.db2.gz ZHHZYDVQAHAIAF-UHFFFAOYSA-N 0 0 464.932 4.808 50 30 JJEARN COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)c1 ZINC000018068192 556283070 /nfs/dbraw/zinc/28/30/70/556283070.db2.gz HCARGNZBFXLZHW-YPKPFQOOSA-N 0 0 450.516 4.507 50 30 JJEARN O=C(NCCc1ccccc1)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(F)cc2)S1 ZINC000027522381 556286121 /nfs/dbraw/zinc/28/61/21/556286121.db2.gz OREKYWDLGXGFIB-FJOMVMCCSA-N 0 0 475.589 4.749 50 30 JJEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000027532718 556292768 /nfs/dbraw/zinc/29/27/68/556292768.db2.gz MUHDQIQVUVBBSW-NRFANRHFSA-N 0 0 460.515 4.811 50 30 JJEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000027532976 556293290 /nfs/dbraw/zinc/29/32/90/556293290.db2.gz KAHSAQQUAQOSIE-OAQYLSRUSA-N 0 0 460.515 4.811 50 30 JJEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000018151840 556294756 /nfs/dbraw/zinc/29/47/56/556294756.db2.gz GRJZNHLPYSYSJP-OAQYLSRUSA-N 0 0 478.346 4.693 50 30 JJEARN C=CCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3)o2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000027662908 556302409 /nfs/dbraw/zinc/30/24/09/556302409.db2.gz HZUYUAZIYYUHGK-NRFANRHFSA-N 0 0 485.989 4.994 50 30 JJEARN COc1cc(OC)c([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000018195819 556302838 /nfs/dbraw/zinc/30/28/38/556302838.db2.gz HTQQOPDYCINPMV-QFIPXVFZSA-N 0 0 475.545 4.804 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Cl)cc1 ZINC000027987973 556310959 /nfs/dbraw/zinc/31/09/59/556310959.db2.gz YKJWPTIZRHAITC-JOCHJYFZSA-N 0 0 457.954 4.908 50 30 JJEARN COc1ccc2[nH]cc(CCNC(=Nc3nc(C)cc(C)n3)NC(=O)CCc3ccccc3)c2c1 ZINC000018222778 556312805 /nfs/dbraw/zinc/31/28/05/556312805.db2.gz RUWYKIGZFCXDHE-UHFFFAOYSA-N 0 0 470.577 4.992 50 30 JJEARN COc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)cc(OC)c1OC ZINC000028053066 556315410 /nfs/dbraw/zinc/31/54/10/556315410.db2.gz NYIGYPGZORYKQX-NPMXOYFQSA-N 0 0 462.502 4.673 50 30 JJEARN CCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000018254429 556316808 /nfs/dbraw/zinc/31/68/08/556316808.db2.gz KQKQWAMHRGXWTD-HSZRJFAPSA-N 0 0 463.603 4.984 50 30 JJEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)nnc1-c1ccc(OC)cc1 ZINC000013121225 556336486 /nfs/dbraw/zinc/33/64/86/556336486.db2.gz QNJMTGLBGKZLJS-GOSISDBHSA-N 0 0 462.619 4.988 50 30 JJEARN C=CCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1[C@H]1COc2ccccc2O1 ZINC000013128382 556347290 /nfs/dbraw/zinc/34/72/90/556347290.db2.gz IWZVFRFGBZYTAB-XMMPIXPASA-N 0 0 490.629 4.550 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 ZINC000019638213 556359075 /nfs/dbraw/zinc/35/90/75/556359075.db2.gz NDBXXDZBQSWCQS-OYHNWAKOSA-N 0 0 498.373 4.698 50 30 biogenic,in-vitro JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 ZINC000019761796 556367163 /nfs/dbraw/zinc/36/71/63/556367163.db2.gz HXECXALATMHGLK-BTYIYWSLSA-N 0 0 474.395 4.775 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000019762228 556367528 /nfs/dbraw/zinc/36/75/28/556367528.db2.gz XENANUDUQJYNDX-FQRUVTKNSA-N 0 0 460.574 4.686 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(OC)ccc1OC ZINC000019770465 556368095 /nfs/dbraw/zinc/36/80/95/556368095.db2.gz AIYPMBVMQIOSCZ-DCFHFQCYSA-N 0 0 491.584 4.645 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000019770808 556368164 /nfs/dbraw/zinc/36/81/64/556368164.db2.gz NDLNEILXTKLSFL-MYYSRTQBSA-N 0 0 497.975 4.900 50 30 JJEARN COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3c(C)oc(-n4cccc4)c3C#N)ccc2C)cc1 ZINC000030712991 556370498 /nfs/dbraw/zinc/37/04/98/556370498.db2.gz BAEXZVPWDFRYDQ-UHFFFAOYSA-N 0 0 490.541 4.621 50 30 JJEARN C=CCN(C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1nc2ccccc2s1 ZINC000032772686 556490352 /nfs/dbraw/zinc/49/03/52/556490352.db2.gz LOXIRGJDKVTQKK-UHFFFAOYSA-N 0 0 499.639 4.781 50 30 JJEARN CCCN(CCC)S(=O)(=O)c1ccc2[nH]cc(/C=N\NC(=S)Nc3cccc(C)c3)c2c1 ZINC000032961199 556577498 /nfs/dbraw/zinc/57/74/98/556577498.db2.gz XECCACZSYWUBQF-XYGWBWBKSA-N 0 0 471.652 4.608 50 30 JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000008440549 569589989 /nfs/dbraw/zinc/58/99/89/569589989.db2.gz YHMWYAYVJPFJPP-HXUWFJFHSA-N 0 0 462.329 4.783 50 30 JJEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000008440815 569590194 /nfs/dbraw/zinc/59/01/94/569590194.db2.gz JGIPVBKTYNVJDE-GMAHTHKFSA-N 0 0 453.510 4.762 50 30 JJEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)c1ccc2c(c1)OCO2 ZINC000008668750 569592825 /nfs/dbraw/zinc/59/28/25/569592825.db2.gz YTRWCEZBQQVUCR-UHFFFAOYSA-N 0 0 452.513 4.608 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(CC)c2C)Nc2ccccc2)cc1OCC ZINC000032971968 569604043 /nfs/dbraw/zinc/60/40/43/569604043.db2.gz GDXWIGKDSGBDKM-UHFFFAOYSA-N 0 0 463.582 4.715 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cccc(C)c2)cc1OCC ZINC000032972525 569604341 /nfs/dbraw/zinc/60/43/41/569604341.db2.gz XMBIWJROMICFGV-UHFFFAOYSA-N 0 0 463.582 4.541 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(F)cc2)Nc2ccc(Br)cc2)c(C)n1 ZINC000032972810 569604425 /nfs/dbraw/zinc/60/44/25/569604425.db2.gz XGIKWESRUPNROV-UHFFFAOYSA-N 0 0 472.362 4.901 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2cc(C)ccc2C)c(C)n1 ZINC000032972873 569604517 /nfs/dbraw/zinc/60/45/17/569604517.db2.gz ZUDXJLHAWFTPLX-UHFFFAOYSA-N 0 0 460.582 4.575 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cccc(Cl)c2)c(C)n1 ZINC000032972925 569604587 /nfs/dbraw/zinc/60/45/87/569604587.db2.gz YYWPQTGXMXBNMJ-UHFFFAOYSA-N 0 0 452.990 4.719 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(C(=O)OCC)cc2)c(C)n1 ZINC000032972879 569604596 /nfs/dbraw/zinc/60/45/96/569604596.db2.gz KRIYPNFBSGBBRW-UHFFFAOYSA-N 0 0 481.984 4.830 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)Nc2cc(C)cc(C)c2)c(C)n1 ZINC000032973018 569604683 /nfs/dbraw/zinc/60/46/83/569604683.db2.gz XIDDWRHTXOKMOP-UHFFFAOYSA-N 0 0 493.608 4.642 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2Cl)Nc2cccc(OC)c2)c1C ZINC000032973195 569604714 /nfs/dbraw/zinc/60/47/14/569604714.db2.gz FONJEMUAIZCEOQ-UHFFFAOYSA-N 0 0 453.974 4.622 50 30 JJEARN COc1ccc(Cl)cc1NC(=NC(=O)c1cc(C)cc(C)c1)NCCc1c(C)nn(C)c1C ZINC000032973553 569605060 /nfs/dbraw/zinc/60/50/60/569605060.db2.gz MKIQCRBOKLYZGO-UHFFFAOYSA-N 0 0 468.001 4.756 50 30 JJEARN CCc1ccccc1NC(=NC(=O)c1cccc(Br)c1)NCCc1c(C)nn(C)c1C ZINC000032973655 569605122 /nfs/dbraw/zinc/60/51/22/569605122.db2.gz WIBNCAKWJCRADJ-UHFFFAOYSA-N 0 0 482.426 4.802 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 ZINC000032973715 569605222 /nfs/dbraw/zinc/60/52/22/569605222.db2.gz ITMXBDKTZPNDQA-UHFFFAOYSA-N 0 0 462.356 4.923 50 30 JJEARN FC(F)(F)C(Oc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCCCC2)n1)C(F)(F)F ZINC000059645974 569607363 /nfs/dbraw/zinc/60/73/63/569607363.db2.gz ORCYHIOAJIVZNS-UHFFFAOYSA-N 0 0 496.252 4.606 50 30 JJEARN CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(OCC)cc3)S(=O)(=O)c3ccccc32)c1 ZINC000032984310 569607429 /nfs/dbraw/zinc/60/74/29/569607429.db2.gz FYBOVHWTGDHBHE-UHFFFAOYSA-N 0 0 477.538 4.912 50 30 JJEARN CCOc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCO4)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984453 569607514 /nfs/dbraw/zinc/60/75/14/569607514.db2.gz UBONTUJIZHSMMS-UHFFFAOYSA-N 0 0 467.474 4.603 50 30 JJEARN CCOC(=O)c1ccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000032984355 569607523 /nfs/dbraw/zinc/60/75/23/569607523.db2.gz ZYGJOYWJQORTMV-UHFFFAOYSA-N 0 0 465.502 4.961 50 30 JJEARN COc1ccc(C(=O)C2=CN(c3cccc(F)c3)c3cc(F)ccc3S2(=O)=O)cc1OC ZINC000032984516 569607604 /nfs/dbraw/zinc/60/76/04/569607604.db2.gz YFRFEBFBEKHGTM-UHFFFAOYSA-N 0 0 457.454 4.632 50 30 JJEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccc(Cl)nc3)cc1)=C2 ZINC000062001361 569610198 /nfs/dbraw/zinc/61/01/98/569610198.db2.gz DKTGWOGBVYPYQS-UHFFFAOYSA-N 0 0 477.948 4.716 50 30 biogenic JJEARN COc1cccc(C(=O)N2CCN(c3oc(-c4ccc(COc5ccc(C)cc5)o4)nc3C#N)CC2)c1 ZINC000033011593 569617164 /nfs/dbraw/zinc/61/71/64/569617164.db2.gz GHMXRMDGCYWBJJ-UHFFFAOYSA-N 0 0 498.539 4.665 50 30 JJEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5)CC4)o3)o2)cc1C ZINC000033026950 569621470 /nfs/dbraw/zinc/62/14/70/569621470.db2.gz XJGNIQYPNWKUQK-UHFFFAOYSA-N 0 0 482.540 4.965 50 30 JJEARN CC(C)(C)Nc1c(-c2ccccc2)nc2sc(N3CCN(Cc4ccc(C#N)cc4)CC3)nn21 ZINC000064746797 569625841 /nfs/dbraw/zinc/62/58/41/569625841.db2.gz CKDSOYPYHICUGP-UHFFFAOYSA-N 0 0 471.634 4.862 50 30 JJEARN CCOc1cccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccccc4)cnn32)c1O ZINC000064775568 569627626 /nfs/dbraw/zinc/62/76/26/569627626.db2.gz BESSMDQPNFKPFJ-QHCPKHFHSA-N 0 0 472.545 4.898 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1sc2ncccc2c1N ZINC000064794643 569629935 /nfs/dbraw/zinc/62/99/35/569629935.db2.gz BOFNIVXBLDJINO-UHFFFAOYSA-N 0 0 450.593 4.671 50 30 JJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)cc1OC ZINC000064797945 569630524 /nfs/dbraw/zinc/63/05/24/569630524.db2.gz BCFZPYVKOSODOZ-KRWDZBQOSA-N 0 0 455.557 4.628 50 30 JJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)cc1OC ZINC000064798455 569630660 /nfs/dbraw/zinc/63/06/60/569630660.db2.gz DQDHDGMRGVBKEW-SFHVURJKSA-N 0 0 469.584 4.937 50 30 JJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(OC)cc4)csc32)cc1OC ZINC000064799072 569630996 /nfs/dbraw/zinc/63/09/96/569630996.db2.gz RHYAEKUVMNJRIE-GOSISDBHSA-N 0 0 485.583 4.637 50 30 JJEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2cccc3ccccc32)c1C ZINC000064813741 569632018 /nfs/dbraw/zinc/63/20/18/569632018.db2.gz SEXDYJWQQFCKHL-UHFFFAOYSA-N 0 0 463.541 4.695 50 30 JJEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000064874221 569641412 /nfs/dbraw/zinc/64/14/12/569641412.db2.gz SGZSZYWPSVMORO-VWLOTQADSA-N 0 0 488.544 4.573 50 30 JJEARN C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)nc1 ZINC000065063526 569656865 /nfs/dbraw/zinc/65/68/65/569656865.db2.gz MPUNUTAHVRVKAN-UHFFFAOYSA-N 0 0 451.548 4.714 50 30 JJEARN C=CCNC(=O)N1CCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3cc(OC)ccc32)C[C@H]1C ZINC000034814112 569662590 /nfs/dbraw/zinc/66/25/90/569662590.db2.gz SJOQMSUIUMECBI-OAHLLOKOSA-N 0 0 474.483 4.800 50 30 JJEARN COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(OC)c(OC)c3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000034839754 569666856 /nfs/dbraw/zinc/66/68/56/569666856.db2.gz GECQGQHOIGYOKE-PKTNWEFCSA-N 0 0 491.547 4.997 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2nc(N(CC)CC)sc2c1=O ZINC000065320073 569674403 /nfs/dbraw/zinc/67/44/03/569674403.db2.gz GTZGSWKYNPNSNM-UHFFFAOYSA-N 0 0 497.568 4.635 50 30 JJEARN CC(=O)Nc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(C)c2)c1 ZINC000066437705 569677202 /nfs/dbraw/zinc/67/72/02/569677202.db2.gz ICKNURWIGLYDPN-UHFFFAOYSA-N 0 0 453.546 4.875 50 30 JJEARN CCCCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000068572867 569691254 /nfs/dbraw/zinc/69/12/54/569691254.db2.gz NTYNEWZSZKJSLH-UHFFFAOYSA-N 0 0 484.241 4.828 50 30 JJEARN CCNc1nc(SCC(=O)Nc2c(C#N)c3c(n2C[C@H]2CCCO2)CCCC3)nc2ccccc21 ZINC000069599084 569693368 /nfs/dbraw/zinc/69/33/68/569693368.db2.gz PZHXCTBAHXQCPF-QGZVFWFLSA-N 0 0 490.633 4.523 50 30 JJEARN C#CC[C@H](OC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1ccccn1 ZINC000072232575 569700945 /nfs/dbraw/zinc/70/09/45/569700945.db2.gz KKQXVZGMADQIKD-DEOSSOPVSA-N 0 0 452.470 4.693 50 30 JJEARN C#CCn1cnc(-c2ccccc2)c1NC(=O)c1ccc(N2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000072313387 569701875 /nfs/dbraw/zinc/70/18/75/569701875.db2.gz PTEIFSGWTSVUFH-RTBURBONSA-N 0 0 457.534 4.826 50 30 JJEARN COc1c2c(cc3c1C=C(C(=O)c1ccc(C)c(NC(=O)C4CCCCC4)c1)N(C)CC3)OCO2 ZINC000079190758 569707119 /nfs/dbraw/zinc/70/71/19/569707119.db2.gz SGPXKMORXITHEK-UHFFFAOYSA-N 0 0 476.573 4.963 50 30 biogenic JJEARN CC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000035769908 569710628 /nfs/dbraw/zinc/71/06/28/569710628.db2.gz PLJQCJTWVMOGQW-UHFFFAOYSA-N 0 0 467.522 4.908 50 30 JJEARN Cc1ccc(CN(CCc2ccccc2)C(=O)CN(Cc2ccc(C#N)cc2)C[C@H]2CCCO2)o1 ZINC000035844885 569715644 /nfs/dbraw/zinc/71/56/44/569715644.db2.gz ONCLRNBQEQUMHO-HHHXNRCGSA-N 0 0 471.601 4.712 50 30 JJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Br)c2)cc1 ZINC000085892439 569716440 /nfs/dbraw/zinc/71/64/40/569716440.db2.gz XYBJDYDVMGCNIG-NRFANRHFSA-N 0 0 480.362 4.623 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000095011318 569721634 /nfs/dbraw/zinc/72/16/34/569721634.db2.gz BEZPAWQORRKRFE-FQEVSTJZSA-N 0 0 456.329 4.859 50 30 JJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000095346148 569722211 /nfs/dbraw/zinc/72/22/11/569722211.db2.gz PITMAVAPCBOBPD-BCHFMIIMSA-N 0 0 485.584 4.999 50 30 JJEARN CC(C)CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035908030 569723602 /nfs/dbraw/zinc/72/36/02/569723602.db2.gz GYGVEAKNHYOYNU-ZJSXRUAMSA-N 0 0 470.539 4.607 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000095483792 569725352 /nfs/dbraw/zinc/72/53/52/569725352.db2.gz UGXVSYQDRULLKI-XMMPIXPASA-N 0 0 459.546 4.649 50 30 JJEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCCCCC)C1=O ZINC000095927186 569730505 /nfs/dbraw/zinc/73/05/05/569730505.db2.gz CNIMAYIMOLMUNO-SDXDJHTJSA-N 0 0 456.637 4.772 50 30 JJEARN Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccccc3SCCC#N)[nH]c(=O)c2c1C ZINC000095953458 569731595 /nfs/dbraw/zinc/73/15/95/569731595.db2.gz XXQXPPWEXGPCTE-AWEZNQCLSA-N 0 0 458.634 4.868 50 30 JJEARN CCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(CC)cc2)n(C)c1=O ZINC000096019538 569731827 /nfs/dbraw/zinc/73/18/27/569731827.db2.gz GGJSTVUOEOLCSD-IBGZPJMESA-N 0 0 451.615 4.607 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000096101530 569732623 /nfs/dbraw/zinc/73/26/23/569732623.db2.gz RDNMXZHJEAAJIL-XMMPIXPASA-N 0 0 473.573 4.858 50 30 JJEARN CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OC ZINC000097464913 569745111 /nfs/dbraw/zinc/74/51/11/569745111.db2.gz AHYUYEPEBORGFJ-INCSMEFSSA-N 0 0 484.574 4.660 50 30 JJEARN CCCCCCCOc1ccc(/C=c2/sc3nc(-c4cccs4)nn3c2=O)cc1OC ZINC000097946486 569746821 /nfs/dbraw/zinc/74/68/21/569746821.db2.gz YGOQBBFKXSHOEJ-HMMYKYKNSA-N 0 0 455.605 4.785 50 30 JJEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl ZINC000097950712 569747165 /nfs/dbraw/zinc/74/71/65/569747165.db2.gz UHQLHGAVQFLSDP-KRWDZBQOSA-N 0 0 482.861 4.933 50 30 JJEARN Cc1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)c(Br)c1 ZINC000097951002 569747337 /nfs/dbraw/zinc/74/73/37/569747337.db2.gz OTNPQCSQKQRMTD-LBPRGKRZSA-N 0 0 460.090 4.891 50 30 JJEARN CCCCCCCCNC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)Cc1ccccc1 ZINC000097997926 569749176 /nfs/dbraw/zinc/74/91/76/569749176.db2.gz VTCQAWQCWAVJDV-VWLOTQADSA-N 0 0 466.622 4.714 50 30 biogenic JJEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2ccc(OC(F)F)cc2OC(F)F)C1=O ZINC000097998959 569749284 /nfs/dbraw/zinc/74/92/84/569749284.db2.gz FSMASHLCFHLVPV-MHWRWJLKSA-N 0 0 467.371 4.716 50 30 JJEARN CCCCCCCC(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000098021317 569749715 /nfs/dbraw/zinc/74/97/15/569749715.db2.gz MLTQKDAWSSEMEX-UHFFFAOYSA-N 0 0 453.587 4.602 50 30 JJEARN CCCCCCCNC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O ZINC000100157734 569754208 /nfs/dbraw/zinc/75/42/08/569754208.db2.gz FSGFNNJFKQHZCN-UHFFFAOYSA-N 0 0 452.595 4.835 50 30 JJEARN CCOC(=O)[C@]([N-]c1ccc(F)cc1F)(NC(=O)c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000100229571 569755980 /nfs/dbraw/zinc/75/59/80/569755980.db2.gz RBRAJNZADJGKJA-KRWDZBQOSA-N 0 0 470.316 4.647 50 30 JJEARN COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000100281153 569756711 /nfs/dbraw/zinc/75/67/11/569756711.db2.gz AFSMKZQADQAOOR-DSWYMIRZSA-N 0 0 491.544 4.773 50 30 JJEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000036257872 569758957 /nfs/dbraw/zinc/75/89/57/569758957.db2.gz PGVNECAIAQNCTH-RQZCQDPDSA-N 0 0 463.433 4.978 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000100553977 569764471 /nfs/dbraw/zinc/76/44/71/569764471.db2.gz KFKLRBZMOXBICU-UQBPGWFLSA-N 0 0 476.529 4.918 50 30 JJEARN O=C(C=CNc1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)cc1)c1ccc2c(c1)OCO2 ZINC000100572720 569765012 /nfs/dbraw/zinc/76/50/12/569765012.db2.gz GSYHROYSTXCKOL-HWAYABPNSA-N 0 0 456.454 4.761 50 30 JJEARN CC(C)OC(=O)C1=C(C(=O)c2ccc(Cl)cc2)N2N=Cc3ccccc3[C@H]2[C@H]1C(=O)OC(C)C ZINC000100690853 569766981 /nfs/dbraw/zinc/76/69/81/569766981.db2.gz ZLGODZPLEBLHQJ-UNMCSNQZSA-N 0 0 480.948 4.701 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000100716181 569767494 /nfs/dbraw/zinc/76/74/94/569767494.db2.gz WQSUIYGGCRKNEB-ATVHPVEESA-N 0 0 475.950 4.909 50 30 JJEARN C=CCC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036345998 569768755 /nfs/dbraw/zinc/76/87/55/569768755.db2.gz UJVVIIGFGIRIJS-QFIPXVFZSA-N 0 0 453.558 4.888 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000036346407 569769636 /nfs/dbraw/zinc/76/96/36/569769636.db2.gz MJGPIRUJWXXEFI-AHWVRZQESA-N 0 0 495.595 4.657 50 30 JJEARN COc1ccc(S(=O)(=O)N=C2C=C(Nc3c(C)cc(C)cc3C)C(=O)c3ccccc32)cc1 ZINC000100822301 569771558 /nfs/dbraw/zinc/77/15/58/569771558.db2.gz VQEXGISBZARJQK-NFFVHWSESA-N 0 0 460.555 4.991 50 30 JJEARN CCOC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccc(CC)cc3)c3ccccc3C2=O)cc1 ZINC000100822350 569771581 /nfs/dbraw/zinc/77/15/81/569771581.db2.gz MSNNODFKCCTJOS-OLFWJLLRSA-N 0 0 488.565 4.796 50 30 JJEARN Cc1c(/N=C/c2ccccc2OC(=O)c2cc3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C ZINC000100840911 569772037 /nfs/dbraw/zinc/77/20/37/569772037.db2.gz FTFLPSAAJPVJCP-STBIYBPSSA-N 0 0 479.492 4.561 50 30 JJEARN COc1cc([C@H]2c3c(=O)[nH]c(SCc4ccccc4Cl)nc3NC3=C2C(=O)CCC3)ccc1O ZINC000100885220 569774307 /nfs/dbraw/zinc/77/43/07/569774307.db2.gz OATIGDYYXJZBSP-HXUWFJFHSA-N 0 0 495.988 4.994 50 30 JJEARN CCCCCCCCCCOc1ccc(-c2c(=O)n(OCC(=O)OCC)c3ccccc3[n+]2[O-])cc1 ZINC000100901057 569774698 /nfs/dbraw/zinc/77/46/98/569774698.db2.gz NEOJITXOTRJLMG-UHFFFAOYSA-N 0 0 496.604 4.813 50 30 JJEARN CCCCCCCCNC(=O)/C(=C\c1ccc(OC(C)=O)c(OC)c1)NC(=O)c1ccccc1 ZINC000100963496 569778042 /nfs/dbraw/zinc/77/80/42/569778042.db2.gz QAEUSBMVXGDOGV-PTGBLXJZSA-N 0 0 466.578 4.868 50 30 JJEARN CCCOc1ccc(N2C(=O)C[C@@H](SC(=NC)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000101081985 569781827 /nfs/dbraw/zinc/78/18/27/569781827.db2.gz HHBQWCSUBJSSSO-GOSISDBHSA-N 0 0 465.497 4.766 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000101294206 569790147 /nfs/dbraw/zinc/79/01/47/569790147.db2.gz BREPUYJROJMVCA-CBLITQMPSA-N 0 0 474.538 4.658 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000101313645 569792146 /nfs/dbraw/zinc/79/21/46/569792146.db2.gz DHCMYSOYSCKPFU-MWCANZRFSA-N 0 0 471.509 4.790 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000101313845 569792321 /nfs/dbraw/zinc/79/23/21/569792321.db2.gz XDGYQKDNUYRBLO-BFLOGMOSSA-N 0 0 482.536 4.592 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101313856 569792440 /nfs/dbraw/zinc/79/24/40/569792440.db2.gz KOZYQQOWBXXRPZ-IOUQRVAPSA-N 0 0 482.536 4.592 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc(F)cc3)N2[C@@H]1c1ccccc1 ZINC000101389679 569795856 /nfs/dbraw/zinc/79/58/56/569795856.db2.gz JKJXVXQMTHFTJG-XMMPIXPASA-N 0 0 477.561 4.836 50 30 JJEARN COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)ccc1OCC(C)C ZINC000101392413 569796206 /nfs/dbraw/zinc/79/62/06/569796206.db2.gz YVZTUTSCRXEFIS-UHFFFAOYSA-N 0 0 471.557 4.934 50 30 JJEARN C=CCNC(=O)c1coc(COc2ccc3c(c2)[C@H](c2ccc(C)cc2)N(C(=O)CC(C)C)CC3)n1 ZINC000037607440 569799121 /nfs/dbraw/zinc/79/91/21/569799121.db2.gz ZWGBOKRPXRAOLU-NDEPHWFRSA-N 0 0 487.600 4.998 50 30 JJEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@H](c2cccc(F)c2)N(C(=O)C2CC2)CC3)o1 ZINC000037608567 569799214 /nfs/dbraw/zinc/79/92/14/569799214.db2.gz YZODQZSOLWHGEZ-SANMLTNESA-N 0 0 474.532 4.798 50 30 JJEARN N#C[C@H](C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1nc2ccccc2s1 ZINC000040162322 569822943 /nfs/dbraw/zinc/82/29/43/569822943.db2.gz HSNYFSASELDOLF-GOSISDBHSA-N 0 0 451.504 4.726 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000102863018 569825168 /nfs/dbraw/zinc/82/51/68/569825168.db2.gz XWOKJAZDUXXTLD-NHFXJNLRSA-N 0 0 456.329 4.702 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccco3)N2[C@H]1c1cccc(C)c1 ZINC000102916495 569826757 /nfs/dbraw/zinc/82/67/57/569826757.db2.gz PLGOTOCGLYFQRH-QHCPKHFHSA-N 0 0 463.559 4.599 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102929465 569827542 /nfs/dbraw/zinc/82/75/42/569827542.db2.gz YPFXJIOTYDRTQM-JBCNATCCSA-N 0 0 464.543 4.794 50 30 JJEARN COc1cc(/C=C/C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)ccc1OC(F)F ZINC000103018962 569831903 /nfs/dbraw/zinc/83/19/03/569831903.db2.gz BABIXFORZMICMJ-AXBPCONUSA-N 0 0 457.473 4.734 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000103854556 569838519 /nfs/dbraw/zinc/83/85/19/569838519.db2.gz MZYUEFSJTCCOII-NXLSWJSLSA-N 0 0 487.508 4.507 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc(C)n(CCOC)c2C)C1=O ZINC000103846646 569838617 /nfs/dbraw/zinc/83/86/17/569838617.db2.gz WFTOHCXENCOOEK-CPNJWEJPSA-N 0 0 460.983 4.948 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000104006090 569839907 /nfs/dbraw/zinc/83/99/07/569839907.db2.gz RYEZUCOQTXXEAO-JVJOXMINSA-N 0 0 499.563 4.692 50 30 JJEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000104120616 569841162 /nfs/dbraw/zinc/84/11/62/569841162.db2.gz MCKPAYHUTOXDQZ-OAQYLSRUSA-N 0 0 463.493 4.998 50 30 JJEARN CC(=O)Nc1cc(C(=O)N=C(NCc2ccccn2)Nc2ccc(Br)cc2)ccc1C ZINC000046125411 569844730 /nfs/dbraw/zinc/84/47/30/569844730.db2.gz CDLQOIOXFYYXKX-UHFFFAOYSA-N 0 0 480.366 4.509 50 30 JJEARN CC(C)c1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCCN2CCOCC2)cc1 ZINC000046134264 569845016 /nfs/dbraw/zinc/84/50/16/569845016.db2.gz NXMJIMJUIXVQQU-UHFFFAOYSA-N 0 0 450.627 4.638 50 30 JJEARN COc1c2c(cc3c1C=C(C(=O)c1ccc(NC(=O)CCc4ccccc4)cc1)N(C)CC3)OCO2 ZINC000049543443 569848398 /nfs/dbraw/zinc/84/83/98/569848398.db2.gz QYORHEIRBXJKBD-UHFFFAOYSA-N 0 0 484.552 4.707 50 30 biogenic JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@H](O)CC ZINC000105004185 569849709 /nfs/dbraw/zinc/84/97/09/569849709.db2.gz PXHGVYUAWJOPQH-ZJSXRUAMSA-N 0 0 456.652 4.635 50 30 JJEARN C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000105009012 569850301 /nfs/dbraw/zinc/85/03/01/569850301.db2.gz RPSRGBMHEFOAPL-RSXGOPAZSA-N 0 0 495.595 4.657 50 30 JJEARN N#Cc1c(N)nc(SCC(=O)c2cccc(Br)c2)c(C#N)c1-c1ccc(O)cc1 ZINC000053277091 569852477 /nfs/dbraw/zinc/85/24/77/569852477.db2.gz XKEGGOLDTQHTTN-UHFFFAOYSA-N 0 0 465.332 4.517 50 30 JJEARN CCOc1ccc(N2C(=O)C[C@H](Sc3nc(C)c(C=C(O)c4ccccc4)c(C)c3C#N)C2=O)cc1 ZINC000108803421 569859626 /nfs/dbraw/zinc/85/96/26/569859626.db2.gz KDUHQGBGWDFULZ-VWLOTQADSA-N 0 0 499.592 4.818 50 30 JJEARN Cc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000169688910 569871399 /nfs/dbraw/zinc/87/13/99/569871399.db2.gz RGHRGTBKBUTSJT-WXFUMESZSA-N 0 0 469.566 4.858 50 30 JJEARN N#Cc1c(N)nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C#N)c1-c1ccccc1 ZINC000215734765 569877581 /nfs/dbraw/zinc/87/75/81/569877581.db2.gz YWHPDCBRLBZGMQ-UHFFFAOYSA-N 0 0 469.448 4.704 50 30 JJEARN COc1ccc2c(c1)cc([C@H]1CC(=O)Oc3ccc4c(c31)OC(=C(C)C)C4=O)c(=O)n2CC(C)C ZINC000217771540 569881483 /nfs/dbraw/zinc/88/14/83/569881483.db2.gz BZNBNPCADSGRPS-LJQANCHMSA-N 0 0 473.525 4.976 50 30 JJEARN COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccc(OC)c2OC)C4=O)cc1OC ZINC000218117379 569882792 /nfs/dbraw/zinc/88/27/92/569882792.db2.gz GXEUBBDJAWRQDR-VLZFXTDASA-N 0 0 488.492 4.778 50 30 JJEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCCc1nc(-c2c(F)cccc2Cl)no1 ZINC000218497167 569883464 /nfs/dbraw/zinc/88/34/64/569883464.db2.gz LLOGHKQOZXKCRU-UHFFFAOYSA-N 0 0 495.967 4.797 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(OC)c1 ZINC000239030679 570048601 /nfs/dbraw/zinc/04/86/01/570048601.db2.gz CGFOBBSKFYKKAR-UIDQEFQQSA-N 0 0 481.589 4.574 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccs1 ZINC000239235762 570049739 /nfs/dbraw/zinc/04/97/39/570049739.db2.gz WQEADQAEOHSGQV-YFYZNPQRSA-N 0 0 457.592 4.627 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(F)c1 ZINC000239439099 570052509 /nfs/dbraw/zinc/05/25/09/570052509.db2.gz ZKHGGSHMHVVSED-VSUDMRMVSA-N 0 0 469.553 4.705 50 30 JJEARN O=[N+]([O-])c1ccc(N=NCc2cccc3c(Br)ccc([N+](=O)[O-])c23)c([N+](=O)[O-])c1 ZINC000245241075 570058280 /nfs/dbraw/zinc/05/82/80/570058280.db2.gz WYSNQULQYZQYPZ-UHFFFAOYSA-N 0 0 460.200 4.773 50 30 JJEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)sc2C1 ZINC000248197721 570076148 /nfs/dbraw/zinc/07/61/48/570076148.db2.gz RKQHLRZDMQAXBG-WHEFHEQHSA-N 0 0 470.639 4.600 50 30 JJEARN CCOC(=O)[C@@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)C(C)(C)C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000248246196 570076565 /nfs/dbraw/zinc/07/65/65/570076565.db2.gz HCYYIRCJIHTTLP-ANAFOTAVSA-N 0 0 473.529 4.651 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2[C@H]2CCCC[C@H]2C)cc1 ZINC000252438271 570080492 /nfs/dbraw/zinc/08/04/92/570080492.db2.gz PEOLQSXHZXHREB-VWQFJMCTSA-N 0 0 455.628 4.851 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC[C@H]1CCCO1)[C@H]2c1cccs1 ZINC000252457103 570081112 /nfs/dbraw/zinc/08/11/12/570081112.db2.gz NUFFTVBPQZOHBP-NSYGIPOTSA-N 0 0 465.619 4.660 50 30 JJEARN COc1ccccc1N1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2)SC1=NC(=O)c1ccccc1 ZINC000252590376 570084020 /nfs/dbraw/zinc/08/40/20/570084020.db2.gz ASDMBNHVMJPNAF-ZAIQCHEOSA-N 0 0 499.592 4.849 50 30 JJEARN CN1C(=O)/C(=C\c2ccc(N3CCCCC3)cc2)SC1=Nc1ccc(N2CCOCC2)cc1 ZINC000252595039 570084365 /nfs/dbraw/zinc/08/43/65/570084365.db2.gz BXRKAULGMYMKRX-YUPKMSNSSA-N 0 0 462.619 4.747 50 30 JJEARN CCN1C(=O)/C(=C2\Sc3ccc(OC)cc3N2CC)SC1=Nc1ccc2c(c1)OCCO2 ZINC000252598477 570084794 /nfs/dbraw/zinc/08/47/94/570084794.db2.gz DBJUYORICLMPME-QLMUGPIMSA-N 0 0 469.588 4.851 50 30 JJEARN CCCN1C(=O)/C(=C/c2ccc(OCC(=O)OCC)c(OC)c2)SC1=Nc1ccccc1 ZINC000252606030 570085467 /nfs/dbraw/zinc/08/54/67/570085467.db2.gz GOUXKWPTANHHMM-AQAUNXFGSA-N 0 0 454.548 4.651 50 30 JJEARN c1c(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c2ccccc2n1CCOc1ccccc1 ZINC000252607870 570085821 /nfs/dbraw/zinc/08/58/21/570085821.db2.gz HFVGRUARPXHZOA-UHFFFAOYSA-N 0 0 496.619 4.552 50 30 JJEARN COc1ncnc2c1N=C1CC(C)(C)CC(NN=Cc3ccc([N+](=O)[O-])cc3Cl)=C1S2 ZINC000252610003 570086060 /nfs/dbraw/zinc/08/60/60/570086060.db2.gz HXIWPNCASYGJAU-UHFFFAOYSA-N 0 0 458.931 4.880 50 30 JJEARN COc1ccc(N=C2S/C(=C/c3cc(OC)c(OC)cc3Br)C(=O)N2C)cc1 ZINC000252615127 570086558 /nfs/dbraw/zinc/08/65/58/570086558.db2.gz JPFGVAQGINBQSG-IDZYDBAESA-N 0 0 463.353 4.709 50 30 JJEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)SC1=Nc1cccc(OC)c1 ZINC000252619665 570087060 /nfs/dbraw/zinc/08/70/60/570087060.db2.gz LSISRIBKKQFECL-QGZVFWFLSA-N 0 0 451.470 4.694 50 30 JJEARN Oc1cc(Br)ccc1CN=Nc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1 ZINC000252624150 570087930 /nfs/dbraw/zinc/08/79/30/570087930.db2.gz PHNNLWZGZPJOOC-UHFFFAOYSA-N 0 0 488.434 4.547 50 30 JJEARN Brc1ccc(CC=CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000252625159 570088168 /nfs/dbraw/zinc/08/81/68/570088168.db2.gz QELOVIDKODOURN-GBNZVXFQSA-N 0 0 470.419 4.726 50 30 JJEARN CN(C)N1C(=O)/C(=C\c2cn(CC(=O)NCc3ccco3)c3ccccc23)SC1=Nc1ccccc1 ZINC000252626803 570088587 /nfs/dbraw/zinc/08/85/87/570088587.db2.gz RFWUILULVBRIHV-FNINVWMNSA-N 0 0 499.596 4.631 50 30 JJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)SC1=Nc1cccc(Cl)c1C ZINC000252627385 570088717 /nfs/dbraw/zinc/08/87/17/570088717.db2.gz RTDFDRIPUPZVIN-GOSISDBHSA-N 0 0 458.927 4.703 50 30 JJEARN C=CCc1cc(/C=C2\SC(=Nc3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(OCC)c1O ZINC000252629399 570089083 /nfs/dbraw/zinc/08/90/83/570089083.db2.gz UFAOABLZJNPGAP-OSAIVMAUSA-N 0 0 466.559 4.930 50 30 JJEARN Fc1ccc(COc2ccc(Cl)cc2CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 ZINC000252631452 570089422 /nfs/dbraw/zinc/08/94/22/570089422.db2.gz VKZGCOQCOJRJOD-UHFFFAOYSA-N 0 0 495.990 4.890 50 30 JJEARN Cc1ccccc1Cn1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c2ccccc21 ZINC000252635953 570089847 /nfs/dbraw/zinc/08/98/47/570089847.db2.gz XDALHYUVBZFCBQ-UHFFFAOYSA-N 0 0 480.620 4.829 50 30 JJEARN CC(=O)ON=C(C)[C@@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000252639540 570090310 /nfs/dbraw/zinc/09/03/10/570090310.db2.gz YLMHXCVWMFRELH-PEBCJUFESA-N 0 0 474.598 4.939 50 30 JJEARN COC(=O)c1ccc(N=C2S/C(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)C(=O)N2C)cc1 ZINC000252640731 570090418 /nfs/dbraw/zinc/09/04/18/570090418.db2.gz YWQPYFFLFNMLIT-CCFCEYMNSA-N 0 0 476.510 4.754 50 30 JJEARN COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc(OC)c(OC)c1OC)C3=O ZINC000253406724 570097208 /nfs/dbraw/zinc/09/72/08/570097208.db2.gz JDZNIBBPIKFGIO-BRLDDBHUSA-N 0 0 489.480 4.524 50 30 JJEARN COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1cn(C)c2ccccc12)C3=O ZINC000253413304 570098224 /nfs/dbraw/zinc/09/82/24/570098224.db2.gz UKRGTTNCQLYCTO-ZIHVZMLCSA-N 0 0 452.466 4.990 50 30 JJEARN CC(NN=C1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)=C1C(=O)C=C(C)OC1=O ZINC000253503958 570102579 /nfs/dbraw/zinc/10/25/79/570102579.db2.gz DMNRTWGZPCGAPI-SKAHIMBNSA-N 0 0 452.595 4.559 50 30 JJEARN C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000253533828 570103443 /nfs/dbraw/zinc/10/34/43/570103443.db2.gz NTIQDVXBXGAVJL-QTURWPGQSA-N 0 0 480.649 4.747 50 30 JJEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533746 570103454 /nfs/dbraw/zinc/10/34/54/570103454.db2.gz QNQACIGXQHKRNE-FLKASFRGSA-N 0 0 480.653 4.609 50 30 JJEARN O=C1c2ccc3c(c2OC1=Cc1ccc2c(c1)OCCO2)[C@H](c1cc2ccccc2[nH]c1=O)CC(=O)O3 ZINC000253623742 570105345 /nfs/dbraw/zinc/10/53/45/570105345.db2.gz JKHRTOXQUGTEGT-SSVUZXLWSA-N 0 0 493.471 4.769 50 30 JJEARN Cc1cc(C)c(NC(=O)C=NOCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(Cl)c1 ZINC000254402857 570105695 /nfs/dbraw/zinc/10/56/95/570105695.db2.gz KKHURGUVDJCCST-LBPRGKRZSA-N 0 0 458.971 4.594 50 30 JJEARN C=C1C[C@H]2CC[C@]1(C)[C@H](OCOCC[Si](C)(C)C)[C@@]2(O)C[S@](=O)(=NC)c1ccccc1 ZINC000257358674 570153807 /nfs/dbraw/zinc/15/38/07/570153807.db2.gz VSOAAWNKGYPJQR-QEAVYCRLSA-N 0 0 465.732 4.948 50 30 JJEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C1=O)cn2C ZINC000263584943 570170848 /nfs/dbraw/zinc/17/08/48/570170848.db2.gz CHVAKBRBTGAHCH-RLNKTFTISA-N 0 0 467.477 4.950 50 30 JJEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(OC)c3)CC(=O)O4)C2=O)cc1 ZINC000263585377 570171059 /nfs/dbraw/zinc/17/10/59/570171059.db2.gz HYQOMINVJCDEQP-CXFFPLRNSA-N 0 0 456.450 4.539 50 30 JJEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3ccc(OC)c(O)c3)CC(=O)O4)C1=O)cn2C ZINC000263585776 570171359 /nfs/dbraw/zinc/17/13/59/570171359.db2.gz MHYDNCVVMHIDNQ-VGHSNCDSSA-N 0 0 497.503 4.958 50 30 JJEARN COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C3=O ZINC000263586091 570171465 /nfs/dbraw/zinc/17/14/65/570171465.db2.gz PXRXSBOAAVIBEV-KCBNLNMNSA-N 0 0 489.480 4.524 50 30 JJEARN CCCn1c2ccccc2n(CC(=O)Nc2ccc(OCc3cccc(C#N)c3)cc2C)c1=O ZINC000408512834 570185706 /nfs/dbraw/zinc/18/57/06/570185706.db2.gz ROXJIELNSBYWGU-UHFFFAOYSA-N 0 0 454.530 4.611 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 ZINC000000678769 193893518 /nfs/dbraw/zinc/89/35/18/193893518.db2.gz WBXDQYFJRZCORR-AVRWGWEMSA-N 0 0 465.521 4.768 50 30 JJEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(Br)cc2Br)n1 ZINC000000847145 193926198 /nfs/dbraw/zinc/92/61/98/193926198.db2.gz VQGPWDJAGIOHCF-UHFFFAOYSA-N 0 0 455.175 4.826 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000863494 193931244 /nfs/dbraw/zinc/93/12/44/193931244.db2.gz XOYXDKMRGRXFFA-BVZFJXPGSA-N 0 0 492.528 4.537 50 30 JJEARN O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000001550221 194127782 /nfs/dbraw/zinc/12/77/82/194127782.db2.gz SGIWFELWJPNFDH-UHFFFAOYSA-N 0 0 481.336 4.756 50 30 in-vivo JJEARN Cc1nc2c(c3nc4ccccc4nc3n2/N=C/c2ccco2)c(=O)n1CCC1=CCCCC1 ZINC000002235353 194158657 /nfs/dbraw/zinc/15/86/57/194158657.db2.gz WSFJMFPZQOFPCL-JVWAILMASA-N 0 0 452.518 4.969 50 30 JJEARN N#CCCN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1 ZINC000002646613 194163262 /nfs/dbraw/zinc/16/32/62/194163262.db2.gz KNPRSBGXJWSLFW-UHFFFAOYSA-N 0 0 483.553 4.702 50 30 JJEARN CCOc1ccc(-n2c3nc(SCC#N)n(-c4ccccc4)c(=O)c3sc2=S)cc1 ZINC000003026799 194211718 /nfs/dbraw/zinc/21/17/18/194211718.db2.gz HPPCCQSVLWUNFI-UHFFFAOYSA-N 0 0 452.586 4.982 50 30 JJEARN C=CCN1c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2Sc2ccccc2C1=O ZINC000003050260 194218863 /nfs/dbraw/zinc/21/88/63/194218863.db2.gz IXJSFNMOFQECKT-UHFFFAOYSA-N 0 0 474.582 4.974 50 30 biogenic JJEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)NCc1ccc(Cl)cc1 ZINC000003252307 194252225 /nfs/dbraw/zinc/25/22/25/194252225.db2.gz STQLFTLBTCRWGJ-UHFFFAOYSA-N 0 0 456.999 4.667 50 30 JJEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 ZINC000003258624 194254109 /nfs/dbraw/zinc/25/41/09/194254109.db2.gz ZRMVFJTULYTOAW-UHFFFAOYSA-N 0 0 460.946 4.701 50 30 JJEARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2cccc(C#N)c2)cc1 ZINC000003267203 194256937 /nfs/dbraw/zinc/25/69/37/194256937.db2.gz VUXFJOXZJHBQFD-NTCAYCPXSA-N 0 0 478.508 4.615 50 30 JJEARN CCOCCCn1c(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)nc2ccccc2c1=O ZINC000003271639 194258644 /nfs/dbraw/zinc/25/86/44/194258644.db2.gz RSQUROLUAJKPLP-JJIBRWJFSA-N 0 0 477.630 4.796 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Oc2ccccc2OC)ccc1Cl ZINC000003281787 194262300 /nfs/dbraw/zinc/26/23/00/194262300.db2.gz WWINIRDLJDMVRK-UHFFFAOYSA-N 0 0 457.935 4.949 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccccc1F ZINC000003284259 194263834 /nfs/dbraw/zinc/26/38/34/194263834.db2.gz GHHGFFGIZDKIEC-UHFFFAOYSA-N 0 0 494.333 4.606 50 30 JJEARN C=CCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nc2sc(C)c(C)c2c1=O ZINC000003288785 194265892 /nfs/dbraw/zinc/26/58/92/194265892.db2.gz JGFUYTVUORYUCS-UHFFFAOYSA-N 0 0 467.660 4.834 50 30 JJEARN Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(C#N)cc2)c1C ZINC000003305941 194274903 /nfs/dbraw/zinc/27/49/03/194274903.db2.gz QTVSORWLXUCWKF-RUZDIDTESA-N 0 0 473.598 4.546 50 30 JJEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 ZINC000003311558 194276882 /nfs/dbraw/zinc/27/68/82/194276882.db2.gz TUMACTWTMXYEFB-UHFFFAOYSA-N 0 0 453.281 4.892 50 30 JJEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2c(C)noc2C)c1 ZINC000003317273 194279194 /nfs/dbraw/zinc/27/91/94/194279194.db2.gz VPBGVSVTBMQHNR-UHFFFAOYSA-N 0 0 490.965 4.692 50 30 JJEARN N#Cc1c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)sc2c1CCCCC2 ZINC000003315916 194278502 /nfs/dbraw/zinc/27/85/02/194278502.db2.gz ORSSWZPSIGXJGJ-UHFFFAOYSA-N 0 0 458.539 4.915 50 30 JJEARN N#Cc1oc2ccccc2c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000003339769 194289586 /nfs/dbraw/zinc/28/95/86/194289586.db2.gz QQGUYOKBVRMNKF-UHFFFAOYSA-N 0 0 470.485 4.873 50 30 JJEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(OC)c2)c1 ZINC000003364001 194302034 /nfs/dbraw/zinc/30/20/34/194302034.db2.gz WKDHMPSICXZZPV-UHFFFAOYSA-N 0 0 486.977 4.991 50 30 JJEARN COc1ccc(Br)cc1CN(C)CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000003389725 194310858 /nfs/dbraw/zinc/31/08/58/194310858.db2.gz FIPHNYBGYLFSQD-CYBMUJFWSA-N 0 0 462.413 4.586 50 30 JJEARN COc1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)n2-c2ccccc2)c1 ZINC000003408574 194314805 /nfs/dbraw/zinc/31/48/05/194314805.db2.gz HTYWQUOTVKPYRS-KRWDZBQOSA-N 0 0 455.543 4.934 50 30 JJEARN CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 ZINC000003663893 194356071 /nfs/dbraw/zinc/35/60/71/194356071.db2.gz KGNWXWQMMGSRPL-NRFANRHFSA-N 0 0 479.508 4.714 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCCCC)c(OCC)c1 ZINC000003636472 194345687 /nfs/dbraw/zinc/34/56/87/194345687.db2.gz CEURZNUKZYEIQE-QFIPXVFZSA-N 0 0 458.580 4.644 50 30 JJEARN C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCCCCC)cc4)nn3c2=O)cc1OC ZINC000003651008 194350146 /nfs/dbraw/zinc/35/01/46/194350146.db2.gz FAICFDBCNJWNDZ-MOHJPFBDSA-N 0 0 491.613 4.898 50 30 JJEARN C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc(C(=O)OCC)cc3)nc21 ZINC000003656477 194353520 /nfs/dbraw/zinc/35/35/20/194353520.db2.gz KDWLCQBXGFPBOL-HXUWFJFHSA-N 0 0 475.574 4.852 50 30 JJEARN CCOC(=O)c1c2c(sc1-n1c(C)cc(CN=Nc3ccc([N+](=O)[O-])cn3)c1C)CCCC2 ZINC000004048006 194372353 /nfs/dbraw/zinc/37/23/53/194372353.db2.gz PZMARMPHXIYRIT-BRJLIKDPSA-N 0 0 467.551 4.960 50 30 JJEARN O=[N+]([O-])c1ccc(N=NCc2ccc(OCc3ccc(I)cc3)cc2)nc1 ZINC000004048015 194372734 /nfs/dbraw/zinc/37/27/34/194372734.db2.gz KJIUUGWRSOWBHE-SSDVNMTOSA-N 0 0 474.258 4.619 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1C ZINC000004762632 194396213 /nfs/dbraw/zinc/39/62/13/194396213.db2.gz WXDJXEXZWGNSJB-OZWPHOJSSA-N 0 0 465.590 4.874 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1C ZINC000004762628 194396331 /nfs/dbraw/zinc/39/63/31/194396331.db2.gz WXDJXEXZWGNSJB-OWSXEPHWSA-N 0 0 465.590 4.874 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(C)s1 ZINC000004767115 194397878 /nfs/dbraw/zinc/39/78/78/194397878.db2.gz WLIQMUJDCKXAOQ-PSMUNZOPSA-N 0 0 457.592 4.545 50 30 JJEARN COCCN1C(=O)/C(=C/c2ccc(OC)c(I)c2)S/C1=N\c1ccccc1 ZINC000008400616 194442002 /nfs/dbraw/zinc/44/20/02/194442002.db2.gz VSMFVEOAKLQBDC-GTFONSFASA-N 0 0 494.354 4.550 50 30 JJEARN Cc1cc(C)n(-c2nc(N=NCc3c(O)ccc4ccccc43)nc(Nc3ccccc3)n2)n1 ZINC000008456273 194453855 /nfs/dbraw/zinc/45/38/55/194453855.db2.gz YEPVRTYIAAUOQS-CVKSISIWSA-N 0 0 450.506 4.723 50 30 JJEARN Cc1cc(C2=NN/C(=N\C3CCCCC3)SC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000008773137 194479617 /nfs/dbraw/zinc/47/96/17/194479617.db2.gz PAFDDRLRSKCGIG-UHFFFAOYSA-N 0 0 476.650 4.621 50 30 JJEARN COC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 ZINC000009086523 194522920 /nfs/dbraw/zinc/52/29/20/194522920.db2.gz IYIMWXPIALJBBD-QNVWVOQGSA-N 0 0 464.521 4.629 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nc3ccccc3n2C(C)C)c1C#N ZINC000009199453 194591020 /nfs/dbraw/zinc/59/10/20/194591020.db2.gz OOVSKQFNGMVTRS-SFHVURJKSA-N 0 0 451.596 4.817 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccncc3)n1-c1ccc(F)cc1)CCC2 ZINC000009793188 194967555 /nfs/dbraw/zinc/96/75/55/194967555.db2.gz WAHSFUSNEFGPGC-UHFFFAOYSA-N 0 0 476.562 4.621 50 30 JJEARN CCn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(Cl)cc1 ZINC000012604852 195049833 /nfs/dbraw/zinc/04/98/33/195049833.db2.gz BXCJEAYPWXFTOE-JOCHJYFZSA-N 0 0 490.003 4.932 50 30 JJEARN CC(C)Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2sc3c(c2c1=O)CCCC3 ZINC000012615260 195054933 /nfs/dbraw/zinc/05/49/33/195054933.db2.gz SXNCBVHMOBJCNS-UHFFFAOYSA-N 0 0 497.602 4.503 50 30 JJEARN COc1ccc(-n2c(=O)c3c4c(sc3nc2N/N=C/c2ccc(N(C)C)cc2)CCCC4)cc1 ZINC000012650475 195075744 /nfs/dbraw/zinc/07/57/44/195075744.db2.gz XQXQQBUPLGPYND-JVWAILMASA-N 0 0 473.602 4.847 50 30 JJEARN COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OCC#N ZINC000012629632 195061801 /nfs/dbraw/zinc/06/18/01/195061801.db2.gz PNUAAVZZJGXRDV-WQRHYEAKSA-N 0 0 459.321 4.597 50 30 JJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)sc2C1 ZINC000012883460 195169664 /nfs/dbraw/zinc/16/96/64/195169664.db2.gz TZVVGWSHYJHRFQ-BETUJISGSA-N 0 0 452.605 4.770 50 30 JJEARN N#Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)c1 ZINC000057472728 195342609 /nfs/dbraw/zinc/34/26/09/195342609.db2.gz PLUJKIQZCGUYAK-UHFFFAOYSA-N 0 0 460.946 4.701 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)cc(Br)c1O ZINC000096298925 130053186 /nfs/dbraw/zinc/05/31/86/130053186.db2.gz JFUAWOAFNCIZKF-INIZCTEOSA-N 0 0 499.199 4.694 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000102488099 130142086 /nfs/dbraw/zinc/14/20/86/130142086.db2.gz OASQPLKHQBJACQ-IIHDFJPDSA-N 0 0 457.501 4.814 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000102488111 130142102 /nfs/dbraw/zinc/14/21/02/130142102.db2.gz OASQPLKHQBJACQ-MWCANZRFSA-N 0 0 457.501 4.814 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000102488948 130142936 /nfs/dbraw/zinc/14/29/36/130142936.db2.gz FTRFLSMILDFPSJ-NPJIAGGLSA-N 0 0 489.572 4.583 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102489788 130143326 /nfs/dbraw/zinc/14/33/26/130143326.db2.gz AIBIWYFYTWGEFH-ZHHPLPSFSA-N 0 0 474.469 4.628 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000102507435 130161883 /nfs/dbraw/zinc/16/18/83/130161883.db2.gz SDRYREDSNAITDN-HOGKFDNTSA-N 0 0 483.927 4.586 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000102525816 130178429 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4.699 50 30 JJEARN C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)o1)C(=O)CC(C)(C)C ZINC000035809049 518744092 /nfs/dbraw/zinc/74/40/92/518744092.db2.gz RJKLPBMKATVGRR-UHFFFAOYSA-N 0 0 470.610 4.627 50 30 JJEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccc(F)cc1)C(=O)c1ccc(OC)cc1 ZINC000035765535 518744692 /nfs/dbraw/zinc/74/46/92/518744692.db2.gz OSWHMJGWOUSVAS-UHFFFAOYSA-N 0 0 450.510 4.593 50 30 JJEARN C=CCN(CC(=O)/C=C1/N(C)c2ccccc2C1(C)C)S(=O)(=O)c1c(C)c(C)cc(C)c1C ZINC000003339102 518744815 /nfs/dbraw/zinc/74/48/15/518744815.db2.gz JIBKJVQVJDMGRU-PCLIKHOPSA-N 0 0 466.647 4.978 50 30 JJEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)c1ccc(Br)cc1 ZINC000033605618 518744885 /nfs/dbraw/zinc/74/48/85/518744885.db2.gz BCNZPFZYQFAJJK-UHFFFAOYSA-N 0 0 481.390 4.942 50 30 JJEARN C=CCN(CC(=O)N(Cc1ccco1)Cc1ccccc1)C(=O)Nc1cc(OC)cc(OC)c1 ZINC000035766375 518745953 /nfs/dbraw/zinc/74/59/53/518745953.db2.gz GAHKAIBBVGNGBN-UHFFFAOYSA-N 0 0 463.534 4.546 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)NCCC ZINC000036116504 518749503 /nfs/dbraw/zinc/74/95/03/518749503.db2.gz OHOAIDQRMXHBTF-FQEVSTJZSA-N 0 0 462.015 4.514 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)c1cccc(OC)c1 ZINC000036121285 518749922 /nfs/dbraw/zinc/74/99/22/518749922.db2.gz BIBOZHGELTXTJX-DEOSSOPVSA-N 0 0 494.588 4.729 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)c1ccccc1 ZINC000036120249 518752120 /nfs/dbraw/zinc/75/21/20/518752120.db2.gz GXRIMVKFJZDRAJ-XMMPIXPASA-N 0 0 460.599 4.890 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)NC(C)C ZINC000036122296 518753070 /nfs/dbraw/zinc/75/30/70/518753070.db2.gz DAIIBYKIQGLJDI-HSZRJFAPSA-N 0 0 469.651 4.982 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)C(=O)NCCC ZINC000036116593 518753702 /nfs/dbraw/zinc/75/37/02/518753702.db2.gz YUDUKRKZEPXIKH-OAQYLSRUSA-N 0 0 476.042 4.822 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)c1ccccc1F ZINC000036121805 518754366 /nfs/dbraw/zinc/75/43/66/518754366.db2.gz SLTSCICMHQPNGH-HSZRJFAPSA-N 0 0 482.552 4.860 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)c1cccc(OC)c1 ZINC000036119755 518754521 /nfs/dbraw/zinc/75/45/21/518754521.db2.gz AVDAJADPJSOATQ-XMMPIXPASA-N 0 0 476.598 4.590 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccc(Cl)cc2)cn1-c1cccc(OC)c1)C(=O)C(C)C ZINC000036052528 518759330 /nfs/dbraw/zinc/75/93/30/518759330.db2.gz CDPAOSLZZSABPC-UHFFFAOYSA-N 0 0 466.969 4.810 50 30 JJEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OC)c(Cl)c1 ZINC000009023520 518764272 /nfs/dbraw/zinc/76/42/72/518764272.db2.gz XNDZBQOMUMVXIG-UHFFFAOYSA-N 0 0 454.983 4.889 50 30 JJEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1 ZINC000035848134 518764943 /nfs/dbraw/zinc/76/49/43/518764943.db2.gz BCPQNHVIRYWXEZ-UHFFFAOYSA-N 0 0 459.497 4.641 50 30 JJEARN C=CCN(CC=C)C(=S)Oc1cccc(C(=O)Nc2ccc(I)cc2)c1 ZINC000001022237 518769001 /nfs/dbraw/zinc/76/90/01/518769001.db2.gz 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C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c([N+](=O)[O-])c2)SC1=S ZINC000016790990 518828695 /nfs/dbraw/zinc/82/86/95/518828695.db2.gz CDSVSUWZDBBRAC-MOSHPQCFSA-N 0 0 478.555 4.843 50 30 JJEARN C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000006147625 518831014 /nfs/dbraw/zinc/83/10/14/518831014.db2.gz IXFFLEXJVGSFJU-ZEYSCXRRSA-N 0 0 478.020 4.557 50 30 JJEARN C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)/C=C/c4ccc(OCC)c(OC)c4)n3)cc21 ZINC000011971419 518835432 /nfs/dbraw/zinc/83/54/32/518835432.db2.gz QGZSOEDSEHMUQQ-YRNVUSSQSA-N 0 0 491.569 4.781 50 30 JJEARN C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1CN1CCCC[C@@H]1C ZINC000035991197 518838532 /nfs/dbraw/zinc/83/85/32/518838532.db2.gz AGSSNBZLRHGIIR-BTYIYWSLSA-N 0 0 466.409 4.937 50 30 JJEARN C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OC)c(Cl)c4)cs3)cc2C1=O ZINC000020017790 518850325 /nfs/dbraw/zinc/85/03/25/518850325.db2.gz RHBNTPYCGSTBKH-UHFFFAOYSA-N 0 0 453.907 4.506 50 30 JJEARN C=CCOC(=O)C1C(C)=Nc2nc(SCc3ccccc3Cl)nn2[C@H]1c1ccncc1 ZINC000009290866 518973925 /nfs/dbraw/zinc/97/39/25/518973925.db2.gz MUTABQRNXDUXGI-IBGZPJMESA-N 0 0 453.955 4.637 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(F)cc2)nc1C ZINC000003643525 518978334 /nfs/dbraw/zinc/97/83/34/518978334.db2.gz UPSMOUKBBHYYCY-LJQANCHMSA-N 0 0 476.485 4.790 50 30 JJEARN CC(C)(C)[C@H]1CCc2sc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)cc2C1 ZINC000012870768 518979388 /nfs/dbraw/zinc/97/93/88/518979388.db2.gz BHROJAMAWFTGFT-INIZCTEOSA-N 0 0 459.637 4.622 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)nc1C ZINC000006144033 518979871 /nfs/dbraw/zinc/97/98/71/518979871.db2.gz ZRSIVURRZVJPPD-LJQANCHMSA-N 0 0 460.511 4.577 50 30 JJEARN C=CCOc1c(I)cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)cc1OC ZINC000033348057 519005798 /nfs/dbraw/zinc/00/57/98/519005798.db2.gz OGOAODYIQHTLTN-BOPFTXTBSA-N 0 0 475.282 4.518 50 30 JJEARN C=CCOc1ccc(-c2nc3s/c(=C/c4ccc(-c5ccccc5Cl)o4)c(=O)n3n2)cc1 ZINC000033168361 519007898 /nfs/dbraw/zinc/00/78/98/519007898.db2.gz HHWNONPAFUSINY-KGENOOAVSA-N 0 0 461.930 4.844 50 30 JJEARN C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)cc1 ZINC000001829099 519016446 /nfs/dbraw/zinc/01/64/46/519016446.db2.gz ICUHLNRWLRHCAW-ATVHPVEESA-N 0 0 475.389 4.560 50 30 JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000009067171 519022533 /nfs/dbraw/zinc/02/25/33/519022533.db2.gz SYQORLFHLYSAPO-VWLOTQADSA-N 0 0 470.525 4.824 50 30 JJEARN CC(C)(C)c1ccc(OCCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1 ZINC000015904613 519039987 /nfs/dbraw/zinc/03/99/87/519039987.db2.gz XKLFBDBBDOMHOB-UHFFFAOYSA-N 0 0 471.623 4.643 50 30 JJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2cccc(Cl)c2)n3C)cc1OC ZINC000046017322 519043552 /nfs/dbraw/zinc/04/35/52/519043552.db2.gz JXOBIMIVRTXWTP-SFHVURJKSA-N 0 0 498.004 4.774 50 30 JJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009124422 519044003 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454.571 4.843 50 30 JJEARN C=CCn1c(CCC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1Cl ZINC000009289710 519175923 /nfs/dbraw/zinc/17/59/23/519175923.db2.gz QIJCXPTVSPBILX-UHFFFAOYSA-N 0 0 473.961 4.559 50 30 JJEARN C=CCn1c(CN(Cc2ccco2)C(=O)c2ccc(F)cc2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031136 519181165 /nfs/dbraw/zinc/18/11/65/519181165.db2.gz ZWISAZRYFNXUSG-UHFFFAOYSA-N 0 0 493.560 4.618 50 30 JJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC ZINC000002241083 519185131 /nfs/dbraw/zinc/18/51/31/519185131.db2.gz ICAIUWFRZFMXPS-UHFFFAOYSA-N 0 0 458.971 4.744 50 30 JJEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(OC(F)F)cc1 ZINC000009425410 519186066 /nfs/dbraw/zinc/18/60/66/519186066.db2.gz JLLXPSPFQRKWED-UHFFFAOYSA-N 0 0 474.533 4.938 50 30 JJEARN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000009260877 519187032 /nfs/dbraw/zinc/18/70/32/519187032.db2.gz TVPYWVGTVOREMC-UHFFFAOYSA-N 0 0 458.971 4.744 50 30 JJEARN C=CCn1c(Cc2csc(NC(=O)c3ccc(N4CCC[C@@H](C)C4)c([N+](=O)[O-])c3)n2)n[nH]c1=S ZINC000025681916 519193281 /nfs/dbraw/zinc/19/32/81/519193281.db2.gz TVZZBKBARHJZRV-CQSZACIVSA-N 0 0 499.622 4.571 50 30 JJEARN C=CCn1c(SCC(=O)N(C)Cc2c(F)cccc2Cl)nc2sc3c(c2c1=O)CCC3 ZINC000011150043 519199210 /nfs/dbraw/zinc/19/92/10/519199210.db2.gz LJIPGWAMOQXQOV-UHFFFAOYSA-N 0 0 478.014 4.676 50 30 JJEARN C=CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)nnc1-c1cccnc1 ZINC000009875967 519204013 /nfs/dbraw/zinc/20/40/13/519204013.db2.gz WYBCZZKURRNGQU-GOSISDBHSA-N 0 0 476.587 4.651 50 30 JJEARN C=CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)nnc1C1CC1 ZINC000012780553 519204747 /nfs/dbraw/zinc/20/47/47/519204747.db2.gz WPCKMVVWJOBSJB-MRXNPFEDSA-N 0 0 455.634 4.935 50 30 JJEARN C=CCn1c(SCC(=O)N[C@@H](C)c2cc3ccccc3o2)nc2sc3c(c2c1=O)CCC3 ZINC000009644043 519209180 /nfs/dbraw/zinc/20/91/80/519209180.db2.gz PBWGQHMCKHAEPR-AWEZNQCLSA-N 0 0 465.600 4.848 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)nnc1-c1ccncc1 ZINC000009867155 519223702 /nfs/dbraw/zinc/22/37/02/519223702.db2.gz ZFUZTGUOIYMDAN-UHFFFAOYSA-N 0 0 470.558 4.509 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](CC(C)C)NC(=O)c1cccs1 ZINC000012382172 519224245 /nfs/dbraw/zinc/22/42/45/519224245.db2.gz RYTVZUOIOOORRA-SFHVURJKSA-N 0 0 469.636 4.774 50 30 JJEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nnc1-c1ccccc1OC ZINC000002629872 519229500 /nfs/dbraw/zinc/22/95/00/519229500.db2.gz DARFTRPJHCVCIQ-HNNXBMFYSA-N 0 0 479.631 4.928 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nc2sc3c(c2c1=O)CCC3 ZINC000003542861 519230683 /nfs/dbraw/zinc/23/06/83/519230683.db2.gz OEFVERLMEHHWGO-KRWDZBQOSA-N 0 0 483.659 4.705 50 30 JJEARN C=CCn1c(SCC(=O)c2ccc(Br)s2)nnc1-c1ccccc1OC ZINC000009671045 519231200 /nfs/dbraw/zinc/23/12/00/519231200.db2.gz OJDLVSDIHUSBDM-UHFFFAOYSA-N 0 0 450.383 4.939 50 30 JJEARN C=CCn1c(SCCOc2ccc(Br)cc2)nnc1[C@H]1COc2ccccc2O1 ZINC000009464797 519235614 /nfs/dbraw/zinc/23/56/14/519235614.db2.gz KPVRGEDNPFMTAY-LJQANCHMSA-N 0 0 474.380 4.910 50 30 JJEARN C=CCn1c(SCc2nc(-c3ccc(CC)cc3)no2)nnc1[C@H]1COc2ccccc2O1 ZINC000009365130 519246874 /nfs/dbraw/zinc/24/68/74/519246874.db2.gz NCACZELTYJVKBV-HXUWFJFHSA-N 0 0 461.547 4.881 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nc2sc(C)c(C)c2c1=O ZINC000009403101 519251690 /nfs/dbraw/zinc/25/16/90/519251690.db2.gz NMWMJNXZBKHWPW-LBPRGKRZSA-N 0 0 478.983 4.942 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc2cccc(OC)c2o1 ZINC000009303654 519251708 /nfs/dbraw/zinc/25/17/08/519251708.db2.gz CBUCRAVPURLEIS-AWEZNQCLSA-N 0 0 478.530 4.734 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nc2sc3c(c2c1=O)CCCC3 ZINC000013134997 519256345 /nfs/dbraw/zinc/25/63/45/519256345.db2.gz CIKROUYVLARHME-GFCCVEGCSA-N 0 0 488.566 4.689 50 30 JJEARN C=CCn1c2ccccc2nc1SCC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1Cl ZINC000009546042 519268361 /nfs/dbraw/zinc/26/83/61/519268361.db2.gz COILTCUFJNKNFQ-UHFFFAOYSA-N 0 0 493.054 4.637 50 30 JJEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ccc(C)c(Cl)c2)c1C ZINC000021807250 519270887 /nfs/dbraw/zinc/27/08/87/519270887.db2.gz RHOPMQFVFXYBBO-UHFFFAOYSA-N 0 0 461.953 4.586 50 30 JJEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ccc3ccccc3c2)c1C ZINC000021349752 519271156 /nfs/dbraw/zinc/27/11/56/519271156.db2.gz MZYVXWYYWQJGOR-UHFFFAOYSA-N 0 0 463.541 4.777 50 30 JJEARN C=CCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NC(=O)/C=C\c1cccc([N+](=O)[O-])c1 ZINC000033318038 519271775 /nfs/dbraw/zinc/27/17/75/519271775.db2.gz SNRKCVJSKITBOW-SEYXRHQNSA-N 0 0 471.473 4.507 50 30 JJEARN C=CCn1nc(SCC(=O)Nc2ccccc2)n2c1nc1c(c2=O)[C@](C)(CC)Cc2ccccc2-1 ZINC000015839521 519291635 /nfs/dbraw/zinc/29/16/35/519291635.db2.gz PWRKJWRJEDURSE-HHHXNRCGSA-N 0 0 485.613 4.699 50 30 JJEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000000892535 519329700 /nfs/dbraw/zinc/32/97/00/519329700.db2.gz SKDGGCNHGSCFTA-UHFFFAOYSA-N 0 0 453.582 4.597 50 30 JJEARN CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@]1(NC(=O)CCC1CCCCC1)C(F)(F)F ZINC000020568754 519366046 /nfs/dbraw/zinc/36/60/46/519366046.db2.gz LUIUUQDDQZBMIP-HSZRJFAPSA-N 0 0 450.501 4.670 50 30 JJEARN CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F ZINC000003017757 519366731 /nfs/dbraw/zinc/36/67/31/519366731.db2.gz KKBBGRIOSVHJLX-NRFANRHFSA-N 0 0 485.289 4.930 50 30 JJEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006074068 519367614 /nfs/dbraw/zinc/36/76/14/519367614.db2.gz IMNFLFPNACHJLM-RJGXRXQPSA-N 0 0 487.350 4.756 50 30 JJEARN CC(C)Cc1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000019418285 519459028 /nfs/dbraw/zinc/45/90/28/519459028.db2.gz PXGHHKRXYPZQAN-UHFFFAOYSA-N 0 0 463.651 4.522 50 30 JJEARN CC(C)CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1 ZINC000021722605 519733425 /nfs/dbraw/zinc/73/34/25/519733425.db2.gz XPUSKCODFKIIDU-RUZDIDTESA-N 0 0 451.592 4.807 50 30 JJEARN CC(C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000002262890 519750646 /nfs/dbraw/zinc/75/06/46/519750646.db2.gz YTMFRIGEFHAVJY-FQEVSTJZSA-N 0 0 497.521 4.782 50 30 JJEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009460855 519762293 /nfs/dbraw/zinc/76/22/93/519762293.db2.gz DBPSYQQBFACKLX-XMMPIXPASA-N 0 0 487.512 4.803 50 30 JJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009328857 519840348 /nfs/dbraw/zinc/84/03/48/519840348.db2.gz YTLYYVLADZYWRB-NRFANRHFSA-N 0 0 462.527 4.821 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(F)c1 ZINC000002757521 519974157 /nfs/dbraw/zinc/97/41/57/519974157.db2.gz AGXGFYUHDQTNHK-FNZWTVRRSA-N 0 0 479.548 4.776 50 30 JJEARN CCCCCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 ZINC000008439422 520061227 /nfs/dbraw/zinc/06/12/27/520061227.db2.gz BFDHPJWAUOEUMN-HSZRJFAPSA-N 0 0 472.607 4.606 50 30 JJEARN CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000008980284 520095316 /nfs/dbraw/zinc/09/53/16/520095316.db2.gz FMARDDZQERFWOT-QFIPXVFZSA-N 0 0 457.578 4.687 50 30 JJEARN CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)C(C)(C)C)c2ccccc2S1(=O)=O ZINC000003644645 520180831 /nfs/dbraw/zinc/18/08/31/520180831.db2.gz POCAYYLQURJHPV-UHFFFAOYSA-N 0 0 454.592 4.595 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Br)OCO2 ZINC000002063604 520206778 /nfs/dbraw/zinc/20/67/78/520206778.db2.gz BAXFFCIYTOWZQQ-HXUWFJFHSA-N 0 0 476.367 4.735 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 ZINC000020561326 520210640 /nfs/dbraw/zinc/21/06/40/520210640.db2.gz HXJHCWJNVLFCEK-YRSQORNKSA-N 0 0 473.569 4.920 50 30 JJEARN CC1(C)C(=O)N(c2ccc(Cl)cc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1N1CCOCC1 ZINC000015729234 520239655 /nfs/dbraw/zinc/23/96/55/520239655.db2.gz ALWFCMODDOFCKR-GTKGRHSTSA-N 0 0 456.030 4.781 50 30 JJEARN CC1(C)C(=O)N(c2ccc(Cl)cc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@H]1N1CCOCC1 ZINC000015729235 520240620 /nfs/dbraw/zinc/24/06/20/520240620.db2.gz ALWFCMODDOFCKR-AFHNVWIHSA-N 0 0 456.030 4.781 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)c1nc(N)c(C#N)c(N)c1[C@H]2c1ccccc1 ZINC000085409511 520255785 /nfs/dbraw/zinc/25/57/85/520255785.db2.gz LOACIXWVVUTLIF-NRFANRHFSA-N 0 0 450.546 4.740 50 30 JJEARN CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1 ZINC000009458824 520257681 /nfs/dbraw/zinc/25/76/81/520257681.db2.gz LBZBTJRNMDNGCU-VWLOTQADSA-N 0 0 495.572 4.642 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c1[C@@H]2c1cccnc1 ZINC000012384456 520258569 /nfs/dbraw/zinc/25/85/69/520258569.db2.gz UTLJLQSPGIIHGQ-LJQANCHMSA-N 0 0 489.557 4.566 50 30 JJEARN CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000009312546 520259069 /nfs/dbraw/zinc/25/90/69/520259069.db2.gz BPYCVHIWZUJMFO-IQGLISFBSA-N 0 0 479.573 4.804 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@@H]2c1ccccn1 ZINC000009393843 520267055 /nfs/dbraw/zinc/26/70/55/520267055.db2.gz QQIYVVLYPONNOS-HXUWFJFHSA-N 0 0 462.550 4.797 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000009270898 520328466 /nfs/dbraw/zinc/32/84/66/520328466.db2.gz KCKBJVLFAAYBCB-HSZRJFAPSA-N 0 0 479.964 4.994 50 30 JJEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1C ZINC000009993897 520332144 /nfs/dbraw/zinc/33/21/44/520332144.db2.gz ZUUYZHJDYPYHLM-VWLOTQADSA-N 0 0 472.541 4.966 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000016731222 520422813 /nfs/dbraw/zinc/42/28/13/520422813.db2.gz NHPUDFRBIYEIQD-XMMPIXPASA-N 0 0 476.504 4.797 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000020595673 520432055 /nfs/dbraw/zinc/43/20/55/520432055.db2.gz DFORPRCCNHAGDR-QHCPKHFHSA-N 0 0 459.608 4.748 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000009271370 520432637 /nfs/dbraw/zinc/43/26/37/520432637.db2.gz ZIXVORFFJIKRTC-QHCPKHFHSA-N 0 0 479.964 4.994 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000009292597 520467704 /nfs/dbraw/zinc/46/77/04/520467704.db2.gz XCFITRNXDWEDBL-WXTAPIANSA-N 0 0 484.552 4.972 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000009292596 520471425 /nfs/dbraw/zinc/47/14/25/520471425.db2.gz XCFITRNXDWEDBL-QYBDOPJKSA-N 0 0 484.552 4.972 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000001080401 520497541 /nfs/dbraw/zinc/49/75/41/520497541.db2.gz ZBYWPMOVCAPZIP-OSPHWJPCSA-N 0 0 467.949 4.979 50 30 biogenic,in-vitro JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000001130210 520497733 /nfs/dbraw/zinc/49/77/33/520497733.db2.gz GKBSVRBDWJBDMC-ZSEKCTLFSA-N 0 0 457.910 4.572 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C1=O ZINC000008916034 520533722 /nfs/dbraw/zinc/53/37/22/520533722.db2.gz JFSQXUJSCRSTRT-IUXPMGMMSA-N 0 0 474.878 4.521 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(O)c(OCC)c2)C1=O ZINC000036301373 520535156 /nfs/dbraw/zinc/53/51/56/520535156.db2.gz QXXBVRMRCQGCOK-XSFVSMFZSA-N 0 0 455.532 4.733 50 30 JJEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1 ZINC000009008343 520649396 /nfs/dbraw/zinc/64/93/96/520649396.db2.gz YZYXDEMFBFSAOP-MRJHHRETSA-N 0 0 471.395 4.521 50 30 JJEARN CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OCC ZINC000027572037 520689955 /nfs/dbraw/zinc/68/99/55/520689955.db2.gz OFVYOFKUGVOSRO-UHFFFAOYSA-N 0 0 460.368 4.948 50 30 JJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000002069389 520699749 /nfs/dbraw/zinc/69/97/49/520699749.db2.gz PDESWFXGDMDULM-OAQYLSRUSA-N 0 0 457.567 4.660 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O ZINC000009354204 520774525 /nfs/dbraw/zinc/77/45/25/520774525.db2.gz MODTUWUZOMIRRN-WGDIFIGCSA-N 0 0 485.536 4.893 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccn2)ccc1O ZINC000009763875 520774824 /nfs/dbraw/zinc/77/48/24/520774824.db2.gz KENAEQLLICBTTG-OAQYLSRUSA-N 0 0 450.878 4.622 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O ZINC000009113403 520775006 /nfs/dbraw/zinc/77/50/06/520775006.db2.gz OXXOALLMTDZTMY-KSFYIVLOSA-N 0 0 489.996 4.771 50 30 biogenic JJEARN CCOc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000004019666 520780671 /nfs/dbraw/zinc/78/06/71/520780671.db2.gz DKLHEEBGLAWQEU-QHCPKHFHSA-N 0 0 459.454 4.909 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O ZINC000009246579 520781905 /nfs/dbraw/zinc/78/19/05/520781905.db2.gz WMPHJDNKUVNDMC-MWTRTKDXSA-N 0 0 467.949 4.979 50 30 JJEARN CCOc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)c(OC)c2)C3)ccc1O ZINC000033321146 520787044 /nfs/dbraw/zinc/78/70/44/520787044.db2.gz YOCMAWAFLISKBV-FYSMJZIKSA-N 0 0 462.502 4.760 50 30 JJEARN CCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1c(C)cc(C)cc1C)CC(C)(C)O2 ZINC000020685239 520805510 /nfs/dbraw/zinc/80/55/10/520805510.db2.gz RDTZPURBXZLTAG-NHFJDJAPSA-N 0 0 469.607 4.806 50 30 JJEARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H](C#N)Cc1ccc(C)cc1)n2CC ZINC000009520065 520812419 /nfs/dbraw/zinc/81/24/19/520812419.db2.gz NRMQSJJKXIHYDJ-IBGZPJMESA-N 0 0 456.637 4.622 50 30 JJEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000027532979 520813786 /nfs/dbraw/zinc/81/37/86/520813786.db2.gz KAHSAQQUAQOSIE-NRFANRHFSA-N 0 0 460.515 4.811 50 30 JJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000000909401 520814557 /nfs/dbraw/zinc/81/45/57/520814557.db2.gz JKOMXXWZJUZSHZ-QMHKHESXSA-N 0 0 451.544 4.790 50 30 JJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019227887 520814893 /nfs/dbraw/zinc/81/48/93/520814893.db2.gz ZLXPUIUWBLVWNR-HXUWFJFHSA-N 0 0 476.367 4.733 50 30 JJEARN CCOc1ccc(-c2nc(COC(=O)/C=C/c3ccc(OCC#N)c(OC)c3)cs2)cc1OC ZINC000009120526 520817422 /nfs/dbraw/zinc/81/74/22/520817422.db2.gz BANFUTSEXAIABT-UXBLZVDNSA-N 0 0 480.542 4.885 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1 ZINC000035824086 520824119 /nfs/dbraw/zinc/82/41/19/520824119.db2.gz DMDHAFZYCRVSNC-BKCZMFJTSA-N 0 0 492.641 4.898 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000036007508 520824129 /nfs/dbraw/zinc/82/41/29/520824129.db2.gz CVNYNFCLNKLLTF-FXJWSJNKSA-N 0 0 467.562 4.971 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(OC)c2OC)cc1C ZINC000017122416 520858780 /nfs/dbraw/zinc/85/87/80/520858780.db2.gz LOWDXGUNRZJSHF-XMMPIXPASA-N 0 0 497.588 4.806 50 30 JJEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009160914 520859768 /nfs/dbraw/zinc/85/97/68/520859768.db2.gz ZWKWUZUHESYDCL-XMMPIXPASA-N 0 0 458.514 4.745 50 30 JJEARN CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)c(OC)c(OC)c3)S2)cc1 ZINC000009261442 520861511 /nfs/dbraw/zinc/86/15/11/520861511.db2.gz FWZRCPIJMIBZTM-GZTJUZNOSA-N 0 0 463.353 4.757 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1C ZINC000009019722 520863582 /nfs/dbraw/zinc/86/35/82/520863582.db2.gz URBLPHXINOZCFX-DEOSSOPVSA-N 0 0 457.530 4.742 50 30 JJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009123306 520877439 /nfs/dbraw/zinc/87/74/39/520877439.db2.gz KWCCBMCMIKPWAG-IBGZPJMESA-N 0 0 450.318 4.617 50 30 JJEARN CCCCOc1ccccc1[C@@H]1C(C(=O)O[C@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000012319958 520918022 /nfs/dbraw/zinc/91/80/22/520918022.db2.gz VVGKVIVMULHCIP-FYSHCQJKSA-N 0 0 483.605 4.820 50 30 JJEARN CCOC(=O)N[C@](Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)(C(=O)OCC)C(F)(F)F ZINC000002191893 520994485 /nfs/dbraw/zinc/99/44/85/520994485.db2.gz KXSJPHPYRJZJFJ-MPBGBICISA-N 0 0 475.533 4.750 50 30 JJEARN CCC(=O)C1=C(c2ccc(Cl)cc2)N(C(=O)CC)n2c(COc3ccccc3)nnc2S1 ZINC000009737620 521069715 /nfs/dbraw/zinc/06/97/15/521069715.db2.gz ILAQQJBRQVCQRR-UHFFFAOYSA-N 0 0 468.966 4.839 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000009233309 521237082 /nfs/dbraw/zinc/23/70/82/521237082.db2.gz VFNLEMMCPXAJTG-HSZRJFAPSA-N 0 0 478.932 4.921 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009472329 521237798 /nfs/dbraw/zinc/23/77/98/521237798.db2.gz GANKQODYBBVFBC-JOCHJYFZSA-N 0 0 451.450 4.605 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCOC)cc1OC ZINC000027987954 521239235 /nfs/dbraw/zinc/23/92/35/521239235.db2.gz URZWVVAPXODVHZ-RUZDIDTESA-N 0 0 497.588 4.662 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OCC ZINC000016735687 521268575 /nfs/dbraw/zinc/26/85/75/521268575.db2.gz VDDMJUPRAWQUOK-QFIPXVFZSA-N 0 0 464.543 4.719 50 30 JJEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(SC)cc4)CC3)c2c1 ZINC000044167598 521306945 /nfs/dbraw/zinc/30/69/45/521306945.db2.gz JOHWLEBSWLYTJM-UHFFFAOYSA-N 0 0 460.603 4.760 50 30 JJEARN CCOC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F ZINC000002287030 521347771 /nfs/dbraw/zinc/34/77/71/521347771.db2.gz QDBLIYMRTDKIQT-NRFANRHFSA-N 0 0 483.487 4.691 50 30 JJEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000015837072 521415192 /nfs/dbraw/zinc/41/51/92/521415192.db2.gz BDAXWNHGIAPYRL-CRICUBBOSA-N 0 0 470.525 4.582 50 30 JJEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009424792 521415775 /nfs/dbraw/zinc/41/57/75/521415775.db2.gz BNJPJAGVIDCKNB-RUZDIDTESA-N 0 0 471.509 4.635 50 30 JJEARN CCOc1ccccc1-n1c2nc(SCC#N)n(-c3ccccc3)c(=O)c2sc1=S ZINC000003019023 521445830 /nfs/dbraw/zinc/44/58/30/521445830.db2.gz FVMKPHIKZBDQLY-UHFFFAOYSA-N 0 0 452.586 4.982 50 30 JJEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc(F)c1 ZINC000006512932 521523500 /nfs/dbraw/zinc/52/35/00/521523500.db2.gz LRYMZIQDOPTQCD-LTUQMTLXSA-N 0 0 450.333 4.568 50 30 JJEARN CCOc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn21 ZINC000020849729 521581163 /nfs/dbraw/zinc/58/11/63/521581163.db2.gz NIVQWIPNIGCPIT-JOCHJYFZSA-N 0 0 477.546 4.899 50 30 JJEARN CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCCC3)c(C#N)c1C ZINC000016393889 521613383 /nfs/dbraw/zinc/61/33/83/521613383.db2.gz RVBUHMAVRPANNL-UHFFFAOYSA-N 0 0 484.525 4.523 50 30 JJEARN CCCn1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc21 ZINC000002186108 521637461 /nfs/dbraw/zinc/63/74/61/521637461.db2.gz UMGATMNZAIAGTR-UHFFFAOYSA-N 0 0 462.604 4.932 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(OC)c(OC)c2)c(C)n1 ZINC000032973074 521650772 /nfs/dbraw/zinc/65/07/72/521650772.db2.gz RAUGRHCFOMCLIT-UHFFFAOYSA-N 0 0 469.973 4.670 50 30 JJEARN CC[NH+]1CCN(c2ccc(/N=C/c3cc(Br)c([O-])c(Br)c3O)cc2)CC1 ZINC000009934835 521697239 /nfs/dbraw/zinc/69/72/39/521697239.db2.gz RDARBOIQVIYSED-WSDLNYQXSA-N 0 0 483.204 4.515 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 ZINC000002926220 521709715 /nfs/dbraw/zinc/70/97/15/521709715.db2.gz WGUQXBFDKCRWSU-IBGZPJMESA-N 0 0 450.398 4.713 50 30 JJEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(N(CC)CC)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000009781028 521784244 /nfs/dbraw/zinc/78/42/44/521784244.db2.gz CQISREGGHPOLLI-IBGZPJMESA-N 0 0 452.624 4.929 50 30 JJEARN COc1cc(-c2nn(CCC#N)cc2/C=C2\c3ccccc3N(C)C2=O)ccc1OC(F)F ZINC000033039527 521909376 /nfs/dbraw/zinc/90/93/76/521909376.db2.gz WRXCRCSOXOHFOU-LDADJPATSA-N 0 0 450.445 4.591 50 30 JJEARN COc1cc(-c2nn(CCC#N)cc2/C=C2/c3ccccc3N(C)C2=O)ccc1OC(F)F ZINC000013068807 521910281 /nfs/dbraw/zinc/91/02/81/521910281.db2.gz WRXCRCSOXOHFOU-PDGQHHTCSA-N 0 0 450.445 4.591 50 30 JJEARN COc1cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)ccc1OCc1ccccc1Cl ZINC000009499758 521965941 /nfs/dbraw/zinc/96/59/41/521965941.db2.gz PBGINNKDSKUFSX-LDADJPATSA-N 0 0 454.931 4.981 50 30 JJEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000002078447 521990280 /nfs/dbraw/zinc/99/02/80/521990280.db2.gz HPDDNFLKRKTJBK-AFUMVMLFSA-N 0 0 458.967 4.857 50 30 JJEARN COc1cc(/C=N/NC(N)=S)c(Br)cc1OCc1ccc(Cl)cc1Cl ZINC000004196223 521990913 /nfs/dbraw/zinc/99/09/13/521990913.db2.gz SKMRJYYHECCPAC-QPSGOUHRSA-N 0 0 463.184 4.511 50 30 JJEARN COc1cc(Br)c([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000019827715 522024975 /nfs/dbraw/zinc/02/49/75/522024975.db2.gz SKPWHRBHUFFGNM-QFIPXVFZSA-N 0 0 490.394 4.920 50 30 JJEARN COc1cc(C(=O)Oc2ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)cc(OC)c1OC ZINC000009443212 522171416 /nfs/dbraw/zinc/17/14/16/522171416.db2.gz WMULSOLDMKMNJH-KPKJPENVSA-N 0 0 463.442 4.736 50 30 JJEARN CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C\c1ccc(Cl)cc1)CC2 ZINC000009562015 522667480 /nfs/dbraw/zinc/66/74/80/522667480.db2.gz OWGCARWTIKAZAM-SDXDJHTJSA-N 0 0 459.933 4.904 50 30 JJEARN CN(CCC#N)C(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@@]2=O ZINC000020735805 522671159 /nfs/dbraw/zinc/67/11/59/522671159.db2.gz URWLKRVWMIHUFG-XIFFEERXSA-N 0 0 477.973 4.653 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000000651977 522882514 /nfs/dbraw/zinc/88/25/14/522882514.db2.gz MZTJYRCGYQKHIR-GYCJOSAFSA-N 0 0 497.975 4.900 50 30 biogenic,in-vitro JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000019848718 522882715 /nfs/dbraw/zinc/88/27/15/522882715.db2.gz KFJBBIVOKYJZFI-HOYKHHGWSA-N 0 0 450.966 4.941 50 30 JJEARN COc1cc([C@@H]2c3ccc4ccccc4c3Oc3nc(N)c(C#N)c(N)c32)cc(OC)c1OC ZINC000085409456 522938419 /nfs/dbraw/zinc/93/84/19/522938419.db2.gz PMCIMURLCYPWOS-HXUWFJFHSA-N 0 0 454.486 4.583 50 30 JJEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)cc1Br ZINC000009559970 522958411 /nfs/dbraw/zinc/95/84/11/522958411.db2.gz IQWHAOZDRQWJSY-DGCLKSJQSA-N 0 0 462.365 4.532 50 30 JJEARN COc1cc2c(cc1OC)[C@H](CC#N)N(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]31)CC2 ZINC000020755650 523046741 /nfs/dbraw/zinc/04/67/41/523046741.db2.gz BLVNXMPBYFIFNR-SJAGSUDHSA-N 0 0 464.606 4.831 50 30 biogenic JJEARN CCc1sc2nc(SCC(=O)N[C@@](C)(C#N)C(C)C)n(Cc3ccc(C)cc3)c(=O)c2c1C ZINC000003352520 523078631 /nfs/dbraw/zinc/07/86/31/523078631.db2.gz XFCWCYQUHJSSHQ-VWLOTQADSA-N 0 0 482.675 4.832 50 30 JJEARN CCc1sc2nc(SCC(=O)N[C@](C)(C#N)C(C)C)n(Cc3ccc(C)cc3)c(=O)c2c1C ZINC000003352522 523080021 /nfs/dbraw/zinc/08/00/21/523080021.db2.gz XFCWCYQUHJSSHQ-RUZDIDTESA-N 0 0 482.675 4.832 50 30 JJEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NC[C@H]3CCCO3)c2C#N)cc1OC ZINC000006148073 523086869 /nfs/dbraw/zinc/08/68/69/523086869.db2.gz GDSVODUBVAJXNI-HXUWFJFHSA-N 0 0 489.597 4.692 50 30 JJEARN CCn1c(SCC(=O)N(CCC#N)c2ccc(C)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000009585801 523219487 /nfs/dbraw/zinc/21/94/87/523219487.db2.gz ZRHCEBJSLAYQJK-UHFFFAOYSA-N 0 0 466.632 4.704 50 30 JJEARN COc1ccc(-c2nn(CCC#N)cc2/C=C2/c3ccccc3C(=O)N(Cc3ccccn3)C2=O)cc1 ZINC000009712597 523245033 /nfs/dbraw/zinc/24/50/33/523245033.db2.gz LSVKHNHUOTXDBH-ONUIUJJFSA-N 0 0 489.535 4.591 50 30 JJEARN COc1ccc(-c2nn(CCC#N)cc2/C=C2\c3ccccc3C(=O)N(Cc3ccccn3)C2=O)cc1 ZINC000033039471 523247491 /nfs/dbraw/zinc/24/74/91/523247491.db2.gz LSVKHNHUOTXDBH-YZSQISJMSA-N 0 0 489.535 4.591 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCCCC4)n2C)cc1 ZINC000020427619 523262280 /nfs/dbraw/zinc/26/22/80/523262280.db2.gz SXPJGNPHTVRUJP-UHFFFAOYSA-N 0 0 467.620 4.814 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009380655 523279946 /nfs/dbraw/zinc/27/99/46/523279946.db2.gz DFHCCLRAEWWAEP-HSZRJFAPSA-N 0 0 451.563 4.916 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccnc1 ZINC000009507370 523282479 /nfs/dbraw/zinc/28/24/79/523282479.db2.gz HIGUGKIZLICXFD-VWLOTQADSA-N 0 0 472.541 4.584 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(O)c1 ZINC000009506711 523283463 /nfs/dbraw/zinc/28/34/63/523283463.db2.gz CRIDXARXQNTEQS-AREMUKBSSA-N 0 0 487.552 4.894 50 30 JJEARN COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000009236633 523398962 /nfs/dbraw/zinc/39/89/62/523398962.db2.gz WJXUJIMRRKBKFM-RMKNXTFCSA-N 0 0 451.406 4.866 50 30 JJEARN COc1ccc(/C=C2\CS/C(=C\c3ccc(OC)c(Cn4cccn4)c3)C2=O)cc1Cn1cccn1 ZINC000020151945 523419619 /nfs/dbraw/zinc/41/96/19/523419619.db2.gz YTWQEDINELJGPZ-QWQIADELSA-N 0 0 498.608 4.934 50 30 JJEARN COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)cc1OC ZINC000009419478 523424990 /nfs/dbraw/zinc/42/49/90/523424990.db2.gz OKSGCVKDNRCOJJ-UUYOSTAYSA-N 0 0 472.902 4.741 50 30 JJEARN COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000002234644 523443608 /nfs/dbraw/zinc/44/36/08/523443608.db2.gz BBSXYBMLPYGKQE-ZVHZXABRSA-N 0 0 450.520 4.811 50 30 JJEARN COc1ccc(CN=Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1Cn1cc(Cl)cn1 ZINC000009971567 523446475 /nfs/dbraw/zinc/44/64/75/523446475.db2.gz QZPCLEVAXKGMRL-KIBLKLHPSA-N 0 0 481.965 4.934 50 30 JJEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5nc6ccccc6s5)c4ncn3n2)cc1 ZINC000009305795 523452682 /nfs/dbraw/zinc/45/26/82/523452682.db2.gz XDNUTYVXYHKGNI-KKMKTNMSSA-N 0 0 483.557 4.854 50 30 JJEARN COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1Oc1nc(Cl)ncc1F ZINC000015224362 523457608 /nfs/dbraw/zinc/45/76/08/523457608.db2.gz TXCFHEHVHRBHBF-OXUBWTJQSA-N 0 0 485.928 4.602 50 30 JJEARN COc1ccc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1CSCc1ccco1 ZINC000032465125 523458274 /nfs/dbraw/zinc/45/82/74/523458274.db2.gz PYZPHZMWQGGKEH-UUYOSTAYSA-N 0 0 450.969 4.687 50 30 JJEARN COc1ccc(/N=C2\S[C@H](C(=O)NCCc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000009762425 523473308 /nfs/dbraw/zinc/47/33/08/523473308.db2.gz UONCUYJRWZEJEE-IOYDYCAWSA-N 0 0 491.588 4.715 50 30 JJEARN COc1ccc(Br)cc1/C=C1\Oc2cc(OS(=O)(=O)c3ccccc3)ccc2C1=O ZINC000009547732 523489360 /nfs/dbraw/zinc/48/93/60/523489360.db2.gz IGWHHTNVEQGPOO-MTJSOVHGSA-N 0 0 487.327 4.842 50 30 JJEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(C)cc2)cc1OC ZINC000032943342 523545871 /nfs/dbraw/zinc/54/58/71/523545871.db2.gz XAKOZGNNXVRCEO-UHFFFAOYSA-N 0 0 456.546 4.934 50 30 biogenic JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(Br)cc2)cc1F ZINC000016731192 523564310 /nfs/dbraw/zinc/56/43/10/523564310.db2.gz NIKJBPXYPMDRHU-OAQYLSRUSA-N 0 0 497.320 4.770 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000009334524 523568445 /nfs/dbraw/zinc/56/84/45/523568445.db2.gz YELGKEYYPCKFQI-HXUWFJFHSA-N 0 0 465.303 4.636 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1 ZINC000009353918 523570602 /nfs/dbraw/zinc/57/06/02/523570602.db2.gz YELGKEYYPCKFQI-FQEVSTJZSA-N 0 0 465.303 4.636 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(F)cc2)Nc2ccc(F)c(Cl)c2)c1C ZINC000032973397 523634768 /nfs/dbraw/zinc/63/47/68/523634768.db2.gz BYCJMHXUSGTROB-UHFFFAOYSA-N 0 0 459.928 4.892 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(F)c2)Nc2cccc(Br)c2)c1C ZINC000032973471 523634843 /nfs/dbraw/zinc/63/48/43/523634843.db2.gz DAMJDYCYRAMBGI-UHFFFAOYSA-N 0 0 486.389 4.862 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(OC)c2OC)Nc2cc(Cl)ccc2OC)c1C ZINC000032972001 523639577 /nfs/dbraw/zinc/63/95/77/523639577.db2.gz PONWYQCAIAODLL-UHFFFAOYSA-N 0 0 499.999 4.597 50 30 JJEARN CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000016837141 523650130 /nfs/dbraw/zinc/65/01/30/523650130.db2.gz QCZCAIFEOJJUAI-UHFFFAOYSA-N 0 0 451.573 4.576 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1F ZINC000020569648 523662298 /nfs/dbraw/zinc/66/22/98/523662298.db2.gz UCECTPQPSJGOAW-GNOCETLISA-N 0 0 469.553 4.705 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(C)c(Br)c1 ZINC000014943494 523665245 /nfs/dbraw/zinc/66/52/45/523665245.db2.gz YKYBTHNMZGHTSP-JBZDTAIVSA-N 0 0 455.352 4.988 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC(C)C ZINC000014943486 523665451 /nfs/dbraw/zinc/66/54/51/523665451.db2.gz FGGYJJIADFVKEI-VSUDMRMVSA-N 0 0 450.535 4.713 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000020385709 523666726 /nfs/dbraw/zinc/66/67/26/523666726.db2.gz JYTJWOBTQSDMAD-LAMXGVLKSA-N 0 0 494.632 4.632 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1F ZINC000020569651 523666751 /nfs/dbraw/zinc/66/67/51/523666751.db2.gz UCECTPQPSJGOAW-XFEVJDRUSA-N 0 0 469.553 4.705 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1coc2ccc(Cl)cc2c1=O ZINC000012385077 523669710 /nfs/dbraw/zinc/66/97/10/523669710.db2.gz NCEFKNDXPJLFPE-DQZQJPPISA-N 0 0 464.905 4.677 50 30 JJEARN CN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(F)cc1 ZINC000012417108 523708048 /nfs/dbraw/zinc/70/80/48/523708048.db2.gz BLWBGMVGJHDPLN-VKEPEHDUSA-N 0 0 457.861 4.584 50 30 JJEARN COc1ccc(C)cc1NC=C1C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O ZINC000020575833 523818425 /nfs/dbraw/zinc/81/84/25/523818425.db2.gz QLTASOINGYEGED-NDENLUEZSA-N 0 0 458.536 4.690 50 30 JJEARN COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1 ZINC000009075958 523944912 /nfs/dbraw/zinc/94/49/12/523944912.db2.gz WKTKYWLCLJOWNZ-PQHDRGKASA-N 0 0 459.571 4.898 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000003640061 523969440 /nfs/dbraw/zinc/96/94/40/523969440.db2.gz YEKKTEVJEIBCAV-CRICUBBOSA-N 0 0 497.975 4.605 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000003098507 523969785 /nfs/dbraw/zinc/96/97/85/523969785.db2.gz IRCOOKZKVZAVDN-CRICUBBOSA-N 0 0 495.959 4.620 50 30 JJEARN CCc1ccc(OCc2nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)n2Cc2ccccc2)cc1 ZINC000008621018 524007745 /nfs/dbraw/zinc/00/77/45/524007745.db2.gz ATCGPXBGWUTIDI-SANMLTNESA-N 0 0 477.634 4.614 50 30 JJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000035898372 524008264 /nfs/dbraw/zinc/00/82/64/524008264.db2.gz GZDYJSCEGYKXBI-NGVQZCTJSA-N 0 0 479.495 4.660 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 ZINC000000626262 524110569 /nfs/dbraw/zinc/11/05/69/524110569.db2.gz HXGZPSPYERAIMD-RUZDIDTESA-N 0 0 491.515 4.673 50 30 JJEARN COc1ccc(C[C@H]2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1 ZINC000009013739 524158150 /nfs/dbraw/zinc/15/81/50/524158150.db2.gz JPISQZYQKVUXRL-IBVKSMDESA-N 0 0 497.469 4.960 50 30 JJEARN Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)cc1 ZINC000009671110 524218413 /nfs/dbraw/zinc/21/84/13/524218413.db2.gz JRBWJMHLUKYXTQ-UHFFFAOYSA-N 0 0 464.591 4.597 50 30 JJEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3F)oc21 ZINC000013684453 524257943 /nfs/dbraw/zinc/25/79/43/524257943.db2.gz MWEURDPRVWKNFZ-JOCHJYFZSA-N 0 0 458.445 4.754 50 30 JJEARN Cc1cc(C)c(S(=O)(=O)N=C2C=CC(=NS(=O)(=O)c3c(C)cc(C)cc3C)C=C2)c(C)c1 ZINC000009404636 524320260 /nfs/dbraw/zinc/32/02/60/524320260.db2.gz UWWVBEPEKLYQGL-UHFFFAOYSA-N 0 0 470.616 4.623 50 30 JJEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c1 ZINC000003355352 524406766 /nfs/dbraw/zinc/40/67/66/524406766.db2.gz RCZUBLUPABYWHS-UHFFFAOYSA-N 0 0 459.502 4.561 50 30 JJEARN Cc1cccc(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]Cc3ccc(F)cc3)CC2)c1C ZINC000037009169 524542931 /nfs/dbraw/zinc/54/29/31/524542931.db2.gz QWVCJTFMFDQFMC-UHFFFAOYSA-N 0 0 460.553 4.740 50 30 JJEARN Cc1cc(C)nc(N/N=C/c2c(Nc3ccc(SC(F)F)cc3)nc3c(C)cccn3c2=O)n1 ZINC000012524507 524576354 /nfs/dbraw/zinc/57/63/54/524576354.db2.gz DCLKKFQIJSYBNV-RPPGKUMJSA-N 0 0 481.532 4.914 50 30 JJEARN COc1ccccc1N1COc2ccc3c(c2C1)O/C(=C\c1cc(OC)c(OC)cc1OC)C3=O ZINC000009423915 524576588 /nfs/dbraw/zinc/57/65/88/524576588.db2.gz MVYFXOXXWQEWBD-ROTLSHHCSA-N 0 0 475.497 4.694 50 30 JJEARN Cc1cc(C=O)c(O)c(/C=N/N=C(/N/N=C/c2cc(C)cc(C=O)c2O)SCc2ccccc2)c1 ZINC000003123157 524608858 /nfs/dbraw/zinc/60/88/58/524608858.db2.gz PJONDSAZFGXAQC-ZDMXEENZSA-N 0 0 488.569 4.587 50 30 JJEARN Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc2C#N)cc1 ZINC000012421259 524622084 /nfs/dbraw/zinc/62/20/84/524622084.db2.gz WONQEMGXIROSRZ-SFHVURJKSA-N 0 0 450.564 4.554 50 30 JJEARN COc1ccc(NC(=S)N/N=C2\C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)cc1 ZINC000003041218 524665397 /nfs/dbraw/zinc/66/53/97/524665397.db2.gz YGMXXLBNSPKLOK-MEFGMAGPSA-N 0 0 468.941 4.725 50 30 JJEARN Cc1cccc(Nc2nc(N=NCc3cccc([N+](=O)[O-])c3)nc(N3CCC(C)CC3)n2)c1C ZINC000016675716 524701308 /nfs/dbraw/zinc/70/13/08/524701308.db2.gz MFBJVSLLCJTQCP-MFKUBSTISA-N 0 0 460.542 4.823 50 30 JJEARN C[C@H]1C[C@H](C)CN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1 ZINC000009355008 524882122 /nfs/dbraw/zinc/88/21/22/524882122.db2.gz CNDWBKIYZKXJNT-YMLCRBPVSA-N 0 0 458.967 4.571 50 30 JJEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000001009954 524888144 /nfs/dbraw/zinc/88/81/44/524888144.db2.gz HFCNBSGDBNYHHB-XMMPIXPASA-N 0 0 461.562 4.650 50 30 JJEARN Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1 ZINC000002617647 524898174 /nfs/dbraw/zinc/89/81/74/524898174.db2.gz BRXFJZDPKPAXCN-UHFFFAOYSA-N 0 0 472.545 4.872 50 30 JJEARN C[C@@H](Cc1ccc2c(c1)OCO2)[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccn3)nn21 ZINC000018198681 524898889 /nfs/dbraw/zinc/89/88/89/524898889.db2.gz HKDKLUQJVBRRNO-NPMXOYFQSA-N 0 0 475.574 4.547 50 30 JJEARN COc1ccc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)c(OC)c2)C3)c1 ZINC000033321121 524900896 /nfs/dbraw/zinc/90/08/96/524900896.db2.gz QWWNPMXJFFJWMQ-OYLFLEFRSA-N 0 0 462.502 4.673 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009453838 524978611 /nfs/dbraw/zinc/97/86/11/524978611.db2.gz VICSGAPIDZGUFU-PPHZAIPVSA-N 0 0 482.580 4.897 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000016733796 525217637 /nfs/dbraw/zinc/21/76/37/525217637.db2.gz MDQXMNFTKWAQPN-OAQYLSRUSA-N 0 0 498.329 4.838 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009354268 525220872 /nfs/dbraw/zinc/22/08/72/525220872.db2.gz UBXJAXKGFXRWLQ-SSOJOUAXSA-N 0 0 455.510 4.797 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000009349728 525221157 /nfs/dbraw/zinc/22/11/57/525221157.db2.gz RUTNSHUJRQXWOS-RUZDIDTESA-N 0 0 488.540 4.665 50 30 JJEARN COc1ccc([C@@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@](C)(O)[C@@H]2C(C)=O)cc1 ZINC000015188537 525224274 /nfs/dbraw/zinc/22/42/74/525224274.db2.gz FFFRFJNTNOZHDD-SMIHKQSGSA-N 0 0 472.379 4.856 50 30 JJEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c(OC)c1OC ZINC000009483690 525226332 /nfs/dbraw/zinc/22/63/32/525226332.db2.gz PVLWLSKVKLDCMF-HSZRJFAPSA-N 0 0 450.535 4.875 50 30 JJEARN Cc1ccccc1NC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1 ZINC000002312412 525262985 /nfs/dbraw/zinc/26/29/85/525262985.db2.gz SAYLIYLRJVWQIO-UHFFFAOYSA-N 0 0 450.951 4.720 50 30 JJEARN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 ZINC000009066761 525368964 /nfs/dbraw/zinc/36/89/64/525368964.db2.gz VMYQZULWINSLHZ-XMMPIXPASA-N 0 0 457.530 4.598 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000009428466 525386908 /nfs/dbraw/zinc/38/69/08/525386908.db2.gz OOFJLRUMUWLISN-NRFANRHFSA-N 0 0 453.878 4.729 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000009312596 525389215 /nfs/dbraw/zinc/38/92/15/525389215.db2.gz NQIKOKWTCIABTQ-QUGAMOGWSA-N 0 0 485.536 4.806 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000009375139 525390393 /nfs/dbraw/zinc/39/03/93/525390393.db2.gz QKECUFQLTFHGGC-MYUZEXMDSA-N 0 0 499.563 4.848 50 30 biogenic JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@H]3c2ccccn2)cc1 ZINC000018163474 525396269 /nfs/dbraw/zinc/39/62/69/525396269.db2.gz GADZTLBVMSQHHH-PIIWDFAUSA-N 0 0 480.568 4.794 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(OC)c2OC)cc1OC ZINC000013571625 525400765 /nfs/dbraw/zinc/40/07/65/525400765.db2.gz OLTHPNNCZZOSHP-VOIUYBSRSA-N 0 0 476.529 4.976 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cc(OC)c(O)c(OC)c2)cc1 ZINC000009547615 525401602 /nfs/dbraw/zinc/40/16/02/525401602.db2.gz HHEOONDOQXWJSV-IQMFZBJNSA-N 0 0 462.502 4.673 50 30 JJEARN COc1ccc2[nH]cc(CCNC(=NC(=O)c3ccccc3Cl)Nc3nc(C)cc(C)n3)c2c1 ZINC000014671522 525490804 /nfs/dbraw/zinc/49/08/04/525490804.db2.gz UZSUNYJQKIWKDT-UHFFFAOYSA-N 0 0 476.968 4.677 50 30 biogenic JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000009353154 525517905 /nfs/dbraw/zinc/51/79/05/525517905.db2.gz HKLXYZIPVZNAGZ-GYCJOSAFSA-N 0 0 470.481 4.697 50 30 JJEARN COc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1cccc(F)c1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036164215 525595874 /nfs/dbraw/zinc/59/58/74/525595874.db2.gz VOZWWRPWUGCVQW-SANMLTNESA-N 0 0 488.544 4.686 50 30 JJEARN Cc1ccc(SC2=C/C(=N\S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3C2=O)cc1 ZINC000009030568 525641982 /nfs/dbraw/zinc/64/19/82/525641982.db2.gz FBVDPRZVNDKCDG-DARPEHSRSA-N 0 0 464.524 4.954 50 30 JJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000027532827 525675026 /nfs/dbraw/zinc/67/50/26/525675026.db2.gz SGNLVSDSBAOWDM-OAQYLSRUSA-N 0 0 452.898 4.558 50 30 JJEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccnc3)nc2c(C)c1 ZINC000009245659 525698238 /nfs/dbraw/zinc/69/82/38/525698238.db2.gz GQPYQSMKLQLESL-QHCPKHFHSA-N 0 0 499.548 4.862 50 30 JJEARN COc1cccc(-c2nc3n(n2)[C@@H](c2cc(OC)c(OC)c(OC)c2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000017242785 525730128 /nfs/dbraw/zinc/73/01/28/525730128.db2.gz HWWOHGKJJNLVGP-QHCPKHFHSA-N 0 0 490.560 4.638 50 30 JJEARN COc1cccc(-n2c(C)c(C)c3c4nc(CO/N=C/c5ccccc5Cl)nn4cnc32)c1 ZINC000009423639 525746744 /nfs/dbraw/zinc/74/67/44/525746744.db2.gz FFASTDDQCPLGQV-KKMKTNMSSA-N 0 0 460.925 4.898 50 30 JJEARN Cc1ccc(C(=O)N=C(NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)cc1 ZINC000014671541 526014479 /nfs/dbraw/zinc/01/44/79/526014479.db2.gz BJEUJGKTVGBZJD-UHFFFAOYSA-N 0 0 460.969 4.977 50 30 JJEARN CSc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCOCC2)cc1 ZINC000009483136 526078074 /nfs/dbraw/zinc/07/80/74/526078074.db2.gz WKWXPGCIVYYAMT-MHZLTWQESA-N 0 0 491.657 4.884 50 30 JJEARN Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000033293582 526088311 /nfs/dbraw/zinc/08/83/11/526088311.db2.gz AZMSHZOULNWCPA-YDZHTSKRSA-N 0 0 470.554 4.949 50 30 JJEARN CSc1cccc(NC(=NC(=O)c2ccc(C)c(F)c2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973681 526106640 /nfs/dbraw/zinc/10/66/40/526106640.db2.gz ODIMMJLIHRRTPV-UHFFFAOYSA-N 0 0 453.587 4.647 50 30 JJEARN Cc1ccc(C(=O)N2CCN(c3oc(-c4ccc(COc5cccc(C)c5)o4)nc3C#N)CC2)cc1 ZINC000033011607 526116721 /nfs/dbraw/zinc/11/67/21/526116721.db2.gz NJPLBBYDLCLOQC-UHFFFAOYSA-N 0 0 482.540 4.965 50 30 JJEARN COc1cccc(NC=C2C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c1 ZINC000020558948 526138576 /nfs/dbraw/zinc/13/85/76/526138576.db2.gz PWKVURULIWXQKB-HMAPJEAMSA-N 0 0 454.935 4.835 50 30 JJEARN CSc1ccccc1/N=C1/c2ccccc2N(CN2CCN(c3ccccc3F)CC2)C1=O ZINC000016248808 526145717 /nfs/dbraw/zinc/14/57/17/526145717.db2.gz DBKWRLRVMCITBJ-FVDSYPCUSA-N 0 0 460.578 4.795 50 30 JJEARN C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]c2ccccc12 ZINC000009483232 526209541 /nfs/dbraw/zinc/20/95/41/526209541.db2.gz FZHGKNPRCISJFU-SFHVURJKSA-N 0 0 456.590 4.790 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000009471242 526268262 /nfs/dbraw/zinc/26/82/62/526268262.db2.gz RIYQMNUPROTRRO-DEOSSOPVSA-N 0 0 475.928 4.932 50 30 JJEARN Cc1nn(Cc2ccc(C)cc2)c(Cl)c1/C=C/C(=O)c1ccc(OCC(=O)N(C)C)cc1 ZINC000016388780 526289413 /nfs/dbraw/zinc/28/94/13/526289413.db2.gz OVPNKUWTXJEYTG-BUHFOSPRSA-N 0 0 451.954 4.565 50 30 JJEARN N#CC(CC(=O)N1CCCCCC1)(CC(=O)N1CCCCCC1)c1nc2ccccc2s1 ZINC000009540317 526429373 /nfs/dbraw/zinc/42/93/73/526429373.db2.gz RUUYEPVABFUWDR-UHFFFAOYSA-N 0 0 452.624 4.643 50 30 JJEARN N#CC1(NC(=O)COC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccs2)CCCCC1 ZINC000011071611 526435181 /nfs/dbraw/zinc/43/51/81/526435181.db2.gz UKWKLJWINZVXMC-VAWYXSNFSA-N 0 0 474.586 4.559 50 30 JJEARN N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)S2)CC1 ZINC000020502502 526459537 /nfs/dbraw/zinc/45/95/37/526459537.db2.gz ZMSAWEDTUYWPCP-CPNJWEJPSA-N 0 0 461.374 4.755 50 30 JJEARN Cc1noc(C=Cc2ccc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cc2)c1NC(=O)C1CC1 ZINC000033171104 526461415 /nfs/dbraw/zinc/46/14/15/526461415.db2.gz VWNNGJPTLQUXCD-ZROIWOOFSA-N 0 0 498.649 4.790 50 30 JJEARN N#CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3)c1ccccc1 ZINC000009960409 526468857 /nfs/dbraw/zinc/46/88/57/526468857.db2.gz LFIUCAUDCQCWKW-UHFFFAOYSA-N 0 0 490.610 4.627 50 30 JJEARN N#CCn1c(=O)c2ccccc2nc1COC(=O)/C(=C\c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000033462842 526487369 /nfs/dbraw/zinc/48/73/69/526487369.db2.gz AQVKZDPKWWOKRN-JCMHNJIXSA-N 0 0 473.891 4.997 50 30 JJEARN N#CN=C(Nc1ccccc1Cl)S[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000013574448 526490022 /nfs/dbraw/zinc/49/00/22/526490022.db2.gz ZSRHFKKSQHCSLW-HNNXBMFYSA-N 0 0 453.738 4.770 50 30 JJEARN N#Cc1c(SCC(=O)Nc2ccc(F)cc2)nsc1SCC(=O)Nc1ccc(F)cc1 ZINC000012374578 526529542 /nfs/dbraw/zinc/52/95/42/526529542.db2.gz KFXRGOFYIVBCAL-UHFFFAOYSA-N 0 0 476.555 4.755 50 30 JJEARN N#Cc1cc2c(N)c(C(=O)Nc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)sc2nc1N ZINC000030831878 526578892 /nfs/dbraw/zinc/57/88/92/526578892.db2.gz MRNWAAGPOMIPNU-UHFFFAOYSA-N 0 0 486.601 4.740 50 30 JJEARN N#Cc1cccc(CN2c3ccccc3[C@]3(SCCN3C(=O)c3cccc(Cl)c3)C2=O)c1 ZINC000036167004 526704550 /nfs/dbraw/zinc/70/45/50/526704550.db2.gz HLBMPYWGZQBGLU-VWLOTQADSA-N 0 0 459.958 4.800 50 30 JJEARN N#Cc1cccc(CN2c3ccccc3[C@@]3(SCCN3C(=O)c3cccc(Cl)c3)C2=O)c1 ZINC000036167002 526705543 /nfs/dbraw/zinc/70/55/43/526705543.db2.gz HLBMPYWGZQBGLU-RUZDIDTESA-N 0 0 459.958 4.800 50 30 JJEARN N#Cc1ccsc1NC(=O)COC(=O)/C=C\c1cn(Cc2ccccc2)nc1-c1cccs1 ZINC000033504701 526770424 /nfs/dbraw/zinc/77/04/24/526770424.db2.gz GFMIRTXPCUGXQD-HJWRWDBZSA-N 0 0 474.567 4.788 50 30 JJEARN N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCCCN1CCOCC1 ZINC000020519158 526785010 /nfs/dbraw/zinc/78/50/10/526785010.db2.gz JVTQCJMJYJZEPX-UHFFFAOYSA-N 0 0 452.942 4.580 50 30 JJEARN O=C1C[C@@H](SC(=NCCc2ccccc2)Nc2ccc(F)cc2)C(=O)N1c1ccc(F)cc1 ZINC000015658820 527021928 /nfs/dbraw/zinc/02/19/28/527021928.db2.gz OZHHCLZVMNJSDL-JOCHJYFZSA-N 0 0 465.525 4.850 50 30 JJEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1cc(Br)ccc1O ZINC000015018435 527041042 /nfs/dbraw/zinc/04/10/42/527041042.db2.gz KZBNNKOHOLEGRZ-ZSOIEALJSA-N 0 0 454.143 4.809 50 30 JJEARN Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1sccc1C#N ZINC000020427623 527049234 /nfs/dbraw/zinc/04/92/34/527049234.db2.gz CTVIQKYIMJZKEG-UHFFFAOYSA-N 0 0 482.418 4.797 50 30 JJEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNc1ccc(F)cc1F ZINC000020575868 527138871 /nfs/dbraw/zinc/13/88/71/527138871.db2.gz FPKJMYVIOSUGPK-ZDLGFXPLSA-N 0 0 450.463 4.652 50 30 JJEARN O=S(=O)(N=C(Nc1ccc(I)cc1)c1ccccc1)c1cccs1 ZINC000006250887 527158202 /nfs/dbraw/zinc/15/82/02/527158202.db2.gz CJRVJORPIPVMBW-UHFFFAOYSA-N 0 0 468.341 4.600 50 30 JJEARN O=C(Cc1cccc2ccccc21)OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000002224938 527272974 /nfs/dbraw/zinc/27/29/74/527272974.db2.gz QXSPYXZSUNFOAY-UHFFFAOYSA-N 0 0 459.483 4.679 50 30 JJEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1cc(-c2ccco2)nc2ccccc21 ZINC000015904696 527370071 /nfs/dbraw/zinc/37/00/71/527370071.db2.gz ISSYAEQKUGMFBL-UHFFFAOYSA-N 0 0 488.569 4.998 50 30 JJEARN O=C(NC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21)c1ccccc1 ZINC000002437861 527480490 /nfs/dbraw/zinc/48/04/90/527480490.db2.gz SVIINZLGTOBUQH-UHFFFAOYSA-N 0 0 494.572 4.873 50 30 JJEARN O=C(CN1CCN(CC(=O)NC2CCCCC2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000022912601 527587064 /nfs/dbraw/zinc/58/70/64/527587064.db2.gz BEFZYGDOIJGPDI-UHFFFAOYSA-N 0 0 460.928 4.854 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cc(C)cc(C)c1)Nc1ccc(Br)cc1 ZINC000032972552 527628220 /nfs/dbraw/zinc/62/82/20/527628220.db2.gz ZWAGFNIPZUUPTB-UHFFFAOYSA-N 0 0 468.399 4.814 50 30 JJEARN O=C(/C=C/c1ccccc1I)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000015912121 527635217 /nfs/dbraw/zinc/63/52/17/527635217.db2.gz AWBKPEBFSUZAFV-SDNWHVSQSA-N 0 0 495.382 4.752 50 30 JJEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21 ZINC000015946266 527656082 /nfs/dbraw/zinc/65/60/82/527656082.db2.gz YANQFFWZUKENCW-YIXIQFHRSA-N 0 0 475.928 4.518 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000009339551 527672274 /nfs/dbraw/zinc/67/22/74/527672274.db2.gz NCWNOMFKUDNYNQ-HXUWFJFHSA-N 0 0 495.790 4.557 50 30 JJEARN CCCCCCCCc1nnc(NC(=O)[C@H](CCSC)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)s1 ZINC000102397874 534986149 /nfs/dbraw/zinc/98/61/49/534986149.db2.gz SZOYLNWYHSWEGW-BZSNNMDCSA-N 0 0 480.700 4.677 50 30 JJEARN CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000102650029 535093105 /nfs/dbraw/zinc/09/31/05/535093105.db2.gz LYTWCECIBREQLS-YJBPAFNHSA-N 0 0 479.573 4.647 50 30 JJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102401848 535373766 /nfs/dbraw/zinc/37/37/66/535373766.db2.gz OQHPPAKWFKKYGN-SBXHHDGASA-N 0 0 459.498 4.796 50 30 JJEARN COc1ccc(C(=O)/C=C\c2cn(C[C@@H](O)CN3CCc4ccccc43)c3ccccc23)cc1 ZINC000096498697 536658227 /nfs/dbraw/zinc/65/82/27/536658227.db2.gz INQWCQJCCIBZRS-INYRMVIESA-N 0 0 452.554 4.970 50 30 JJEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000102882807 536660160 /nfs/dbraw/zinc/66/01/60/536660160.db2.gz FRXDPWNHVPHFAB-ZHHPLPSFSA-N 0 0 479.916 4.992 50 30 JJEARN N#Cc1c(=O)nc2n(-c3ccccc3)nc(C(=O)c3ccc4ccccc4c3)n2c1-c1ccccc1 ZINC000000624398 553713100 /nfs/dbraw/zinc/71/31/00/553713100.db2.gz WTPKKYXYWJYNSI-UHFFFAOYSA-N 0 0 467.488 4.803 50 30 JJEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000000626563 553714736 /nfs/dbraw/zinc/71/47/36/553714736.db2.gz PAJOMZBUVDHRHG-LJQANCHMSA-N 0 0 478.383 4.719 50 30 biogenic,in-vitro JJEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000000628482 553715943 /nfs/dbraw/zinc/71/59/43/553715943.db2.gz FUACBINXYFGYBE-ZDUSSCGKSA-N 0 0 499.658 4.865 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2scc(-c3ccccc3)c2c1=O ZINC000000632091 553718832 /nfs/dbraw/zinc/71/88/32/553718832.db2.gz GPUWSXMJZVJFHW-UHFFFAOYSA-N 0 0 491.594 4.828 50 30 JJEARN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000000633842 553719901 /nfs/dbraw/zinc/71/99/01/553719901.db2.gz FUVAKCZORZWLIM-UHFFFAOYSA-N 0 0 494.379 4.571 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 ZINC000000673669 553746715 /nfs/dbraw/zinc/74/67/15/553746715.db2.gz OAZGPENSPZRKPX-XMMPIXPASA-N 0 0 451.494 4.554 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC ZINC000000678637 553751757 /nfs/dbraw/zinc/75/17/57/553751757.db2.gz IWYAMGDQQATQPW-DWXRJYCRSA-N 0 0 477.557 4.637 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC ZINC000000678640 553751807 /nfs/dbraw/zinc/75/18/07/553751807.db2.gz IWYAMGDQQATQPW-WXTAPIANSA-N 0 0 477.557 4.637 50 30 JJEARN COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1 ZINC000000684606 553755715 /nfs/dbraw/zinc/75/57/15/553755715.db2.gz GXLZQMFNZHNRRG-UHFFFAOYSA-N 0 0 473.525 4.841 50 30 JJEARN COc1ccc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000000688587 553758292 /nfs/dbraw/zinc/75/82/92/553758292.db2.gz OBCRCHJBRBQJGJ-DEOSSOPVSA-N 0 0 461.562 4.650 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000000708203 553764932 /nfs/dbraw/zinc/76/49/32/553764932.db2.gz YMVMMQRDOIWESE-SIBVEZHUSA-N 0 0 477.557 4.724 50 30 JJEARN COc1cc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc(OC)c1OC ZINC000000714576 553767997 /nfs/dbraw/zinc/76/79/97/553767997.db2.gz NJKVAFLMZSCYOK-CUYJMHBOSA-N 0 0 471.557 4.855 50 30 JJEARN COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 ZINC000000714606 553768062 /nfs/dbraw/zinc/76/80/62/553768062.db2.gz QKPIXTBFCDBMGY-IBGZPJMESA-N 0 0 471.326 4.542 50 30 JJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br ZINC000000716978 553769070 /nfs/dbraw/zinc/76/90/70/553769070.db2.gz SDIXCMQCDFABQU-QKVFXAPYSA-N 0 0 478.383 4.776 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1coc2ccccc2c1=O ZINC000000717509 553769588 /nfs/dbraw/zinc/76/95/88/553769588.db2.gz BSWUDWZNHPCJCI-WNSKOXEYSA-N 0 0 461.539 4.779 50 30 JJEARN Cc1c(CC(Cl)(Cl)Cl)c2c(n1-n1c(C)cc(C)c(C#N)c1=O)CC(C)(C)CC2=O ZINC000000719091 553770877 /nfs/dbraw/zinc/77/08/77/553770877.db2.gz LBOFVIAMPVUESV-UHFFFAOYSA-N 0 0 454.785 4.826 50 30 JJEARN CCOC1(OCC)[C@H](/C=C/c2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC ZINC000000721534 553773028 /nfs/dbraw/zinc/77/30/28/553773028.db2.gz MGSIIHRFMAUAKD-HRRPPPAESA-N 0 0 499.629 4.604 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000000797848 553783107 /nfs/dbraw/zinc/78/31/07/553783107.db2.gz UNQUGDXIWRMMHQ-JOCHJYFZSA-N 0 0 456.454 4.905 50 30 JJEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 ZINC000000805486 553784755 /nfs/dbraw/zinc/78/47/55/553784755.db2.gz WZYNVORPWFIIKQ-VWLOTQADSA-N 0 0 455.510 4.547 50 30 biogenic JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000844435 553794834 /nfs/dbraw/zinc/79/48/34/553794834.db2.gz BIKHHFRQGNGXMW-QRQCRPRQSA-N 0 0 452.894 4.783 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1OC ZINC000000860884 553801614 /nfs/dbraw/zinc/80/16/14/553801614.db2.gz GAVDKFDIUIHTKW-NRFANRHFSA-N 0 0 450.878 4.535 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000000861448 553802215 /nfs/dbraw/zinc/80/22/15/553802215.db2.gz YHUZSEZJRZPRTL-IQMFZBJNSA-N 0 0 483.948 4.597 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F ZINC000000863378 553803602 /nfs/dbraw/zinc/80/36/02/553803602.db2.gz VPPFTGBMPUJQLJ-CRICUBBOSA-N 0 0 465.521 4.768 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(O)c2)cc1OC ZINC000000870749 553808957 /nfs/dbraw/zinc/80/89/57/553808957.db2.gz ALCASMRJUTVXAA-CCLHPLFOSA-N 0 0 491.584 4.970 50 30 JJEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937292 553874754 /nfs/dbraw/zinc/87/47/54/553874754.db2.gz BEURPPRGFCZHQF-SGTLLEGYSA-N 0 0 453.564 4.590 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)nnc1-c1ccncc1 ZINC000000949865 553880446 /nfs/dbraw/zinc/88/04/46/553880446.db2.gz WJKHTLYSUSQBJJ-UHFFFAOYSA-N 0 0 483.022 4.958 50 30 JJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)c(Cl)cc2OC)S/C1=N\c1ccccc1 ZINC000001000707 553898551 /nfs/dbraw/zinc/89/85/51/553898551.db2.gz DYZSHWCXFBJPGS-MAVBTGMRSA-N 0 0 459.955 4.504 50 30 JJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(Br)c1 ZINC000001010086 553899501 /nfs/dbraw/zinc/89/95/01/553899501.db2.gz RETSREZOZMDDQQ-OXQOHEQNSA-N 0 0 468.347 4.697 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1c[nH]nc1-c1ccccc1 ZINC000001032764 553901042 /nfs/dbraw/zinc/90/10/42/553901042.db2.gz HTXAKQKFMNDRDX-HOYKHHGWSA-N 0 0 457.505 4.750 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1c[nH]nc1-c1ccc(F)cc1 ZINC000001032763 553901050 /nfs/dbraw/zinc/90/10/50/553901050.db2.gz HTYYVROYIOLBPS-XDHUDOTRSA-N 0 0 475.495 4.890 50 30 JJEARN Cn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cncc(C#Cc2ccccc2)c1 ZINC000001039821 553901362 /nfs/dbraw/zinc/90/13/62/553901362.db2.gz GCPHXODLKYOWNN-UHFFFAOYSA-N 0 0 477.952 4.800 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000001077676 553904972 /nfs/dbraw/zinc/90/49/72/553904972.db2.gz SNASITJJMNGRAI-NPMXOYFQSA-N 0 0 451.906 4.603 50 30 JJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001081998 553905659 /nfs/dbraw/zinc/90/56/59/553905659.db2.gz IYQJBELCFMDHCG-XMMPIXPASA-N 0 0 476.529 4.951 50 30 JJEARN C=CCn1c(SCC(=O)NCc2ccco2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000001093159 553906258 /nfs/dbraw/zinc/90/62/58/553906258.db2.gz VHPQQAXZOZVVCL-UHFFFAOYSA-N 0 0 451.573 4.621 50 30 JJEARN O=C(c1ccc2c(c1)OCO2)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000001110116 553909140 /nfs/dbraw/zinc/90/91/40/553909140.db2.gz SLNJOVXJMSJUCL-OAQYLSRUSA-N 0 0 483.307 4.896 50 30 JJEARN COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Br)c1O ZINC000001112217 553909399 /nfs/dbraw/zinc/90/93/99/553909399.db2.gz GEVPQDSWAGTBBD-NRFANRHFSA-N 0 0 479.330 4.811 50 30 JJEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000001115468 553910535 /nfs/dbraw/zinc/91/05/35/553910535.db2.gz SVDMDFWGLAQAFK-SFHVURJKSA-N 0 0 463.607 4.557 50 30 JJEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000001121243 553911934 /nfs/dbraw/zinc/91/19/34/553911934.db2.gz SICYEMZHASYNKH-HXUWFJFHSA-N 0 0 496.313 4.607 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000001142287 553915607 /nfs/dbraw/zinc/91/56/07/553915607.db2.gz KJDYZMGUYCHZAT-UHFFFAOYSA-N 0 0 463.441 4.789 50 30 JJEARN C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O ZINC000001143295 553916004 /nfs/dbraw/zinc/91/60/04/553916004.db2.gz XTPHQMSXDZVUIX-WQRHYEAKSA-N 0 0 473.304 4.606 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(OC)cc1 ZINC000001148979 553916331 /nfs/dbraw/zinc/91/63/31/553916331.db2.gz RQXILAXGWDOEOO-UHFFFAOYSA-N 0 0 459.369 4.633 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000001148994 553916392 /nfs/dbraw/zinc/91/63/92/553916392.db2.gz PUYATZHSSAFLMO-YUNKPMOVSA-N 0 0 459.951 4.650 50 30 JJEARN COc1cc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000001151717 553917180 /nfs/dbraw/zinc/91/71/80/553917180.db2.gz WLLFJJGWTWKWDV-DEOSSOPVSA-N 0 0 469.578 4.946 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000001155822 553918934 /nfs/dbraw/zinc/91/89/34/553918934.db2.gz ZZWKKSVZNFCQST-CMJOXMDJSA-N 0 0 453.922 4.589 50 30 JJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001203916 553932274 /nfs/dbraw/zinc/93/22/74/553932274.db2.gz VDRSVOAGUANDPH-XMMPIXPASA-N 0 0 476.529 4.951 50 30 JJEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000001213288 553933362 /nfs/dbraw/zinc/93/33/62/553933362.db2.gz CXTIYVYYLAAPQE-JOCHJYFZSA-N 0 0 452.894 4.960 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001213177 553933388 /nfs/dbraw/zinc/93/33/88/553933388.db2.gz WSUPHLAFYZQHLX-BTYIYWSLSA-N 0 0 474.941 4.574 50 30 JJEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2Cc1ccccc1)C[C@H](C(C)C)OC3 ZINC000001242943 553937476 /nfs/dbraw/zinc/93/74/76/553937476.db2.gz XCBFYUUSTWNGKY-GOSISDBHSA-N 0 0 466.632 4.920 50 30 JJEARN COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/OC(=O)c1ccc(Cl)c(Cl)c1 ZINC000001405891 553966372 /nfs/dbraw/zinc/96/63/72/553966372.db2.gz VKUHSTJHNDANEH-AUEPDCJTSA-N 0 0 452.681 4.810 50 30 JJEARN COc1cccc(C(=O)C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccc(F)cc2)c1 ZINC000001413327 553967523 /nfs/dbraw/zinc/96/75/23/553967523.db2.gz SQHKCRPNBCIIJE-VWLOTQADSA-N 0 0 491.515 4.673 50 30 JJEARN COc1cccc(C(=O)C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2ccc(F)cc2)c1 ZINC000001413328 553967556 /nfs/dbraw/zinc/96/75/56/553967556.db2.gz SQHKCRPNBCIIJE-RUZDIDTESA-N 0 0 491.515 4.673 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000001413517 553968257 /nfs/dbraw/zinc/96/82/57/553968257.db2.gz BKLWLDLCKXMOIV-AREMUKBSSA-N 0 0 498.535 4.712 50 30 JJEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000001434623 553971436 /nfs/dbraw/zinc/97/14/36/553971436.db2.gz QICOLYFRIZTQQN-CJAUYULYSA-N 0 0 476.529 4.917 50 30 JJEARN CCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccsc1 ZINC000001436520 553971716 /nfs/dbraw/zinc/97/17/16/553971716.db2.gz CEGPKONLENPMJW-GOSISDBHSA-N 0 0 473.392 4.855 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(Cl)c1 ZINC000001460879 553975297 /nfs/dbraw/zinc/97/52/97/553975297.db2.gz OZYPKJLMFYRROA-XDCJIHQESA-N 0 0 471.981 4.829 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1 ZINC000002055355 554013478 /nfs/dbraw/zinc/01/34/78/554013478.db2.gz TWFWSZGWZDAYGU-FQEVSTJZSA-N 0 0 462.384 4.633 50 30 JJEARN C=CCOc1c(I)cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)cc1OCC ZINC000002059348 554015956 /nfs/dbraw/zinc/01/59/56/554015956.db2.gz SKYWBXKGGJVWMU-LDADJPATSA-N 0 0 489.309 4.908 50 30 JJEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Br)c1 ZINC000002069361 554021634 /nfs/dbraw/zinc/02/16/34/554021634.db2.gz HMABMNHUCKSJNP-FQEVSTJZSA-N 0 0 460.368 4.791 50 30 JJEARN COc1ccc(CC/N=C/c2[nH]c3ccccc3c2OS(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000002075024 554024194 /nfs/dbraw/zinc/02/41/94/554024194.db2.gz OPAXPEYWYDRYOV-WPWMEQJKSA-N 0 0 478.570 4.923 50 30 JJEARN C=CCOc1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc1OC ZINC000002081096 554026970 /nfs/dbraw/zinc/02/69/70/554026970.db2.gz WOXCBCZBHNEAJC-SXGWCWSVSA-N 0 0 495.700 4.863 50 30 JJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000002095283 554039508 /nfs/dbraw/zinc/03/95/08/554039508.db2.gz XUEFPOMCGWXAFA-OAQYLSRUSA-N 0 0 478.383 4.778 50 30 JJEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2OC)C3=O)cc1 ZINC000002105506 554046163 /nfs/dbraw/zinc/04/61/63/554046163.db2.gz KJAPWBXJNAZNCO-QRVIBDJDSA-N 0 0 476.481 4.694 50 30 biogenic JJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)/C=C/c3ccccc3)ccc2C1=O ZINC000002108158 554047956 /nfs/dbraw/zinc/04/79/56/554047956.db2.gz BMMJPYGRUQMBNL-JVUHKYLGSA-N 0 0 458.466 4.947 50 30 biogenic JJEARN C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc(C)cc3)N2C1=O ZINC000002131675 554060543 /nfs/dbraw/zinc/06/05/43/554060543.db2.gz NSTMUSKLTRXALJ-AHKZPQOWSA-N 0 0 490.563 4.875 50 30 biogenic JJEARN CCCCCCCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc(OC)c2OC)C1=O ZINC000002152358 554070440 /nfs/dbraw/zinc/07/04/40/554070440.db2.gz OWGRGYBQXUPGQQ-HOFKKMOUSA-N 0 0 489.616 4.840 50 30 biogenic JJEARN COc1ccccc1/C=C1\Oc2cc(OC(=O)c3cc(OC)c(OC)c(OC)c3)ccc2C1=O ZINC000002154732 554072038 /nfs/dbraw/zinc/07/20/38/554072038.db2.gz NDJIVWQWSGNJNP-NHDPSOOVSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN CCOC(=O)[C@@](NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F ZINC000002191816 554086831 /nfs/dbraw/zinc/08/68/31/554086831.db2.gz ISHANKAEPZKAAS-LAJNKCICSA-N 0 0 483.487 4.547 50 30 JJEARN COC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F ZINC000002191771 554086835 /nfs/dbraw/zinc/08/68/35/554086835.db2.gz QLEHHCFJOHOHIC-YBTHPKLGSA-N 0 0 485.915 4.671 50 30 JJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 ZINC000002203433 554091874 /nfs/dbraw/zinc/09/18/74/554091874.db2.gz NILBQPXHHIJRJI-UHFFFAOYSA-N 0 0 458.971 4.826 50 30 JJEARN C=CCn1c(=O)c2c(nc1SCC(=O)NCCc1ccccc1)-c1ccccc1CC21CCCC1 ZINC000002246771 554111841 /nfs/dbraw/zinc/11/18/41/554111841.db2.gz VXLAUCDZUCPUMB-UHFFFAOYSA-N 0 0 485.653 4.915 50 30 JJEARN Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 ZINC000002258093 554120125 /nfs/dbraw/zinc/12/01/25/554120125.db2.gz ZVUHJNGMRMNVQL-OKCVXOCRSA-N 0 0 468.948 4.675 50 30 JJEARN CCCCCCCNC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000002264927 554124447 /nfs/dbraw/zinc/12/44/47/554124447.db2.gz OCIBEPWGXOAEKV-UHFFFAOYSA-N 0 0 461.566 4.873 50 30 JJEARN Cc1c2c(=O)cc(C(F)(F)C(F)(F)C(F)(F)C(F)F)oc2c([N+](=O)[O-])c(C)c1[N+](=O)[O-] ZINC000002323518 554148476 /nfs/dbraw/zinc/14/84/76/554148476.db2.gz PUYSEWGYYDLEKF-UHFFFAOYSA-N 0 0 464.221 4.854 50 30 JJEARN C[C@@H](NC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 ZINC000002337353 554154626 /nfs/dbraw/zinc/15/46/26/554154626.db2.gz KCHJLGPZGNDIDD-YKSBVNFPSA-N 0 0 494.574 4.580 50 30 JJEARN Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 ZINC000002360962 554165606 /nfs/dbraw/zinc/16/56/06/554165606.db2.gz MJDAXLCSUIELQB-KKMKTNMSSA-N 0 0 460.950 4.694 50 30 JJEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccc(Cl)cc3)c2ncn1-c1ccccc1 ZINC000002367876 554168588 /nfs/dbraw/zinc/16/85/88/554168588.db2.gz SXPRKWZRLFAIQU-CCVNUDIWSA-N 0 0 450.889 4.819 50 30 JJEARN COc1ccccc1/C=N/n1c(N)c(C(=O)N[C@H](C)CCc2ccccc2)c2nc3ccccc3nc21 ZINC000002372468 554171533 /nfs/dbraw/zinc/17/15/33/554171533.db2.gz RPYZQOHNDSSSKU-HVMFUDPSSA-N 0 0 492.583 4.809 50 30 JJEARN COc1ccccc1/C=N/n1c(N)c(C(=O)Nc2cc(C)cc(C)c2)c2nc3ccccc3nc21 ZINC000002377024 554173959 /nfs/dbraw/zinc/17/39/59/554173959.db2.gz UTOVNJPQALHZKF-WKULSOCRSA-N 0 0 464.529 4.927 50 30 JJEARN Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12 ZINC000002381558 554175620 /nfs/dbraw/zinc/17/56/20/554175620.db2.gz FICBYSOSQNUQEA-WKULSOCRSA-N 0 0 451.534 4.593 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nc2sc(C)c(C)c2c1=O ZINC000002394303 554181361 /nfs/dbraw/zinc/18/13/61/554181361.db2.gz DERGOOPJCFNHDT-UHFFFAOYSA-N 0 0 464.410 4.754 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2Cc1ccc(F)cc1 ZINC000002395027 554182022 /nfs/dbraw/zinc/18/20/22/554182022.db2.gz NJZZUQNNQHZYRT-XMMPIXPASA-N 0 0 474.454 4.542 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccccn1 ZINC000002396701 554183141 /nfs/dbraw/zinc/18/31/41/554183141.db2.gz QWUDULSRWZZZFA-UHFFFAOYSA-N 0 0 453.877 4.929 50 30 JJEARN COc1ccc(N2CCN(c3oc(COc4ccc(Cl)cc4Cl)nc3C#N)CC2)cc1 ZINC000002421924 554198794 /nfs/dbraw/zinc/19/87/94/554198794.db2.gz ILGJPWRDSXWVFS-UHFFFAOYSA-N 0 0 459.333 4.767 50 30 aggregator JJEARN Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc32)c1 ZINC000002422616 554199303 /nfs/dbraw/zinc/19/93/03/554199303.db2.gz GEOKKBNVWYDCCG-FJEPWZHXSA-N 0 0 494.580 4.980 50 30 JJEARN COc1ccc([C@@H]2c3c4nc(-c5ccccc5O)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002426494 554201958 /nfs/dbraw/zinc/20/19/58/554201958.db2.gz MVPPQTLXVIGNDH-QFIPXVFZSA-N 0 0 498.539 4.682 50 30 JJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1OCC ZINC000002432090 554205577 /nfs/dbraw/zinc/20/55/77/554205577.db2.gz LUDLRXUYUSBGLS-UHFFFAOYSA-N 0 0 458.971 4.826 50 30 JJEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)NC4CCCCC4)c3)sc2C1 ZINC000002503836 554230280 /nfs/dbraw/zinc/23/02/80/554230280.db2.gz BKEHKGDLDDQODJ-HNNXBMFYSA-N 0 0 457.621 4.608 50 30 JJEARN O=[N+]([O-])C(=CNc1cc(C(F)(F)F)ccc1F)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000002561486 554235898 /nfs/dbraw/zinc/23/58/98/554235898.db2.gz INGRSWATLTVZMN-ZSOIEALJSA-N 0 0 474.310 4.705 50 30 JJEARN O=C(Oc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 ZINC000002584951 554237883 /nfs/dbraw/zinc/23/78/83/554237883.db2.gz VKDQETYQXMYDMD-YDZHTSKRSA-N 0 0 493.766 4.634 50 30 JJEARN CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OC)c(OC)c2)C2=C1CCCC2=O ZINC000002602899 554240370 /nfs/dbraw/zinc/24/03/70/554240370.db2.gz MRJQASAWCHYTCG-UHFFFAOYSA-N 0 0 460.368 4.900 50 30 JJEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000002621742 554246429 /nfs/dbraw/zinc/24/64/29/554246429.db2.gz ZZCZEGLWOBRBBH-UHFFFAOYSA-N 0 0 468.535 4.673 50 30 JJEARN Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1 ZINC000002628461 554251538 /nfs/dbraw/zinc/25/15/38/554251538.db2.gz FYXJCWQKNXAFBH-UHFFFAOYSA-N 0 0 468.582 4.792 50 30 JJEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2n[nH]c(-c3ccc(Br)cc3)n2)c1 ZINC000002634182 554255234 /nfs/dbraw/zinc/25/52/34/554255234.db2.gz DEVBVLXBIWQFCP-UHFFFAOYSA-N 0 0 470.396 4.890 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1occc1C ZINC000002650888 554267035 /nfs/dbraw/zinc/26/70/35/554267035.db2.gz JMHKRFFWHYNHAZ-UHFFFAOYSA-N 0 0 451.321 4.665 50 30 JJEARN O=C(Oc1ccc(/C=N/n2cnc3scc(-c4ccccc4)c3c2=O)cc1)c1cccnc1 ZINC000002679339 554281149 /nfs/dbraw/zinc/28/11/49/554281149.db2.gz CYZXPADJVDHAPE-XODNFHPESA-N 0 0 452.495 4.621 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000002731825 554316088 /nfs/dbraw/zinc/31/60/88/554316088.db2.gz DRABEIVYPHNGCU-CRICUBBOSA-N 0 0 495.959 4.620 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000002758097 554329698 /nfs/dbraw/zinc/32/96/98/554329698.db2.gz LTQYFRSLJHMOBI-NTKDMRAZSA-N 0 0 451.950 4.891 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F ZINC000002758127 554329859 /nfs/dbraw/zinc/32/98/59/554329859.db2.gz GZOHCOOEEXPHIM-BCHFMIIMSA-N 0 0 479.548 4.776 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002771953 554337112 /nfs/dbraw/zinc/33/71/12/554337112.db2.gz IVRCJMDRLOKCGD-GAJHUEQPSA-N 0 0 482.558 4.598 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002772060 554337158 /nfs/dbraw/zinc/33/71/58/554337158.db2.gz ULDOTCGJIJWPDP-CJFMBICVSA-N 0 0 476.529 4.536 50 30 JJEARN C=CCOc1c(Cl)cc([C@@H]2NC(=S)N=C(c3ccccc3)C2C(=O)OCC)cc1OCC ZINC000002773584 554338192 /nfs/dbraw/zinc/33/81/92/554338192.db2.gz WRSXXBZQPPZZLL-NRFANRHFSA-N 0 0 472.994 4.797 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000002775558 554339202 /nfs/dbraw/zinc/33/92/02/554339202.db2.gz SGVLVMLHLYUVCO-IBGZPJMESA-N 0 0 450.944 4.512 50 30 JJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 ZINC000002779822 554341435 /nfs/dbraw/zinc/34/14/35/554341435.db2.gz AKPUYNZJSRDERE-HSZRJFAPSA-N 0 0 482.920 4.838 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002792833 554348337 /nfs/dbraw/zinc/34/83/37/554348337.db2.gz RVQBDHQEBDXGSM-SBUREZEXSA-N 0 0 482.558 4.598 50 30 JJEARN C=CCNC(=O)c1ccc(CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002834774 554369095 /nfs/dbraw/zinc/36/90/95/554369095.db2.gz NDNJDMQEWIYQID-UHFFFAOYSA-N 0 0 464.587 4.705 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cc(Br)ccc1O ZINC000002858635 554385043 /nfs/dbraw/zinc/38/50/43/554385043.db2.gz OBXWVLMMIKTEDS-UHFFFAOYSA-N 0 0 481.322 4.608 50 30 JJEARN C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](NC(=O)c1cccs1)C(C)C ZINC000002859456 554386140 /nfs/dbraw/zinc/38/61/40/554386140.db2.gz XYTSVBQHNVHGLX-GOSISDBHSA-N 0 0 457.581 4.853 50 30 JJEARN C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)NCc1ccccc1 ZINC000002859642 554386484 /nfs/dbraw/zinc/38/64/84/554386484.db2.gz AATMVAHZEWDQGM-UHFFFAOYSA-N 0 0 458.587 4.913 50 30 JJEARN C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OCC ZINC000002997401 554421879 /nfs/dbraw/zinc/42/18/79/554421879.db2.gz VPZQLBUVVPGQHF-UHFFFAOYSA-N 0 0 471.347 4.988 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000005225735 554487623 /nfs/dbraw/zinc/48/76/23/554487623.db2.gz AFFAUGLMXSRDBE-KBMIEXCESA-N 0 0 483.605 4.810 50 30 biogenic JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1Cl ZINC000006088443 554503337 /nfs/dbraw/zinc/50/33/37/554503337.db2.gz DGZYBJPOJFPBPW-UHFFFAOYSA-N 0 0 466.950 4.850 50 30 JJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000006406259 554533531 /nfs/dbraw/zinc/53/35/31/554533531.db2.gz UAHDZDAWDJHHNZ-ICSRJNTNSA-N 0 0 456.336 4.515 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 ZINC000006442997 554537202 /nfs/dbraw/zinc/53/72/02/554537202.db2.gz COAMIROMXAYJLD-JIPXPUAJSA-N 0 0 491.584 4.563 50 30 JJEARN C=CCc1ccc(OCCOc2ccccc2/C=c2/sc3nc4ccccc4n3c2=O)c(OC)c1 ZINC000006458919 554541874 /nfs/dbraw/zinc/54/18/74/554541874.db2.gz WMCAFALPWKKOMR-NLRVBDNBSA-N 0 0 484.577 4.652 50 30 JJEARN COc1cc(Cl)cc(CN=Nc2nc(Nc3ccc(Cl)cc3)nc(-n3nc(C)cc3C)n2)c1O ZINC000008384987 554568052 /nfs/dbraw/zinc/56/80/52/554568052.db2.gz ZBPVGUDAMZLNIP-OPEKNORGSA-N 0 0 499.362 4.885 50 30 JJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccc(C(C)=O)cc1 ZINC000008385385 554568587 /nfs/dbraw/zinc/56/85/87/554568587.db2.gz GGHSYUGWVABHMQ-HZYJKNPPSA-N 0 0 455.967 4.997 50 30 JJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(Br)cc2)n1 ZINC000008413510 554578034 /nfs/dbraw/zinc/57/80/34/554578034.db2.gz UINOOXZLTWGXGH-NRFANRHFSA-N 0 0 452.352 4.759 50 30 JJEARN COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1 ZINC000008426773 554582060 /nfs/dbraw/zinc/58/20/60/554582060.db2.gz HVKYZPGICRQFMF-AOKXBXCXSA-N 0 0 463.534 4.995 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCC)c(OC)c1 ZINC000008437437 554588380 /nfs/dbraw/zinc/58/83/80/554588380.db2.gz KSPZGDHKKHLVPH-FQEVSTJZSA-N 0 0 453.922 4.879 50 30 JJEARN CCOc1cc(Br)c([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OCC ZINC000008437411 554588381 /nfs/dbraw/zinc/58/83/81/554588381.db2.gz GWUCDUPBJVHNBB-OAQYLSRUSA-N 0 0 498.373 4.988 50 30 JJEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c(O)c(OCC)c3)C(=O)N2C)cc1 ZINC000008438924 554589899 /nfs/dbraw/zinc/58/98/99/554589899.db2.gz RIRRXDQSRCTWKV-FRYIGISESA-N 0 0 460.939 4.855 50 30 JJEARN CCOC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(OC)c(OC)c2)c1C#N ZINC000008448467 554595628 /nfs/dbraw/zinc/59/56/28/554595628.db2.gz OEWOFNRRNAPXIS-UHFFFAOYSA-N 0 0 482.583 4.980 50 30 JJEARN CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(C[C@H]3CCCO3)C1=O)OCO2 ZINC000008451837 554597830 /nfs/dbraw/zinc/59/78/30/554597830.db2.gz CAMATYYYZAVKDI-RWUQEKKYSA-N 0 0 452.532 4.597 50 30 JJEARN Cc1ccc(S(=O)(=O)N/N=C\c2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)cc1 ZINC000008455945 554600142 /nfs/dbraw/zinc/60/01/42/554600142.db2.gz UOFVXWZIUIDYAY-YSMPRRRNSA-N 0 0 464.978 4.873 50 30 JJEARN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC ZINC000008741470 554643975 /nfs/dbraw/zinc/64/39/75/554643975.db2.gz AYHJMQNCWLNOEL-QFIPXVFZSA-N 0 0 494.931 4.539 50 30 JJEARN N#CCCn1cc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)c(-c2cccc(Br)c2)n1 ZINC000008747610 554650681 /nfs/dbraw/zinc/65/06/81/554650681.db2.gz WXIOLTVYMSWOJI-JOCHJYFZSA-N 0 0 462.351 4.955 50 30 JJEARN COc1ccc(OCc2nnc(SCC(=O)Nc3sccc3C#N)n2-c2ccccc2F)cc1 ZINC000008751561 554653507 /nfs/dbraw/zinc/65/35/07/554653507.db2.gz VZJKSGRZMKMTJJ-UHFFFAOYSA-N 0 0 495.561 4.658 50 30 JJEARN COc1ccc2c(CCNC(=Nc3nc(C)cc(C)n3)NC(=O)Cc3ccccc3)c[nH]c2c1 ZINC000008758385 554660197 /nfs/dbraw/zinc/66/01/97/554660197.db2.gz DJVCDNOCLPFONO-UHFFFAOYSA-N 0 0 456.550 4.602 50 30 JJEARN CCCC[C@H](CC)C(=O)N=C(NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1 ZINC000008758374 554660208 /nfs/dbraw/zinc/66/02/08/554660208.db2.gz OHYMKVBCPBJFRK-IBGZPJMESA-N 0 0 464.614 4.927 50 30 JJEARN O=[N+]([O-])c1ccc(N=NC(c2cccnc2)c2ncc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1 ZINC000008762790 554662657 /nfs/dbraw/zinc/66/26/57/554662657.db2.gz OEOODZZHZNHPDW-QQXSKIMKSA-N 0 0 466.763 4.830 50 30 JJEARN CO/N=C(\c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C)C(F)(F)F ZINC000008762916 554662881 /nfs/dbraw/zinc/66/28/81/554662881.db2.gz OBZDUHVHGAWCAS-LHLOQNFPSA-N 0 0 454.445 4.908 50 30 JJEARN CCCCCOc1cc(/C=C2\S/C(=N/S(=O)(=O)c3ccccc3)N(CC)C2=O)ccc1OC ZINC000008763617 554663886 /nfs/dbraw/zinc/66/38/86/554663886.db2.gz URLLOBMVQNZPDZ-WFXBMRRRSA-N 0 0 488.631 4.945 50 30 JJEARN N#Cc1c(SCC(=O)OCC(=O)c2ccc(O)cc2O)nc(-c2cccs2)cc1C(F)(F)F ZINC000008777594 554674969 /nfs/dbraw/zinc/67/49/69/554674969.db2.gz UTZMXCCREGDYIF-UHFFFAOYSA-N 0 0 494.472 4.630 50 30 JJEARN C=CCc1ccccc1OCCOc1ccccc1/C=C1/C(=N)N2N=C(CC)SC2=NC1=O ZINC000008816807 554698929 /nfs/dbraw/zinc/69/89/29/554698929.db2.gz WVCTXKOCEBMTLM-IMKFMKBKSA-N 0 0 460.559 4.902 50 30 JJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)o1 ZINC000008818174 554701623 /nfs/dbraw/zinc/70/16/23/554701623.db2.gz CGZKECMHVJCQFQ-LJQANCHMSA-N 0 0 453.292 4.524 50 30 JJEARN Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3c(C#N)oc4ccccc43)cc12 ZINC000008824772 554712171 /nfs/dbraw/zinc/71/21/71/554712171.db2.gz YUVGUUHUPOOWLC-UHFFFAOYSA-N 0 0 474.473 4.948 50 30 JJEARN C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OCC ZINC000008845449 554742610 /nfs/dbraw/zinc/74/26/10/554742610.db2.gz GOLAQTYORYVUOT-MHZLTWQESA-N 0 0 482.540 4.886 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O ZINC000008854618 554749978 /nfs/dbraw/zinc/74/99/78/554749978.db2.gz BCQQJXXGBPCTBW-OSPHWJPCSA-N 0 0 467.949 4.979 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008857981 554754474 /nfs/dbraw/zinc/75/44/74/554754474.db2.gz YSHZJKZADZAFIT-QHCPKHFHSA-N 0 0 473.485 4.557 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008857779 554754571 /nfs/dbraw/zinc/75/45/71/554754571.db2.gz QQGBVLZPJJAITQ-QHCPKHFHSA-N 0 0 477.948 4.770 50 30 JJEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1Cl ZINC000008861357 554758286 /nfs/dbraw/zinc/75/82/86/554758286.db2.gz CXVHCDWAXYOPGM-UHFFFAOYSA-N 0 0 465.358 4.898 50 30 JJEARN Clc1ccccc1COc1ccccc1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000008872243 554768533 /nfs/dbraw/zinc/76/85/33/554768533.db2.gz VYKYQQMYRSAMDF-WPWMEQJKSA-N 0 0 478.000 4.750 50 30 JJEARN C=CCN1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)SC1=S ZINC000008872361 554768591 /nfs/dbraw/zinc/76/85/91/554768591.db2.gz HMVTZZKDCCGCNU-VCHYOVAHSA-N 0 0 473.488 4.691 50 30 JJEARN C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCCOc2cccc(C)c2)SC1=S ZINC000008872470 554768815 /nfs/dbraw/zinc/76/88/15/554768815.db2.gz PVZZDHFFTDJGMW-XSFVSMFZSA-N 0 0 456.545 4.748 50 30 JJEARN COc1ccc(Nc2nc(N=NC(C)c3ccc(N)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872709 554769272 /nfs/dbraw/zinc/76/92/72/554769272.db2.gz LUWLHFAMFNRTBC-IBBHUPRXSA-N 0 0 485.508 4.694 50 30 JJEARN CC(C)Cn1c(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)nnc1-c1ccccc1F ZINC000008881762 554776731 /nfs/dbraw/zinc/77/67/31/554776731.db2.gz QRXVSUMEESANBR-UHFFFAOYSA-N 0 0 495.580 4.550 50 30 JJEARN C[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1-c1ccc(F)cc1)N(C)C ZINC000008897096 554787346 /nfs/dbraw/zinc/78/73/46/554787346.db2.gz ZJJCAQXYMGZMKK-GJZGRUSLSA-N 0 0 498.653 4.818 50 30 JJEARN CC1(C)SC(=S)N(/N=C/c2c[nH]c3ccccc23)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000008915271 554808679 /nfs/dbraw/zinc/80/86/79/554808679.db2.gz MGFYLTBXRSLLQX-KCDOPAPYSA-N 0 0 484.563 4.772 50 30 JJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2OC)C3=O)cc1OC ZINC000008917991 554813776 /nfs/dbraw/zinc/81/37/76/554813776.db2.gz CZRRZLKCSUPDAT-FMCGGJTJSA-N 0 0 492.480 4.565 50 30 biogenic JJEARN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1cccnc1 ZINC000008918619 554815300 /nfs/dbraw/zinc/81/53/00/554815300.db2.gz RYPQXZVEPYOORM-LMXVXWCUSA-N 0 0 478.633 4.922 50 30 biogenic JJEARN C=CCn1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nnc1-c1ccccc1OC ZINC000008943210 554832390 /nfs/dbraw/zinc/83/23/90/554832390.db2.gz VSJLPXBJJCPZIA-IBGZPJMESA-N 0 0 466.607 4.712 50 30 JJEARN O=C1c2ccc(OS(=O)(=O)c3ccccc3)cc2O/C1=C\c1ccccc1Br ZINC000008990189 554851826 /nfs/dbraw/zinc/85/18/26/554851826.db2.gz HHTGUKSDNSPSCK-NDENLUEZSA-N 0 0 457.301 4.833 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cc(OC)c(O)c(OC)c2)cc1OC ZINC000008990507 554851976 /nfs/dbraw/zinc/85/19/76/554851976.db2.gz QMRCKBSGAQGXAA-OYLFLEFRSA-N 0 0 492.528 4.681 50 30 JJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008997015 554858621 /nfs/dbraw/zinc/85/86/21/554858621.db2.gz ZUIZRKXSGWQGLB-QHCPKHFHSA-N 0 0 479.964 4.992 50 30 JJEARN C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1O)c1ccccc1 ZINC000009019850 554866983 /nfs/dbraw/zinc/86/69/83/554866983.db2.gz QYXXKZAAMLEXCB-BVRXZJNESA-N 0 0 491.345 4.688 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3cccnc3)n1Cc1ccccc1)CCC2 ZINC000009056144 554874034 /nfs/dbraw/zinc/87/40/34/554874034.db2.gz PIMKVOJPMXXIAN-UHFFFAOYSA-N 0 0 472.599 4.541 50 30 JJEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nccn2-c2cccc(C)c2C)c1C#N ZINC000009201623 554972527 /nfs/dbraw/zinc/97/25/27/554972527.db2.gz RIYOECHXOZZIDB-HXUWFJFHSA-N 0 0 463.607 4.689 50 30 JJEARN Cc1ccccc1-n1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1-c1cccnc1 ZINC000009218980 554987681 /nfs/dbraw/zinc/98/76/81/554987681.db2.gz PAPNHBMKPLYWMT-UHFFFAOYSA-N 0 0 460.950 4.894 50 30 JJEARN C[C@@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000009222642 554992042 /nfs/dbraw/zinc/99/20/42/554992042.db2.gz JPSKTOWCXPICAK-QGZVFWFLSA-N 0 0 457.534 4.988 50 30 JJEARN Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 ZINC000009255593 555032068 /nfs/dbraw/zinc/03/20/68/555032068.db2.gz MLCNRKSBZFMRKF-HXUWFJFHSA-N 0 0 479.631 4.794 50 30 JJEARN CC(C)c1nc(N2CCN(CC(=O)Nc3ccc(Cl)cc3Cl)CC2)c(C#N)c2c1CCC2 ZINC000009409683 555174868 /nfs/dbraw/zinc/17/48/68/555174868.db2.gz FKOPEVUXXHWQDC-UHFFFAOYSA-N 0 0 472.420 4.633 50 30 JJEARN CCCc1nc(N2CCN(CC(=O)N(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1CCC2 ZINC000009410372 555176658 /nfs/dbraw/zinc/17/66/58/555176658.db2.gz LQTUMYVQDRJMAT-UHFFFAOYSA-N 0 0 479.628 4.881 50 30 JJEARN COc1ccc(-n2c3ccccc3nc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000009467787 555245692 /nfs/dbraw/zinc/24/56/92/555245692.db2.gz QVGMHLMRFREKIK-UHFFFAOYSA-N 0 0 459.487 4.545 50 30 JJEARN CCc1cc(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)n2c3ccccc3nc2c1C#N ZINC000009468484 555248205 /nfs/dbraw/zinc/24/82/05/555248205.db2.gz CSDRZKZNLFXWDL-UHFFFAOYSA-N 0 0 499.017 4.709 50 30 JJEARN Cc1c(C(=O)N(C)C)sc2nc(SCc3ccccc3C#N)n(CCc3ccccc3)c(=O)c12 ZINC000009474041 555256362 /nfs/dbraw/zinc/25/63/62/555256362.db2.gz RHIXEWXMKRBJQU-UHFFFAOYSA-N 0 0 488.638 4.875 50 30 JJEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)c1C#N ZINC000009499670 555284215 /nfs/dbraw/zinc/28/42/15/555284215.db2.gz HQSCKCNCOAALBZ-QGZVFWFLSA-N 0 0 482.635 4.541 50 30 JJEARN COc1ccc(Cc2nnc(S[C@@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)o2)cc1 ZINC000009531152 555325855 /nfs/dbraw/zinc/32/58/55/555325855.db2.gz ILCRLESUMRGXMB-AWEZNQCLSA-N 0 0 468.604 4.990 50 30 JJEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NCCSCc2ccco2)c1 ZINC000013147849 555347545 /nfs/dbraw/zinc/34/75/45/555347545.db2.gz KUGRPEVJBPMLPE-UHFFFAOYSA-N 0 0 451.573 4.545 50 30 JJEARN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1O ZINC000009560052 555355956 /nfs/dbraw/zinc/35/59/56/555355956.db2.gz DBMAUUHZIIONQK-WMLDXEAASA-N 0 0 486.362 4.566 50 30 JJEARN COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(C#N)c1 ZINC000009643655 555356540 /nfs/dbraw/zinc/35/65/40/555356540.db2.gz QQBRLOBRQOGWJA-UHFFFAOYSA-N 0 0 491.569 4.786 50 30 JJEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc32)n1C[C@H]1CCCO1 ZINC000009661949 555366749 /nfs/dbraw/zinc/36/67/49/555366749.db2.gz AIRMAAKHAFRZRL-QGZVFWFLSA-N 0 0 492.992 4.861 50 30 JJEARN C=CCN1CCN(C(=O)c2cc(-c3ccccc3OC)nc3ccc(Br)cc32)CC1 ZINC000013321629 555376051 /nfs/dbraw/zinc/37/60/51/555376051.db2.gz ZOGQYRKKCAVUDO-UHFFFAOYSA-N 0 0 466.379 4.617 50 30 JJEARN C=CCOc1ccc(CN(C)C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1 ZINC000009670270 555386611 /nfs/dbraw/zinc/38/66/11/555386611.db2.gz WZYDPJVNRIWBGB-UHFFFAOYSA-N 0 0 478.614 4.619 50 30 JJEARN N#Cc1ccc(CSc2ccccc2C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 ZINC000009585573 555395367 /nfs/dbraw/zinc/39/53/67/555395367.db2.gz MAZIPIADIVUNKM-UHFFFAOYSA-N 0 0 468.582 4.971 50 30 JJEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1 ZINC000009585905 555396002 /nfs/dbraw/zinc/39/60/02/555396002.db2.gz FMWIWTCTTQZSHB-UHFFFAOYSA-N 0 0 476.583 4.679 50 30 JJEARN N#CCn1c(CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)nc2ccccc2c1=O ZINC000009588318 555400876 /nfs/dbraw/zinc/40/08/76/555400876.db2.gz UHIBISICOPTVSM-UHFFFAOYSA-N 0 0 496.571 4.853 50 30 JJEARN COCCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N\c1ccccc1 ZINC000013470974 555402491 /nfs/dbraw/zinc/40/24/91/555402491.db2.gz FIRLYGZPJATCRK-HXNPFYCNSA-N 0 0 481.618 4.945 50 30 JJEARN CC(C)(C)C(=O)N[C@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl ZINC000013482490 555403560 /nfs/dbraw/zinc/40/35/60/555403560.db2.gz OTRUBPKKJPADQT-CYBMUJFWSA-N 0 0 467.875 4.644 50 30 aggregator JJEARN C=CCn1c(SCC(=O)Nc2nsc(-c3ccccc3C)n2)nc2sc3c(c2c1=O)CCC3 ZINC000009591052 555404389 /nfs/dbraw/zinc/40/43/89/555404389.db2.gz NYBYWCHABVYHMA-UHFFFAOYSA-N 0 0 495.655 4.690 50 30 JJEARN N#Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2c1CCCCC2 ZINC000009714897 555445618 /nfs/dbraw/zinc/44/56/18/555445618.db2.gz HVJGBYRDLBIYPS-UHFFFAOYSA-N 0 0 451.573 4.942 50 30 JJEARN CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)COc1ccc(C#N)cc1OC ZINC000009613669 555449861 /nfs/dbraw/zinc/44/98/61/555449861.db2.gz LSPQHWJYVJIKHG-UHFFFAOYSA-N 0 0 454.479 4.629 50 30 JJEARN C[C@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009726737 555460487 /nfs/dbraw/zinc/46/04/87/555460487.db2.gz DGFWQUDLQJBUMU-AWEZNQCLSA-N 0 0 464.620 4.996 50 30 JJEARN CNC(=S)Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1N1CCCC1 ZINC000009631623 555460781 /nfs/dbraw/zinc/46/07/81/555460781.db2.gz RGDQFHWDUJPOLP-UHFFFAOYSA-N 0 0 459.424 4.722 50 30 JJEARN Cc1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1Cc1ccccc1 ZINC000009727925 555461904 /nfs/dbraw/zinc/46/19/04/555461904.db2.gz XTBLPYOMSJQVKI-HNNXBMFYSA-N 0 0 451.621 4.956 50 30 JJEARN CCCN(Cc1nnc(-c2ccco2)o1)[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009739184 555470579 /nfs/dbraw/zinc/47/05/79/555470579.db2.gz QZAURQFRPNFPMJ-OAHLLOKOSA-N 0 0 453.568 4.771 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccs1 ZINC000013553151 555493192 /nfs/dbraw/zinc/49/31/92/555493192.db2.gz IBRZOBGPYLHLHF-QHCPKHFHSA-N 0 0 463.555 4.860 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000013552955 555493202 /nfs/dbraw/zinc/49/32/02/555493202.db2.gz MGCSLUSIEXISEY-HSZRJFAPSA-N 0 0 462.502 4.872 50 30 JJEARN COc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3ccc(C#N)cc3)n2-c2ccccc2)cc1 ZINC000009780189 555499710 /nfs/dbraw/zinc/49/97/10/555499710.db2.gz UVKSLEJBMKHLEF-GOSISDBHSA-N 0 0 485.569 4.846 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000013570886 555509127 /nfs/dbraw/zinc/50/91/27/555509127.db2.gz JLTAFOVDUNHBRZ-QHCPKHFHSA-N 0 0 455.526 4.784 50 30 JJEARN N#CN=C(Nc1ccccc1Cl)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000013574528 555513085 /nfs/dbraw/zinc/51/30/85/555513085.db2.gz NFLQECRPGYQGJJ-HNNXBMFYSA-N 0 0 453.738 4.770 50 30 JJEARN C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000013619158 555537601 /nfs/dbraw/zinc/53/76/01/555537601.db2.gz AHVKCAGDQPGHOF-WHSLLNHNSA-N 0 0 454.983 4.804 50 30 JJEARN O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C(=Nc2ccc(F)cc2)S1 ZINC000013661365 555556637 /nfs/dbraw/zinc/55/66/37/555556637.db2.gz SOZCRPSVLBSTBY-JOCHJYFZSA-N 0 0 495.507 4.854 50 30 JJEARN CCCCS(=O)(=O)C[C@H](O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000009993143 555587873 /nfs/dbraw/zinc/58/78/73/555587873.db2.gz DCHILUUHPPZWGO-OAQYLSRUSA-N 0 0 466.628 4.955 50 30 JJEARN COc1cccc(CN2COc3ccc4c(c3C2)O/C(=C\c2ccc(OC)c(OC)c2OC)C4=O)c1 ZINC000013719626 555595690 /nfs/dbraw/zinc/59/56/90/555595690.db2.gz BBEZBBLGGYMZSC-CFRMEGHHSA-N 0 0 489.524 4.689 50 30 JJEARN COc1ccc(N2COc3ccc4c(c3C2)O/C(=C\c2ccc(OC)c(OC)c2)C4=O)c(OC)c1 ZINC000013735057 555605511 /nfs/dbraw/zinc/60/55/11/555605511.db2.gz JDDVUFIDFMXTPK-ROTLSHHCSA-N 0 0 475.497 4.694 50 30 JJEARN CCCC[C@@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000013750230 555608808 /nfs/dbraw/zinc/60/88/08/555608808.db2.gz YXPKRHPWUNOSFX-SNPIYUIBSA-N 0 0 455.580 4.737 50 30 JJEARN Cc1ccc(S(=O)(=O)N(c2sc3c(c2C#N)CCCC3)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000010110140 555619590 /nfs/dbraw/zinc/61/95/90/555619590.db2.gz KEUCLOIOGBWUAX-UHFFFAOYSA-N 0 0 486.640 4.700 50 30 JJEARN CC(=O)Nc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2)cc1 ZINC000020075229 555628431 /nfs/dbraw/zinc/62/84/31/555628431.db2.gz AFGPQYFEOZHDCK-OEAKJJBVSA-N 0 0 473.348 4.926 50 30 JJEARN O=C1CCCC2=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3[C@@H](c3ccccc3F)C12 ZINC000020092890 555631843 /nfs/dbraw/zinc/63/18/43/555631843.db2.gz ZRHDMZGBQCACJP-FQEVSTJZSA-N 0 0 451.483 4.640 50 30 JJEARN CCc1ccc(S(=O)(=O)/N=C2\S/C(=C\c3ccc(Br)cc3)C(=O)N2CC)cc1 ZINC000013843778 555632640 /nfs/dbraw/zinc/63/26/40/555632640.db2.gz RBDVVJMFJZTSNA-GTFONSFASA-N 0 0 479.421 4.693 50 30 JJEARN COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCN3CCOCC3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000020103721 555635901 /nfs/dbraw/zinc/63/59/01/555635901.db2.gz QSDLLOZCZGCZKG-UHFFFAOYSA-N 0 0 492.660 4.713 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)N(CCN1CCOCC1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(F)c1 ZINC000020103739 555635992 /nfs/dbraw/zinc/63/59/92/555635992.db2.gz VAVQQQLCEHCQFJ-UHFFFAOYSA-N 0 0 480.624 4.844 50 30 JJEARN N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2c1CCCCC2 ZINC000010186903 555640905 /nfs/dbraw/zinc/64/09/05/555640905.db2.gz BHSYDQPJDCNUGP-UHFFFAOYSA-N 0 0 484.068 4.643 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)c(Br)cc1OC(C)C ZINC000013914514 555646354 /nfs/dbraw/zinc/64/63/54/555646354.db2.gz ITMRTZACNHYEJG-OAQYLSRUSA-N 0 0 478.383 4.776 50 30 JJEARN COC(=O)COc1ccc(Cl)cc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1 ZINC000013915407 555646975 /nfs/dbraw/zinc/64/69/75/555646975.db2.gz DDTRGXMBYVIAAF-DEOSSOPVSA-N 0 0 492.984 4.705 50 30 JJEARN COc1c2c(cc3c1[C@@H](C#CCOc1ccc4ccccc4c1Br)N(C)CC3)OCO2 ZINC000020112706 555650290 /nfs/dbraw/zinc/65/02/90/555650290.db2.gz ZGWGHDUMKQQNII-LJQANCHMSA-N 0 0 480.358 4.951 50 30 biogenic JJEARN Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2ccc(O)c(I)c2)S1 ZINC000013940394 555650946 /nfs/dbraw/zinc/65/09/46/555650946.db2.gz QYLYTSNGYLFYFH-NVNXTCNLSA-N 0 0 470.719 4.850 50 30 JJEARN C=CCN1C(=O)/C(=C/c2cccc(OCCOCCOc3cccc(C)c3)c2)SC1=S ZINC000013942329 555653325 /nfs/dbraw/zinc/65/33/25/555653325.db2.gz YMLQRQXVVIYSMN-XLNRJJMWSA-N 0 0 455.601 4.857 50 30 JJEARN C=CCN1C(=O)/C(=C\c2ccc(OCCOCCOc3ccc(C)cc3)c(OC)c2)SC1=S ZINC000013942963 555654345 /nfs/dbraw/zinc/65/43/45/555654345.db2.gz TUIAFGGUPXARAH-HAVVHWLPSA-N 0 0 485.627 4.865 50 30 JJEARN CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)c(Br)cc1O ZINC000013943753 555654749 /nfs/dbraw/zinc/65/47/49/555654749.db2.gz WZKCSAMILSTZEN-CRUFNBOHSA-N 0 0 477.380 4.804 50 30 JJEARN Cc1cccc(CN2c3ccccc3C(=O)C(=CNCc3ccccc3Cl)S2(=O)=O)c1 ZINC000020132826 555657383 /nfs/dbraw/zinc/65/73/83/555657383.db2.gz PUKXITAFGYYNGM-HZHRSRAPSA-N 0 0 452.963 4.812 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc(OC)c(OC)c(OC)c2)C1=O ZINC000014008876 555668999 /nfs/dbraw/zinc/66/89/99/555668999.db2.gz QGQMNBDPQUEZGA-LDADJPATSA-N 0 0 475.950 4.909 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C(C)C)cc1 ZINC000020190518 555691729 /nfs/dbraw/zinc/69/17/29/555691729.db2.gz RLEJERCRTRWKFV-YTJPUZGESA-N 0 0 485.646 4.719 50 30 JJEARN C=CCc1ccccc1OCCOc1c(Cl)cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1OC ZINC000020235949 555728844 /nfs/dbraw/zinc/72/88/44/555728844.db2.gz RUNCTRXDSNHQJS-IFVHZXEWSA-N 0 0 493.947 4.985 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(OC)cc1 ZINC000020352164 555780262 /nfs/dbraw/zinc/78/02/62/555780262.db2.gz RFZBILBBJYWSJO-LZGLPUDESA-N 0 0 481.589 4.574 50 30 JJEARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCCC4)cc2)C1 ZINC000012140075 555916748 /nfs/dbraw/zinc/91/67/48/555916748.db2.gz JBIADQFHKGYEMK-MRXNPFEDSA-N 0 0 457.621 4.562 50 30 JJEARN Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2C#N)cc1 ZINC000012421196 555978488 /nfs/dbraw/zinc/97/84/88/555978488.db2.gz MINPPYSVMASSHE-UHFFFAOYSA-N 0 0 450.564 4.699 50 30 JJEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NCc1ccc(F)cc1 ZINC000012421197 555978493 /nfs/dbraw/zinc/97/84/93/555978493.db2.gz DCXFHCMOHIMMLY-UHFFFAOYSA-N 0 0 454.527 4.529 50 30 JJEARN CN1CCN([C@@H]2/C(=N\c3ccc(Cl)cc3)N(c3ccc(C#N)cc3)C(=S)C2(C)C)CC1 ZINC000022938542 555991778 /nfs/dbraw/zinc/99/17/78/555991778.db2.gz BLXZSAQDKCZXDE-AEWZQEMSSA-N 0 0 452.027 4.731 50 30 JJEARN COc1cccc([C@H](CNC(=O)CCc2c(C)nn(CCC#N)c2C)c2c[nH]c3ccccc32)c1OC ZINC000023018585 556000140 /nfs/dbraw/zinc/00/01/40/556000140.db2.gz GETDLOSOHOUVQL-VWLOTQADSA-N 0 0 499.615 4.793 50 30 JJEARN N#CCCn1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)c(-c2ccccc2)n1 ZINC000012542126 556017165 /nfs/dbraw/zinc/01/71/65/556017165.db2.gz FYWHGUNWFZDESK-HHHXNRCGSA-N 0 0 477.524 4.959 50 30 JJEARN Cc1cccc(-n2ccnc2SCc2nc3sc4c(c3c(=O)n2CC#N)CCCC4)c1C ZINC000012556761 556043498 /nfs/dbraw/zinc/04/34/98/556043498.db2.gz UXUYMTUEUHTMCU-UHFFFAOYSA-N 0 0 461.616 4.955 50 30 JJEARN N#CCCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1F ZINC000012816292 556115218 /nfs/dbraw/zinc/11/52/18/556115218.db2.gz WIWXCAHBLIJZTD-UHFFFAOYSA-N 0 0 496.951 4.869 50 30 JJEARN C=CCN(C(=O)c1ccc(Br)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000012825217 556116184 /nfs/dbraw/zinc/11/61/84/556116184.db2.gz LLJTUHMHBSQVHR-UHFFFAOYSA-N 0 0 477.405 4.809 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000016116085 556126930 /nfs/dbraw/zinc/12/69/30/556126930.db2.gz OXYKHBLMBYPZCW-XMMPIXPASA-N 0 0 487.512 4.866 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000016212769 556129321 /nfs/dbraw/zinc/12/93/21/556129321.db2.gz QMVNTFASDNSMFH-AREMUKBSSA-N 0 0 487.552 4.807 50 30 JJEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCCCCC#N)c1 ZINC000024757744 556150992 /nfs/dbraw/zinc/15/09/92/556150992.db2.gz GAHRSSVFTYIFIO-UHFFFAOYSA-N 0 0 462.955 4.581 50 30 JJEARN CC(=O)c1cc(C#N)c(SCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)nc1C ZINC000024788104 556155881 /nfs/dbraw/zinc/15/58/81/556155881.db2.gz XHALQANCWWIVHJ-OAQYLSRUSA-N 0 0 453.614 4.854 50 30 JJEARN C=CCC(CC=C)(CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(OC)c(OC)c1 ZINC000016856864 556170388 /nfs/dbraw/zinc/17/03/88/556170388.db2.gz XQZDTAJWWVOIRG-UHFFFAOYSA-N 0 0 476.495 4.868 50 30 JJEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)Nc1ccccc1C(F)(F)F ZINC000016890313 556170958 /nfs/dbraw/zinc/17/09/58/556170958.db2.gz WVVBZHXPXZDWOU-UHFFFAOYSA-N 0 0 458.465 4.813 50 30 JJEARN COc1ccc(-c2nc(C)c(C(=O)Nc3nc(CN4C[C@H](C)O[C@@H](C)C4)cs3)s2)cc1 ZINC000025059146 556177143 /nfs/dbraw/zinc/17/71/43/556177143.db2.gz USBJWKFFHHQBCF-KBPBESRZSA-N 0 0 458.609 4.829 50 30 JJEARN C=CCNC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCS3 ZINC000012999205 556191860 /nfs/dbraw/zinc/19/18/60/556191860.db2.gz WABPIXJSVKAZSM-CQSZACIVSA-N 0 0 457.646 4.577 50 30 JJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1cccc(Cl)c1C ZINC000017084962 556215671 /nfs/dbraw/zinc/21/56/71/556215671.db2.gz KWYKGUHQGWJUFI-HZYJKNPPSA-N 0 0 455.967 4.997 50 30 JJEARN CCN(CCOC=O)c1ccc(/N=N/c2ccc(S(=O)(=O)OCC(F)(F)C(F)F)cc2)cc1 ZINC000025559729 556220892 /nfs/dbraw/zinc/22/08/92/556220892.db2.gz ZTFADVARULRHLB-OCEACIFDSA-N 0 0 491.463 4.707 50 30 JJEARN NC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(OC(F)(F)F)cc2)C2=C(CCCC2=O)O1 ZINC000017143859 556225405 /nfs/dbraw/zinc/22/54/05/556225405.db2.gz SUUBCRLELDUBEF-LJQANCHMSA-N 0 0 459.420 4.620 50 30 JJEARN CCOc1cc(Br)cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)c1O ZINC000017155015 556227932 /nfs/dbraw/zinc/22/79/32/556227932.db2.gz KKCRVNOOIOYCMN-JQBWMORPSA-N 0 0 477.380 4.804 50 30 JJEARN O=C1CCCC2=C1[C@@H](c1cccs1)c1c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1N2 ZINC000017170074 556231416 /nfs/dbraw/zinc/23/14/16/556231416.db2.gz FFMLVQUBEQSYIJ-GOSISDBHSA-N 0 0 466.544 4.596 50 30 JJEARN O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(=O)[nH]c(SCc3ccccc3)nc1N2 ZINC000017189594 556235890 /nfs/dbraw/zinc/23/58/90/556235890.db2.gz QMHGJKTYHRMCHF-LJQANCHMSA-N 0 0 460.515 4.947 50 30 JJEARN COc1ccc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2OC)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000017242772 556243863 /nfs/dbraw/zinc/24/38/63/556243863.db2.gz JZCGWVXETIFNKT-QFIPXVFZSA-N 0 0 460.534 4.629 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000026459113 556254573 /nfs/dbraw/zinc/25/45/73/556254573.db2.gz KMQOZYFETNCONA-QHCPKHFHSA-N 0 0 481.476 4.613 50 30 JJEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(Br)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000017316792 556258344 /nfs/dbraw/zinc/25/83/44/556258344.db2.gz DVLFMWXKMHMAGK-OAHLLOKOSA-N 0 0 460.397 4.845 50 30 JJEARN O=C1C(=NNc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc2N1Cc1ccccc1 ZINC000027473237 556279783 /nfs/dbraw/zinc/27/97/83/556279783.db2.gz RHPFRYUSPINOEY-GKPLWNPISA-N 0 0 471.520 4.749 50 30 JJEARN CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000018066046 556282165 /nfs/dbraw/zinc/28/21/65/556282165.db2.gz CZXINPNTHRBICH-PFBJBMPXSA-N 0 0 497.551 4.797 50 30 JJEARN CCOC(=O)C1C(c2ccccc2)=NC(=S)N[C@H]1c1ccccc1OCc1ccccc1C#N ZINC000018093613 556286574 /nfs/dbraw/zinc/28/65/74/556286574.db2.gz QOKQPPHZJXNENL-VWLOTQADSA-N 0 0 469.566 4.630 50 30 JJEARN COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccccc2)cc1 ZINC000027522598 556286748 /nfs/dbraw/zinc/28/67/48/556286748.db2.gz TYNJOBRZLQRRCL-HZVWYJMBSA-N 0 0 489.597 4.907 50 30 JJEARN COc1ccccc1[C@@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 ZINC000018114287 556289202 /nfs/dbraw/zinc/28/92/02/556289202.db2.gz LOQPHBQEVJNSSF-WXTAPIANSA-N 0 0 469.541 4.992 50 30 JJEARN Cc1ccc(S(=O)(=O)Nc2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000027534075 556293596 /nfs/dbraw/zinc/29/35/96/556293596.db2.gz PJWZMUIDIXXDBX-UHFFFAOYSA-N 0 0 452.919 4.737 50 30 JJEARN COc1cc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC ZINC000018172877 556298078 /nfs/dbraw/zinc/29/80/78/556298078.db2.gz JNRDIJHVEKOUNE-VWLOTQADSA-N 0 0 450.535 4.875 50 30 JJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccc3c(c2)OCO3)n1 ZINC000018180752 556299388 /nfs/dbraw/zinc/29/93/88/556299388.db2.gz IUKBVALLOUUTHQ-QYBDOPJKSA-N 0 0 483.524 4.712 50 30 JJEARN C=CCOc1ccc(C(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000027664039 556303365 /nfs/dbraw/zinc/30/33/65/556303365.db2.gz XTCDDPCBGFFWJS-NRFANRHFSA-N 0 0 485.989 4.994 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(Cl)cc3Cl)C2)cc1OC ZINC000018199033 556306552 /nfs/dbraw/zinc/30/65/52/556306552.db2.gz VABMPXADTUEXRI-XUSGNXJCSA-N 0 0 486.359 4.600 50 30 JJEARN COc1cc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3nc(N)nn32)ccc1OCc1ccccc1 ZINC000018200027 556307506 /nfs/dbraw/zinc/30/75/06/556307506.db2.gz IOWWWTODEORSSS-IQGLISFBSA-N 0 0 499.596 4.925 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2ccnc3ccccc32)cc1OC ZINC000018200584 556308323 /nfs/dbraw/zinc/30/83/23/556308323.db2.gz MMADDGNOYKMTBL-IQMFZBJNSA-N 0 0 468.513 4.639 50 30 JJEARN O=C1Nc2ccc(Br)cc2/C1=C1/S/C(=N/c2cc(Cl)cc(Cl)c2)NC1=O ZINC000018212815 556311647 /nfs/dbraw/zinc/31/16/47/556311647.db2.gz YSDYIZOYLPCQNK-YPKPFQOOSA-N 0 0 469.147 4.970 50 30 JJEARN CCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000018254427 556316922 /nfs/dbraw/zinc/31/69/22/556316922.db2.gz KQKQWAMHRGXWTD-QHCPKHFHSA-N 0 0 463.603 4.984 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(I)c1 ZINC000019313876 556340174 /nfs/dbraw/zinc/34/01/74/556340174.db2.gz NYVBSPBIIQVZRP-JTSKRJEESA-N 0 0 499.348 4.826 50 30 JJEARN COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O ZINC000019535850 556352966 /nfs/dbraw/zinc/35/29/66/556352966.db2.gz PJOZNKFFUWJOOP-HXUWFJFHSA-N 0 0 476.367 4.617 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000019637669 556359044 /nfs/dbraw/zinc/35/90/44/556359044.db2.gz SEEPWMFWZIKLBQ-NYHFZMIOSA-N 0 0 453.922 4.589 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000019639428 556359063 /nfs/dbraw/zinc/35/90/63/556359063.db2.gz RQZOCDXAPVOEPX-JOCHJYFZSA-N 0 0 455.551 4.556 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nc2sc3c(c2c1=O)CCCC3 ZINC000013134998 556365363 /nfs/dbraw/zinc/36/53/63/556365363.db2.gz CIKROUYVLARHME-LBPRGKRZSA-N 0 0 488.566 4.689 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000019770464 556368108 /nfs/dbraw/zinc/36/81/08/556368108.db2.gz AIYPMBVMQIOSCZ-CCLHPLFOSA-N 0 0 491.584 4.645 50 30 JJEARN COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000019770370 556368139 /nfs/dbraw/zinc/36/81/39/556368139.db2.gz IRZBQLBKDIJUTD-RXFWQSSRSA-N 0 0 461.558 4.962 50 30 JJEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000031081594 556392035 /nfs/dbraw/zinc/39/20/35/556392035.db2.gz QEELVBIZNVRHLX-UHFFFAOYSA-N 0 0 488.385 4.735 50 30 JJEARN C=CCn1c(S[C@H]2Cc3cc(OC)c(OC)cc3C2=O)nnc1-c1ccc(Br)cc1 ZINC000032093018 556414854 /nfs/dbraw/zinc/41/48/54/556414854.db2.gz QSLATWZLXKKLBT-IBGZPJMESA-N 0 0 486.391 4.811 50 30 JJEARN CCCCC1CCC(c2nc(C#N)c(N3CCC(C(=O)Nc4c[nH]ccc4=O)CC3)o2)CC1 ZINC000032093825 556415122 /nfs/dbraw/zinc/41/51/22/556415122.db2.gz IVWBCEPPPUQMSZ-UHFFFAOYSA-N 0 0 451.571 4.554 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1cccc(F)c1 ZINC000032579381 556446845 /nfs/dbraw/zinc/44/68/45/556446845.db2.gz HQDZUFLDOFXZCV-UHFFFAOYSA-N 0 0 455.540 4.619 50 30 JJEARN C[C@@H]1CN(S(=O)(=O)c2cccc(-c3csc(N=NCc4ccc(Cl)cc4)n3)c2)C[C@@H](C)O1 ZINC000032636435 556457340 /nfs/dbraw/zinc/45/73/40/556457340.db2.gz UIEYAWCMPMOZRC-RJBIFPRSSA-N 0 0 491.038 4.707 50 30 JJEARN C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(N=NCc4ccc(Cl)cc4)n3)c2)C[C@H](C)O1 ZINC000032636442 556457357 /nfs/dbraw/zinc/45/73/57/556457357.db2.gz UIEYAWCMPMOZRC-PCIAILAOSA-N 0 0 491.038 4.707 50 30 JJEARN CCCCN1C(=O)CC[C@H](C(=O)OCc2cn3ccccc3c2C#N)[C@@H]1c1ccccc1OC ZINC000032899041 556526740 /nfs/dbraw/zinc/52/67/40/556526740.db2.gz IGEALGKYWOANFC-LVXARBLLSA-N 0 0 459.546 4.643 50 30 JJEARN N#Cc1ccccc1Oc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cn1 ZINC000032915950 556539983 /nfs/dbraw/zinc/53/99/83/556539983.db2.gz DNXLSHMWSSTZLL-DEOSSOPVSA-N 0 0 462.509 4.725 50 30 JJEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(C)c2)cc1OC ZINC000032943065 556553353 /nfs/dbraw/zinc/55/33/53/556553353.db2.gz MHAAEOZVUQUPMP-UHFFFAOYSA-N 0 0 456.546 4.934 50 30 biogenic JJEARN COc1cccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943272 556554386 /nfs/dbraw/zinc/55/43/86/556554386.db2.gz XJAHBBXMUDTASF-UHFFFAOYSA-N 0 0 455.562 4.683 50 30 JJEARN COc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCCc2c[nH]c3ccccc23)cc1Cl ZINC000032943403 556555095 /nfs/dbraw/zinc/55/50/95/556555095.db2.gz WYNOTQALAIIENT-UHFFFAOYSA-N 0 0 490.947 4.999 50 30 JJEARN COc1cc(NC(=NC(=O)c2ccc(F)cc2)NCCc2c[nH]c3ccccc23)cc(OC)c1 ZINC000032943481 556555422 /nfs/dbraw/zinc/55/54/22/556555422.db2.gz SJTFRNRIPCMQTD-UHFFFAOYSA-N 0 0 460.509 4.765 50 30 JJEARN CCN(C(=O)CSc1nc2ccccc2n1CC(=O)Nc1cccc(C#N)c1)c1ccccc1 ZINC000008608897 562947130 /nfs/dbraw/zinc/94/71/30/562947130.db2.gz ZXUSASSIAZYYIC-UHFFFAOYSA-N 0 0 469.570 4.692 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC ZINC000008384228 569589317 /nfs/dbraw/zinc/58/93/17/569589317.db2.gz BSJFBYOIYNRPSA-QHCPKHFHSA-N 0 0 495.601 4.801 50 30 JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000008440550 569589982 /nfs/dbraw/zinc/58/99/82/569589982.db2.gz YHMWYAYVJPFJPP-FQEVSTJZSA-N 0 0 462.329 4.783 50 30 JJEARN CCOc1cc(/C=C2/C(C)=NN(c3ccc(C)cc3)C2=O)cc(Br)c1OCC#N ZINC000008443669 569590556 /nfs/dbraw/zinc/59/05/56/569590556.db2.gz JAGAQPHVJOPUOK-WQRHYEAKSA-N 0 0 454.324 4.865 50 30 JJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)c(Cl)cc2OC)S/C1=N\c1ccc(F)cc1 ZINC000008711593 569596044 /nfs/dbraw/zinc/59/60/44/569596044.db2.gz YNGRGDQHSVFXOG-IPQBESIJSA-N 0 0 477.945 4.643 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2cccc(Cl)c2C)c1C ZINC000032971820 569603909 /nfs/dbraw/zinc/60/39/09/569603909.db2.gz RZEWAGZZCIIHIV-UHFFFAOYSA-N 0 0 467.957 4.608 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cc(C)ccc2OC)c1C ZINC000032972194 569604129 /nfs/dbraw/zinc/60/41/29/569604129.db2.gz MDYFDBXMRLFHAP-UHFFFAOYSA-N 0 0 451.546 4.682 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Br)Nc2cccc(OC)c2)c1C ZINC000032972122 569604156 /nfs/dbraw/zinc/60/41/56/569604156.db2.gz OAOVSYOYOFQAIP-UHFFFAOYSA-N 0 0 484.398 4.689 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2)Nc2ccc(Br)cc2)c1C ZINC000032972165 569604178 /nfs/dbraw/zinc/60/41/78/569604178.db2.gz OMAABZWUTZQGML-UHFFFAOYSA-N 0 0 454.372 4.680 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cc(C)cc(C)c2)cc1OCC ZINC000032972533 569604353 /nfs/dbraw/zinc/60/43/53/569604353.db2.gz AWMKFIKZLWIACU-UHFFFAOYSA-N 0 0 477.609 4.849 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1Br)Nc1cccc(Cl)c1 ZINC000032972610 569604357 /nfs/dbraw/zinc/60/43/57/569604357.db2.gz OKTRCTSAWQMDRK-UHFFFAOYSA-N 0 0 474.790 4.851 50 30 JJEARN COc1cc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc(C(C)C)cc2)cc(OC)c1OC ZINC000032972715 569604449 /nfs/dbraw/zinc/60/44/49/569604449.db2.gz CLFFECOUYZNEFD-UHFFFAOYSA-N 0 0 493.608 4.584 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2ccccc2OC)c1C ZINC000032973319 569604834 /nfs/dbraw/zinc/60/48/34/569604834.db2.gz GEJZWSMCFOQXHD-UHFFFAOYSA-N 0 0 453.974 4.622 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccccc2OC)c1C ZINC000032973316 569604854 /nfs/dbraw/zinc/60/48/54/569604854.db2.gz RZSATBYXTDHGJF-UHFFFAOYSA-N 0 0 453.974 4.622 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2cc(C)ccc2OC)c1C ZINC000032973427 569604956 /nfs/dbraw/zinc/60/49/56/569604956.db2.gz HWXJAHNEXBKUGT-UHFFFAOYSA-N 0 0 468.001 4.931 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Cl)c1)Nc1cccc(Br)c1 ZINC000032973848 569605136 /nfs/dbraw/zinc/60/51/36/569605136.db2.gz XWROOAXLCZXHKK-UHFFFAOYSA-N 0 0 488.817 4.893 50 30 JJEARN CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(OC)cc3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000032984380 569607503 /nfs/dbraw/zinc/60/75/03/569607503.db2.gz LDWPVJXYHQDWMU-UHFFFAOYSA-N 0 0 481.501 4.661 50 30 JJEARN COc1ccc(C(=O)Nc2ccc(C(=O)C3=Cc4cc(OC)c(OC)cc4CCN3C)cc2)cc1 ZINC000062001618 569610192 /nfs/dbraw/zinc/61/01/92/569610192.db2.gz OCGYUPXMTQYFEG-UHFFFAOYSA-N 0 0 472.541 4.676 50 30 biogenic JJEARN Cc1cccc(C(=O)N2CCN(c3oc(-c4ccc(COc5ccccc5C)o4)nc3C#N)CC2)c1 ZINC000033011646 569617174 /nfs/dbraw/zinc/61/71/74/569617174.db2.gz DBINNQQLRNJEET-UHFFFAOYSA-N 0 0 482.540 4.965 50 30 JJEARN Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccs5)CC4)o3)o2)c1 ZINC000033011628 569617208 /nfs/dbraw/zinc/61/72/08/569617208.db2.gz IIBLQAGZHWEAGX-UHFFFAOYSA-N 0 0 474.542 4.718 50 30 JJEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2cc(Cl)ccc2OC)CC1 ZINC000064473656 569618043 /nfs/dbraw/zinc/61/80/43/569618043.db2.gz ACJIZOKUHIRHGQ-UHFFFAOYSA-N 0 0 450.926 4.632 50 30 JJEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cc(OC)c(OC)cc2OC)ccc1O ZINC000033026431 569621261 /nfs/dbraw/zinc/62/12/61/569621261.db2.gz CHFZWAJRZYEUTH-SGANQWHYSA-N 0 0 492.528 4.681 50 30 JJEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1 ZINC000064798839 569630866 /nfs/dbraw/zinc/63/08/66/569630866.db2.gz XAFKPMBJCSDJDU-SFHVURJKSA-N 0 0 457.960 4.720 50 30 JJEARN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc(OCC)c1O ZINC000033759028 569633807 /nfs/dbraw/zinc/63/38/07/569633807.db2.gz RMYPYKJXPRQDND-STZFKDTASA-N 0 0 482.558 4.593 50 30 JJEARN C[C@@H](NC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1)c1ccccc1 ZINC000064838260 569637036 /nfs/dbraw/zinc/63/70/36/569637036.db2.gz DZSJCXCLGHWVIS-MRXNPFEDSA-N 0 0 454.555 4.504 50 30 JJEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(C(=O)NC2CCCCCCC2)cc1 ZINC000064838247 569637061 /nfs/dbraw/zinc/63/70/61/569637061.db2.gz JTLCMDHWVLZZQE-UHFFFAOYSA-N 0 0 460.603 4.856 50 30 JJEARN Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc21 ZINC000034378173 569640127 /nfs/dbraw/zinc/64/01/27/569640127.db2.gz KMVCMGQJOUUGGP-YIXIQFHRSA-N 0 0 475.928 4.784 50 30 JJEARN CC(C)c1ccc(-n2c3ncn(Cc4cccc(C#N)c4)c3c(=O)n(CCc3ccccc3)c2=O)cc1 ZINC000034694274 569647192 /nfs/dbraw/zinc/64/71/92/569647192.db2.gz GAKYHKASAWVVPF-UHFFFAOYSA-N 0 0 489.579 4.635 50 30 JJEARN N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000065034353 569652748 /nfs/dbraw/zinc/65/27/48/569652748.db2.gz ZRAXHVMZOHXYBH-UHFFFAOYSA-N 0 0 458.415 4.999 50 30 JJEARN C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2)nc1 ZINC000065063592 569657006 /nfs/dbraw/zinc/65/70/06/569657006.db2.gz SODWXAHHKMECNZ-UHFFFAOYSA-N 0 0 451.548 4.516 50 30 JJEARN COc1ccc2c(c1)C(N1CCN(C(=O)c3cccc(C#N)c3)[C@H](C)C1)=Nc1ccccc1O2 ZINC000034813210 569662264 /nfs/dbraw/zinc/66/22/64/569662264.db2.gz LXPKDPQCINEGTQ-GOSISDBHSA-N 0 0 452.514 4.597 50 30 JJEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1oc2ccccc2c1COc1ccccc1 ZINC000035388223 569687047 /nfs/dbraw/zinc/68/70/47/569687047.db2.gz PMMDLOXVBQLELY-UHFFFAOYSA-N 0 0 489.553 4.735 50 30 JJEARN O=C(CSc1cccc2cccc(Cl)c21)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035392650 569687159 /nfs/dbraw/zinc/68/71/59/569687159.db2.gz CXMORSBTKFGCRY-UHFFFAOYSA-N 0 0 474.007 4.695 50 30 JJEARN Cc1ccc(OCc2nc(C#N)c(NC[C@H](c3ccc(Cl)cc3)N3CCOCC3)o2)c(C)c1 ZINC000035672062 569706383 /nfs/dbraw/zinc/70/63/83/569706383.db2.gz CYRVAXSHFPOWDF-JOCHJYFZSA-N 0 0 466.969 4.881 50 30 JJEARN CCC(CC)C(=O)Nc1cc(C(=O)C2=Cc3c(cc4c(c3OC)OCO4)CCN2C)ccc1C ZINC000079188644 569707083 /nfs/dbraw/zinc/70/70/83/569707083.db2.gz KOKALZWPGQPMPW-UHFFFAOYSA-N 0 0 464.562 4.819 50 30 biogenic JJEARN CC[C@@H](C)[C@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 ZINC000035724691 569708529 /nfs/dbraw/zinc/70/85/29/569708529.db2.gz NWVZKTOUESEUFU-ACJLOTCBSA-N 0 0 468.970 4.905 50 30 JJEARN CC[C@H](C)[C@@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 ZINC000035724697 569708564 /nfs/dbraw/zinc/70/85/64/569708564.db2.gz NWVZKTOUESEUFU-SCLBCKFNSA-N 0 0 468.970 4.905 50 30 JJEARN Cc1nc(SCC(=O)N2CCN([C@H](C#N)c3ccccc3)CC2)n(C2CCCCC2)c1C ZINC000084051824 569708813 /nfs/dbraw/zinc/70/88/13/569708813.db2.gz WPFDRNVMPKUOJF-HSZRJFAPSA-N 0 0 451.640 4.506 50 30 JJEARN C=CCOC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO)OCc1ccccc1 ZINC000085224662 569709688 /nfs/dbraw/zinc/70/96/88/569709688.db2.gz PBGRBWYIGUUVHW-NHKHRBQYSA-N 0 0 462.586 4.938 50 30 JJEARN COc1cc([C@H]2c3ccc4ccccc4c3Oc3nc(N)c(C#N)c(N)c32)cc(OC)c1OC ZINC000085409458 569710414 /nfs/dbraw/zinc/71/04/14/569710414.db2.gz PMCIMURLCYPWOS-FQEVSTJZSA-N 0 0 454.486 4.583 50 30 JJEARN COCCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C(=O)Nc1ccc(C#N)cc1 ZINC000035804945 569711386 /nfs/dbraw/zinc/71/13/86/569711386.db2.gz UTTXUSVNSXFGEF-UHFFFAOYSA-N 0 0 476.602 4.638 50 30 JJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000085892437 569716485 /nfs/dbraw/zinc/71/64/85/569716485.db2.gz XYBJDYDVMGCNIG-OAQYLSRUSA-N 0 0 480.362 4.623 50 30 JJEARN CCCc1nc2sc3c(c2c(N2CCN(C(=O)Nc4cccc(C#N)c4)CC2)n1)CC[C@@H](C)C3 ZINC000035867523 569717715 /nfs/dbraw/zinc/71/77/15/569717715.db2.gz RDYRZVBOFOPOLO-QGZVFWFLSA-N 0 0 474.634 4.994 50 30 JJEARN Cc1ccc2c(-c3cc4c(o3)c(C)ncc4CN3CCN(CCC#N)CC3)cc(=O)oc2c1C ZINC000095473329 569723867 /nfs/dbraw/zinc/72/38/67/569723867.db2.gz BCAGSVNHZBGUOU-UHFFFAOYSA-N 0 0 456.546 4.558 50 30 JJEARN COc1ccc(-c2nc(-c3nnc(C(F)(F)C(F)(F)C(F)(F)C(F)F)o3)c(N)o2)cc1 ZINC000095537794 569726169 /nfs/dbraw/zinc/72/61/69/569726169.db2.gz MWUQQIIUAGZWLE-UHFFFAOYSA-N 0 0 458.265 4.610 50 30 JJEARN Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)Nc3ccc(C#N)cc3)cc2)cc1 ZINC000095626458 569728337 /nfs/dbraw/zinc/72/83/37/569728337.db2.gz KEKUDACZJIUCEJ-UHFFFAOYSA-N 0 0 481.581 4.713 50 30 JJEARN COc1cc([C@@H]2[C@H](C(=O)OC(C)(C)C)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc(OC)c1OC ZINC000096594011 569742268 /nfs/dbraw/zinc/74/22/68/569742268.db2.gz SVYQXHKBINPSNA-VDKIKQQVSA-N 0 0 487.556 4.581 50 30 JJEARN CCCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(CC)cc2)n(C)c1=O ZINC000097954131 569747559 /nfs/dbraw/zinc/74/75/59/569747559.db2.gz QZCGPPQWKWQPCE-FQEVSTJZSA-N 0 0 465.642 4.998 50 30 JJEARN CCCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(C)c2)n(C)c1=O ZINC000097954155 569747580 /nfs/dbraw/zinc/74/75/80/569747580.db2.gz ZILIBDHPFOZXSN-FQEVSTJZSA-N 0 0 451.615 4.744 50 30 JJEARN CCCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(C)cc2)n(C)c1=O ZINC000097954443 569747708 /nfs/dbraw/zinc/74/77/08/569747708.db2.gz ZYDCSWUOGYPQOY-HXUWFJFHSA-N 0 0 451.615 4.744 50 30 JJEARN COc1ccc(CCNC=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1OC ZINC000100057910 569752135 /nfs/dbraw/zinc/75/21/35/569752135.db2.gz OGMYRHCLMRWJQJ-SVLFYUKMSA-N 0 0 476.480 4.508 50 30 JJEARN C/N=C1\S[C@@H](C(=O)Nc2ccccc2Cl)CC(=O)N1c1ccc(OC(F)(F)Cl)cc1 ZINC000100111506 569753087 /nfs/dbraw/zinc/75/30/87/569753087.db2.gz JGYPKORULUNXDP-LIDWSNAKSA-N 0 0 474.316 4.971 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cccc(O)c1 ZINC000100136692 569753584 /nfs/dbraw/zinc/75/35/84/569753584.db2.gz LTDVGVXTZVIMAZ-XDHUDOTRSA-N 0 0 467.949 4.597 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1cccc(OCC)c1)C(=O)c1ccccc1C ZINC000036042561 569753981 /nfs/dbraw/zinc/75/39/81/569753981.db2.gz MDWURLGNWJGFEY-UHFFFAOYSA-N 0 0 494.595 5.513 50 30 JJEARN CCCCCCCNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1 ZINC000100156972 569754222 /nfs/dbraw/zinc/75/42/22/569754222.db2.gz VTDBARGMHCZZRT-UHFFFAOYSA-N 0 0 452.595 4.835 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(F)c(Cl)c1)C(=O)C1CCCC1 ZINC000036049694 569756379 /nfs/dbraw/zinc/75/63/79/569756379.db2.gz IAMIEURDGODZQC-UHFFFAOYSA-N 0 0 480.971 5.475 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccc(OC)cc2)cn1-c1ccc(C)cc1)C(=O)c1cccs1 ZINC000036051186 569756391 /nfs/dbraw/zinc/75/63/91/569756391.db2.gz GCJVZTCFYYSQGI-UHFFFAOYSA-N 0 0 486.597 5.185 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccc(OC)cc2)cn1-c1ccc(F)cc1)C(=O)c1ccc(C)cc1 ZINC000036051947 569756600 /nfs/dbraw/zinc/75/66/00/569756600.db2.gz NBQXPXZTOXBZCX-UHFFFAOYSA-N 0 0 498.558 5.262 50 30 JJEARN COC(=O)/C=C1/S/C(=N/C(=O)c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1=O ZINC000100387355 569758578 /nfs/dbraw/zinc/75/85/78/569758578.db2.gz SDGLYCKTPKZBGI-MSDDKZNZSA-N 0 0 469.733 4.980 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc(O)c(OC)c(OC)c2)C1=O ZINC000036258520 569758929 /nfs/dbraw/zinc/75/89/29/569758929.db2.gz BIYKVZBULXRGSO-GZTJUZNOSA-N 0 0 461.923 4.606 50 30 JJEARN C#CCOC[C@@H](O)CN(Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316446 569763116 /nfs/dbraw/zinc/76/31/16/569763116.db2.gz PXTMMJFCURSIJX-DEOSSOPVSA-N 0 0 485.584 4.833 50 30 JJEARN O=C1[C@@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N1c1ccccc1 ZINC000100524696 569763534 /nfs/dbraw/zinc/76/35/34/569763534.db2.gz WIYJYLSEIMXMDN-ARGSHCIWSA-N 0 0 475.486 4.584 50 30 JJEARN COC(=O)COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000100671897 569766420 /nfs/dbraw/zinc/76/64/20/569766420.db2.gz VQXYQDHUFRAFKJ-UHFFFAOYSA-N 0 0 456.535 4.724 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O ZINC000100747825 569768662 /nfs/dbraw/zinc/76/86/62/569768662.db2.gz YZOLOBOFIHOMDO-OAQYLSRUSA-N 0 0 489.410 4.534 50 30 JJEARN CC(C)=N/N=c1\scc(-c2ccc(Cl)cc2)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000100841068 569772039 /nfs/dbraw/zinc/77/20/39/569772039.db2.gz JIMMSSMZQYNIGD-RWEWTDSWSA-N 0 0 451.983 4.954 50 30 JJEARN CSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2c(F)c(F)cc(F)c2F)o1 ZINC000036611368 569777449 /nfs/dbraw/zinc/77/74/49/569777449.db2.gz CFQNTWFKBYLJOD-KTZMUZOWSA-N 0 0 452.389 4.871 50 30 JJEARN CCCCOc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(CC)C2=O)cc1OC ZINC000100973600 569778325 /nfs/dbraw/zinc/77/83/25/569778325.db2.gz FLJBARNREAZJKE-YFGQCYJXSA-N 0 0 488.631 4.864 50 30 JJEARN CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(S(=O)(=O)NN)cc1 ZINC000101016119 569779484 /nfs/dbraw/zinc/77/94/84/569779484.db2.gz DHVGJRJORXPJEM-UHFFFAOYSA-N 0 0 475.721 4.598 50 30 JJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000101101288 569782861 /nfs/dbraw/zinc/78/28/61/569782861.db2.gz QLUCUNLTYUHSKA-JBCNATCCSA-N 0 0 463.331 4.774 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000101287387 569789530 /nfs/dbraw/zinc/78/95/30/569789530.db2.gz ZYIDGMHSRRZKRX-ZHHPLPSFSA-N 0 0 477.948 4.613 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000101294328 569790113 /nfs/dbraw/zinc/79/01/13/569790113.db2.gz JEFLSTJLACALOR-CZNAVJSXSA-N 0 0 483.520 4.645 50 30 JJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000101294209 569790117 /nfs/dbraw/zinc/79/01/17/569790117.db2.gz BREPUYJROJMVCA-IUOUCKIRSA-N 0 0 474.538 4.658 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000101313655 569792235 /nfs/dbraw/zinc/79/22/35/569792235.db2.gz DHCMYSOYSCKPFU-OTQMSCLFSA-N 0 0 471.509 4.790 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000101313651 569792257 /nfs/dbraw/zinc/79/22/57/569792257.db2.gz DHCMYSOYSCKPFU-NEMSTITPSA-N 0 0 471.509 4.790 50 30 JJEARN CCOc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)ccc1OC(F)F ZINC000101381618 569795372 /nfs/dbraw/zinc/79/53/72/569795372.db2.gz UYRKTOYPZORSFW-UHFFFAOYSA-N 0 0 479.483 4.891 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC(C)C)N2[C@@H]1c1ccccc1Cl ZINC000101389834 569795862 /nfs/dbraw/zinc/79/58/62/569795862.db2.gz XQRYHQBJAFDKNM-OAQYLSRUSA-N 0 0 459.999 4.806 50 30 JJEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2ccccc2)N(C(=O)C(C)C)CC3)o1 ZINC000037604948 569798628 /nfs/dbraw/zinc/79/86/28/569798628.db2.gz FUMXJQMTJPMDHO-AREMUKBSSA-N 0 0 458.558 4.905 50 30 JJEARN C=CCNC(=O)c1coc(COc2ccc3c(c2)[C@@H](c2ccc(C)cc2)N(C(=O)CC(C)C)CC3)n1 ZINC000037607438 569799061 /nfs/dbraw/zinc/79/90/61/569799061.db2.gz ZWGBOKRPXRAOLU-MUUNZHRXSA-N 0 0 487.600 4.998 50 30 JJEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2ccc(C)cc2)N(C(=O)C2CC2)CC3)o1 ZINC000037608522 569799122 /nfs/dbraw/zinc/79/91/22/569799122.db2.gz GLXRSEYGONZEOE-HHHXNRCGSA-N 0 0 470.569 4.967 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1c(F)cccc1Cl ZINC000101922414 569807889 /nfs/dbraw/zinc/80/78/89/569807889.db2.gz JXGOACCDDLZCBJ-OCKUYBSPSA-N 0 0 475.944 4.578 50 30 JJEARN C=CCn1c(SCC(=O)NC(=O)NC2CC2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc21 ZINC000039565831 569810945 /nfs/dbraw/zinc/81/09/45/569810945.db2.gz ZXGURKMYQLWYCF-UHFFFAOYSA-N 0 0 498.612 4.735 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2[C@H]1c1ccccc1Cl ZINC000102257883 569811529 /nfs/dbraw/zinc/81/15/29/569811529.db2.gz JAFDJHKUCQWBOK-NRFANRHFSA-N 0 0 457.983 4.657 50 30 JJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1 ZINC000040059562 569815241 /nfs/dbraw/zinc/81/52/41/569815241.db2.gz OMYJRJNJGPCALW-UHFFFAOYSA-N 0 0 484.482 4.995 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2[C@H]1c1ccccc1Cl ZINC000102748172 569820445 /nfs/dbraw/zinc/82/04/45/569820445.db2.gz LMAGASIANDTLPT-QHCPKHFHSA-N 0 0 495.004 4.746 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000102863147 569825206 /nfs/dbraw/zinc/82/52/06/569825206.db2.gz SUDWOICXUZMUTQ-SELCWUDQSA-N 0 0 464.743 4.561 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccco3)N2[C@@H]1c1cccc(C)c1 ZINC000102916494 569826755 /nfs/dbraw/zinc/82/67/55/569826755.db2.gz PLGOTOCGLYFQRH-HSZRJFAPSA-N 0 0 463.559 4.599 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000102927654 569826943 /nfs/dbraw/zinc/82/69/43/569826943.db2.gz WPMSJTJNVJOYBV-IUKMQXEJSA-N 0 0 489.572 4.501 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 ZINC000102928258 569827134 /nfs/dbraw/zinc/82/71/34/569827134.db2.gz DKMVSFRSRWIUGV-ONDFOOFZSA-N 0 0 479.573 4.503 50 30 JJEARN Cc1ccc(C)c(N=C2C=C(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3C2=O)c1 ZINC000102928916 569827375 /nfs/dbraw/zinc/82/73/75/569827375.db2.gz AYXCEAOLQIAYIM-ROMGYVFFSA-N 0 0 461.499 4.582 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1Cl ZINC000102929814 569827926 /nfs/dbraw/zinc/82/79/26/569827926.db2.gz DMMQPWPEHTZURQ-HOGKFDNTSA-N 0 0 483.927 4.586 50 30 JJEARN COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)c1 ZINC000102946832 569829709 /nfs/dbraw/zinc/82/97/09/569829709.db2.gz HCARGNZBFXLZHW-BUHFOSPRSA-N 0 0 450.516 4.507 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c(C)c1 ZINC000103129441 569833127 /nfs/dbraw/zinc/83/31/27/569833127.db2.gz JLOHTDKXYYBMLN-NXLSWJSLSA-N 0 0 457.530 4.586 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)c(OCC)c2)cc1C ZINC000103143724 569833363 /nfs/dbraw/zinc/83/33/63/569833363.db2.gz GNDCYJZSQZXHDB-NPJIAGGLSA-N 0 0 497.588 4.736 50 30 JJEARN Cc1cccc(NC(=O)C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2c[nH]c3ccccc23)c1 ZINC000103617975 569836677 /nfs/dbraw/zinc/83/66/77/569836677.db2.gz NIYCUNWIXLDQOA-HPNDGRJYSA-N 0 0 458.434 4.748 50 30 JJEARN CCN1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 ZINC000103709383 569837217 /nfs/dbraw/zinc/83/72/17/569837217.db2.gz ONJNWEFFNSZXOW-LFHKVXRISA-N 0 0 485.812 4.784 50 30 JJEARN CCOC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccc(C)cc3C)c3ccccc3C2=O)cc1 ZINC000103746601 569837660 /nfs/dbraw/zinc/83/76/60/569837660.db2.gz VPTAFVUSAGVWGC-BYNJWEBRSA-N 0 0 488.565 4.850 50 30 JJEARN 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ZINC000008764616 518610730 /nfs/dbraw/zinc/61/07/30/518610730.db2.gz JSMWPMUQHGKFJL-UHFFFAOYSA-N 0 0 467.518 4.572 50 30 biogenic JJEARN C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3ccc(CN4CCOCC4)cc3)c(C)c2cc1Cl ZINC000020623987 518611573 /nfs/dbraw/zinc/61/15/73/518611573.db2.gz XKANNUFBWVOKIA-UHFFFAOYSA-N 0 0 496.991 4.723 50 30 JJEARN C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)oc2c1 ZINC000009410948 518615706 /nfs/dbraw/zinc/61/57/06/518615706.db2.gz ZZLRVJAQRJZPEF-UHFFFAOYSA-N 0 0 466.965 4.601 50 30 JJEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)C[C@@H](C(C)C)OC3 ZINC000001131997 518626300 /nfs/dbraw/zinc/62/63/00/518626300.db2.gz STTAQOAAFSSLQN-KRWDZBQOSA-N 0 0 452.605 4.860 50 30 JJEARN C=C(C)CSc1nnc(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)s1 ZINC000012760899 518626689 /nfs/dbraw/zinc/62/66/89/518626689.db2.gz FLBVONFQFKYVTF-OAHLLOKOSA-N 0 0 498.721 4.500 50 30 JJEARN C=CCCC(=O)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2O[C@@H]2CCOC2)C1 ZINC000011975851 518693800 /nfs/dbraw/zinc/69/38/00/518693800.db2.gz DIIZXVOXGHIRMM-LJQANCHMSA-N 0 0 450.560 4.818 50 30 JJEARN C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)o1)C(=O)c1ccccc1C ZINC000035809050 518743762 /nfs/dbraw/zinc/74/37/62/518743762.db2.gz VFPQZFUMCAVICL-UHFFFAOYSA-N 0 0 490.600 4.813 50 30 JJEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 ZINC000035765566 518744246 /nfs/dbraw/zinc/74/42/46/518744246.db2.gz FMDRUTVUHWUCNT-UHFFFAOYSA-N 0 0 452.501 4.652 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)c1cccc(OC)c1 ZINC000036120266 518749507 /nfs/dbraw/zinc/74/95/07/518749507.db2.gz TVKJAQKVNXUKOR-VWLOTQADSA-N 0 0 490.625 4.898 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)Cc1ccccc1 ZINC000036309008 518750552 /nfs/dbraw/zinc/75/05/52/518750552.db2.gz OIZHXNLGSUXXDG-SQHAQQRYSA-N 0 0 490.669 4.653 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C(=O)c1ccccc1 ZINC000036117510 518751001 /nfs/dbraw/zinc/75/10/01/518751001.db2.gz WXJRLCFNMOICHW-DEOSSOPVSA-N 0 0 476.598 4.590 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)c1cccc(OC)c1 ZINC000036120265 518752528 /nfs/dbraw/zinc/75/25/28/518752528.db2.gz TVKJAQKVNXUKOR-RUZDIDTESA-N 0 0 490.625 4.898 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(=O)c1cccc(OC)c1 ZINC000036119754 518752881 /nfs/dbraw/zinc/75/28/81/518752881.db2.gz AVDAJADPJSOATQ-DEOSSOPVSA-N 0 0 476.598 4.590 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)Cc1ccccc1 ZINC000036121282 518754233 /nfs/dbraw/zinc/75/42/33/518754233.db2.gz OZSQXJUTACXXQV-XMMPIXPASA-N 0 0 478.589 4.649 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(=O)c1ccccc1 ZINC000036122146 518756093 /nfs/dbraw/zinc/75/60/93/518756093.db2.gz LMMHQRUPBRFLKD-HSZRJFAPSA-N 0 0 460.599 4.890 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccc(OC)cc2)cn1-c1ccc(F)cc1)C(=O)c1ccco1 ZINC000036051940 518759122 /nfs/dbraw/zinc/75/91/22/518759122.db2.gz AYFGDLUMBPORON-UHFFFAOYSA-N 0 0 474.492 4.547 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccc(Cl)cc2)cn1-c1cccc(OC)c1)C(=O)CC ZINC000036052531 518759355 /nfs/dbraw/zinc/75/93/55/518759355.db2.gz DUJVAWGQBIRDPN-UHFFFAOYSA-N 0 0 452.942 4.564 50 30 JJEARN CC(C)(C)Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000095537679 518774927 /nfs/dbraw/zinc/77/49/27/518774927.db2.gz BTFYLHNQCIDRAU-UHFFFAOYSA-N 0 0 484.241 4.826 50 30 JJEARN C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nc2ccccc2c2nc(C)nn21 ZINC000021601705 518776265 /nfs/dbraw/zinc/77/62/65/518776265.db2.gz FRXLVRMWVMORJP-UHFFFAOYSA-N 0 0 488.436 4.717 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(C)c2ccccc2)c1 ZINC000003465475 518817174 /nfs/dbraw/zinc/81/71/74/518817174.db2.gz DMNBIPWHBGPFEH-UHFFFAOYSA-N 0 0 498.988 4.541 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccccc2OC)c1 ZINC000009244597 518817211 /nfs/dbraw/zinc/81/72/11/518817211.db2.gz CKAAWHRXKSVRSZ-UHFFFAOYSA-N 0 0 499.972 4.770 50 30 JJEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccc(OC)c(OC)c2)c1 ZINC000009584951 518820134 /nfs/dbraw/zinc/82/01/34/518820134.db2.gz NIWAACDDAZWLKG-UHFFFAOYSA-N 0 0 486.977 4.991 50 30 JJEARN C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(OC)cc3)c(OC)c2)SC1=S ZINC000015800660 518826899 /nfs/dbraw/zinc/82/68/99/518826899.db2.gz XGXCLDJEXWTLPH-QNGOZBTKSA-N 0 0 457.573 4.549 50 30 JJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(F)cc1 ZINC000009846295 518845449 /nfs/dbraw/zinc/84/54/49/518845449.db2.gz QCULWFUIOKFHHZ-DJUDNFEDSA-N 0 0 462.344 4.735 50 30 JJEARN C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O ZINC000001132487 518852424 /nfs/dbraw/zinc/85/24/24/518852424.db2.gz NNSGMHAAFKZDJO-UHFFFAOYSA-N 0 0 478.957 4.512 50 30 JJEARN C=CCN1c2ccccc2[C@]2(OCc3ccccc3N2C(=O)/C=C/c2ccc(OC)c(OC)c2)C1=O ZINC000010157833 518879477 /nfs/dbraw/zinc/87/94/77/518879477.db2.gz MFFRFQDYHCXTGB-ZRZXULPWSA-N 0 0 482.536 4.666 50 30 JJEARN C=CCNC(=S)N/N=C/c1cc(Cl)ccc1OCCOc1ccc(CC=C)cc1OC ZINC000013893270 518948956 /nfs/dbraw/zinc/94/89/56/518948956.db2.gz JMUVIYJEKMOIPS-WGOQTCKBSA-N 0 0 459.999 4.519 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(OC)cc2)nc1C ZINC000003643598 518978433 /nfs/dbraw/zinc/97/84/33/518978433.db2.gz AEGATQAQBWVQTA-HXUWFJFHSA-N 0 0 488.521 4.659 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)nc1C ZINC000006144034 518978625 /nfs/dbraw/zinc/97/86/25/518978625.db2.gz ZRSIVURRZVJPPD-IBGZPJMESA-N 0 0 460.511 4.577 50 30 JJEARN C=CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl ZINC000036303513 518990834 /nfs/dbraw/zinc/99/08/34/518990834.db2.gz OTIFLSTZFRRLOG-JOCHJYFZSA-N 0 0 486.012 4.638 50 30 JJEARN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br ZINC000009311543 519013825 /nfs/dbraw/zinc/01/38/25/519013825.db2.gz MRIVCDUNFFSPMF-XDHOZWIPSA-N 0 0 487.375 4.997 50 30 JJEARN CC(C)(C)c1ccc(C(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1 ZINC000021704394 519015377 /nfs/dbraw/zinc/01/53/77/519015377.db2.gz MLXNXXHUNPCTSB-UHFFFAOYSA-N 0 0 463.607 4.549 50 30 JJEARN C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(OCCCCC)cc4)nn3c2=O)cc1OC ZINC000033168265 519016825 /nfs/dbraw/zinc/01/68/25/519016825.db2.gz MZQLQFKWBOZAAE-HAVVHWLPSA-N 0 0 477.586 4.508 50 30 JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000016732451 519022641 /nfs/dbraw/zinc/02/26/41/519022641.db2.gz IQXGNPNFNUZMQX-RBBKRZOGSA-N 0 0 498.373 4.771 50 30 JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(CC)cc2)cc1 ZINC000016730567 519023377 /nfs/dbraw/zinc/02/33/77/519023377.db2.gz GXZMTSYBBXAQSP-VWLOTQADSA-N 0 0 454.526 4.987 50 30 JJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2C)cc1OC ZINC000011915273 519043493 /nfs/dbraw/zinc/04/34/93/519043493.db2.gz BJADAXISTPOYLT-HSZRJFAPSA-N 0 0 451.519 4.503 50 30 JJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccc(OC)cc3s2)cc1OC ZINC000033088185 519045486 /nfs/dbraw/zinc/04/54/86/519045486.db2.gz WYUDMRGHCTUVNZ-INIZCTEOSA-N 0 0 462.531 4.538 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009008823 519061873 /nfs/dbraw/zinc/06/18/73/519061873.db2.gz MFMFXHZSXYZIHU-VWLOTQADSA-N 0 0 470.525 4.824 50 30 JJEARN C=CCOc1cccc2c1cc(C(=O)N1CCC[C@@H](C(=O)OCC)C1)n2Cc1ccc(C)cc1 ZINC000035927705 519064581 /nfs/dbraw/zinc/06/45/81/519064581.db2.gz YPCKFBAIDWSWGL-JOCHJYFZSA-N 0 0 460.574 4.978 50 30 JJEARN C=CCOc1ccccc1[C@@H]1NC(=S)N(c2ccccc2)C(C)=C1C(=O)Nc1cc(C)on1 ZINC000010353200 519074178 /nfs/dbraw/zinc/07/41/78/519074178.db2.gz KYQNRZRYMVOHRV-QHCPKHFHSA-N 0 0 460.559 4.896 50 30 JJEARN C=CCSc1nnc(-c2ccccc2NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)o1 ZINC000009764077 519083310 /nfs/dbraw/zinc/08/33/10/519083310.db2.gz BTDOMKWNCMNMJF-UHFFFAOYSA-N 0 0 498.630 4.750 50 30 JJEARN C=CCc1cc(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc(OC)c1OC ZINC000009891956 519126730 /nfs/dbraw/zinc/12/67/30/519126730.db2.gz PTPADPIDMRMLRF-NHDPSOOVSA-N 0 0 498.670 4.881 50 30 JJEARN C=CCc1ccccc1OCCOc1ccccc1/C=c1\sc2nc3ccccc3n2c1=O ZINC000009334115 519145244 /nfs/dbraw/zinc/14/52/44/519145244.db2.gz DRXGNESHNDFPFB-BWAHOGKJSA-N 0 0 454.551 4.643 50 30 JJEARN C=CCn1c(=O)c2sc(N3CCCCC3)nc2nc1SCC(=O)Nc1ccc(Cl)cc1F ZINC000065320180 519163771 /nfs/dbraw/zinc/16/37/71/519163771.db2.gz XMZHEPKNOQXUCG-UHFFFAOYSA-N 0 0 494.017 4.553 50 30 JJEARN C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000009302470 519176645 /nfs/dbraw/zinc/17/66/45/519176645.db2.gz QJBQLPHAOFMCRK-UHFFFAOYSA-N 0 0 481.578 4.595 50 30 JJEARN C=CCn1c(CN(C)Cc2coc3ccccc3c2=O)nnc1SCc1cccc(F)c1 ZINC000014986802 519179367 /nfs/dbraw/zinc/17/93/67/519179367.db2.gz WRNRKQFGFYBCKB-UHFFFAOYSA-N 0 0 450.539 4.634 50 30 JJEARN C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)NCCc1ccccc1 ZINC000012383055 519183117 /nfs/dbraw/zinc/18/31/17/519183117.db2.gz PYMCDKYBSXOASL-UHFFFAOYSA-N 0 0 450.608 4.618 50 30 JJEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)c1cc(C)n(CCOC)c1C ZINC000009539958 519185484 /nfs/dbraw/zinc/18/54/84/519185484.db2.gz RYDIMRNECVBQIG-UHFFFAOYSA-N 0 0 468.623 4.645 50 30 JJEARN C=CCn1c(CSCc2ccccc2F)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000016447914 519191024 /nfs/dbraw/zinc/19/10/24/519191024.db2.gz XKGJOKTYHHJCGV-UHFFFAOYSA-N 0 0 486.594 4.554 50 30 JJEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1ccc(Br)s1 ZINC000003412728 519191031 /nfs/dbraw/zinc/19/10/31/519191031.db2.gz KDHPFPJPXNBHQA-UHFFFAOYSA-N 0 0 468.373 4.981 50 30 JJEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ncc(Cc2ccc(F)cc2)s1 ZINC000011990929 519191739 /nfs/dbraw/zinc/19/17/39/519191739.db2.gz NWRSZJQCILQTES-UHFFFAOYSA-N 0 0 479.606 4.972 50 30 JJEARN C=CCn1c(SCC(=O)N(C)Cc2ccc(Br)cc2)nc2sc(C)c(C)c2c1=O ZINC000011148708 519200143 /nfs/dbraw/zinc/20/01/43/519200143.db2.gz QZXVDKZTLKXQIL-UHFFFAOYSA-N 0 0 492.464 4.774 50 30 JJEARN C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc21 ZINC000009516514 519203147 /nfs/dbraw/zinc/20/31/47/519203147.db2.gz IZFGFCMSDVPCAB-UHFFFAOYSA-N 0 0 485.613 4.606 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2cc(Cl)ccc2c1=O ZINC000009353608 519212649 /nfs/dbraw/zinc/21/26/49/519212649.db2.gz CREVKTUQSWIJDI-UHFFFAOYSA-N 0 0 450.347 4.629 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nnc1-c1ccc(OC)cc1 ZINC000009721729 519217254 /nfs/dbraw/zinc/21/72/54/519217254.db2.gz XARJQUOWWRZWLI-UHFFFAOYSA-N 0 0 463.607 4.861 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2scc(-c3ccco3)c2c1=O ZINC000009125751 519219226 /nfs/dbraw/zinc/21/92/26/519219226.db2.gz FPJVDFYHVAOPMV-UHFFFAOYSA-N 0 0 453.545 4.643 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](CC(C)C)NC(=O)c1cccs1 ZINC000012382173 519223542 /nfs/dbraw/zinc/22/35/42/519223542.db2.gz RYTVZUOIOOORRA-GOSISDBHSA-N 0 0 469.636 4.774 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)nnc1-c1ccccc1O ZINC000002858064 519224003 /nfs/dbraw/zinc/22/40/03/519224003.db2.gz XTPOUCHAQJXCDM-UHFFFAOYSA-N 0 0 470.554 4.799 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccc(C)cc1 ZINC000032579373 519226989 /nfs/dbraw/zinc/22/69/89/519226989.db2.gz VBWREZKQFFRSMK-UHFFFAOYSA-N 0 0 451.577 4.789 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccccc1F ZINC000009302477 519227782 /nfs/dbraw/zinc/22/77/82/519227782.db2.gz RCGZHTYPYVGVJX-UHFFFAOYSA-N 0 0 455.540 4.619 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)nnc1-c1ccncc1 ZINC000009795908 519229649 /nfs/dbraw/zinc/22/96/49/519229649.db2.gz KTXRHOQAYJPJPU-UHFFFAOYSA-N 0 0 487.585 4.695 50 30 JJEARN C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000009833676 519230582 /nfs/dbraw/zinc/23/05/82/519230582.db2.gz SUPCMQHWWQXBCA-UHFFFAOYSA-N 0 0 459.325 4.777 50 30 JJEARN C=CCn1c(SCC(=O)c2ccc(Br)s2)nnc1[C@@H]1COc2ccccc2O1 ZINC000009462378 519232170 /nfs/dbraw/zinc/23/21/70/519232170.db2.gz ZETVHUGNPXGSKG-HNNXBMFYSA-N 0 0 478.393 4.776 50 30 JJEARN C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2sc3c(c2c1=O)CCCC3 ZINC000000827379 519232225 /nfs/dbraw/zinc/23/22/25/519232225.db2.gz QQBDUJZJDXEIKA-UHFFFAOYSA-N 0 0 456.589 4.515 50 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CC(=O)C1=C(c2ccc(Br)cc2)N(C(C)=O)n2c(nnc2-c2ccc(C)cc2)S1 ZINC000009712841 519369845 /nfs/dbraw/zinc/36/98/45/519369845.db2.gz XIQJDGPZBRBKHU-UHFFFAOYSA-N 0 0 469.364 4.564 50 30 JJEARN CC(=O)C1=C(OC(=O)c2ccccc2Cl)c2ccccc2S(=O)(=O)N1Cc1ccccc1 ZINC000020893932 519370617 /nfs/dbraw/zinc/37/06/17/519370617.db2.gz ZYBUMTLWKGPCCC-UHFFFAOYSA-N 0 0 467.930 4.659 50 30 JJEARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000009158380 519370699 /nfs/dbraw/zinc/37/06/99/519370699.db2.gz ZVOKBFIVSOWUTR-OAQYLSRUSA-N 0 0 454.533 4.736 50 30 JJEARN CC(C)CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 ZINC000021356264 519733354 /nfs/dbraw/zinc/73/33/54/519733354.db2.gz UHIZGCGSXUQPEG-SANMLTNESA-N 0 0 463.578 4.975 50 30 JJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009244193 519778505 /nfs/dbraw/zinc/77/85/05/519778505.db2.gz AMFRQXWVYOVOQD-QHCPKHFHSA-N 0 0 473.485 4.556 50 30 JJEARN 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30 JJEARN CCCCn1c(SCC(=O)N(CCC#N)c2ccc(OCC)cc2)nnc1[C@H](CC)N(C)C ZINC000022422770 521369759 /nfs/dbraw/zinc/36/97/59/521369759.db2.gz PLRVQJYRGYFDIY-NRFANRHFSA-N 0 0 472.659 4.529 50 30 JJEARN CCOC(=O)c1c(C)nc(SCC(=O)Nc2cccs2)c(C#N)c1-c1scnc1C ZINC000002729541 521400166 /nfs/dbraw/zinc/40/01/66/521400166.db2.gz PIVFYCVYNNLGKQ-UHFFFAOYSA-N 0 0 458.590 4.663 50 30 JJEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000015837064 521424294 /nfs/dbraw/zinc/42/42/94/521424294.db2.gz BDAXWNHGIAPYRL-GKVSMKOHSA-N 0 0 470.525 4.582 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009014881 521480933 /nfs/dbraw/zinc/48/09/33/521480933.db2.gz GUSIFIORZZVTKM-JOCHJYFZSA-N 0 0 472.453 4.554 50 30 JJEARN CCOc1ccccc1NC=C1C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O ZINC000020575832 521513863 /nfs/dbraw/zinc/51/38/63/521513863.db2.gz QXNNUEFCFMWCOI-MOSHPQCFSA-N 0 0 458.536 4.772 50 30 JJEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000009763356 521522633 /nfs/dbraw/zinc/52/26/33/521522633.db2.gz PESRAOJLJOFCKY-YIGGXCJMSA-N 0 0 483.924 4.843 50 30 JJEARN CCN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000012412088 521523120 /nfs/dbraw/zinc/52/31/20/521523120.db2.gz ALKALVYUDHBSNA-PHFYZZCHSA-N 0 0 453.898 4.835 50 30 JJEARN CCOc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn21 ZINC000020849733 521590387 /nfs/dbraw/zinc/59/03/87/521590387.db2.gz NIVQWIPNIGCPIT-QFIPXVFZSA-N 0 0 477.546 4.899 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccccc2)nc1C ZINC000006195087 521612163 /nfs/dbraw/zinc/61/21/63/521612163.db2.gz AQLGXKSULZXDBT-FQEVSTJZSA-N 0 0 492.553 4.728 50 30 JJEARN COc1cc(-c2nc3n(n2)[C@H](c2ccccc2)C2C(=O)CC(C)(C)CC2=N3)cc(OC)c1OC ZINC000009731803 521905520 /nfs/dbraw/zinc/90/55/20/521905520.db2.gz WCLCHRNQELXJRF-JOCHJYFZSA-N 0 0 460.534 4.629 50 30 JJEARN COC(=O)c1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)cc1 ZINC000009483878 521936036 /nfs/dbraw/zinc/93/60/36/521936036.db2.gz HMXJFJIPLIYODK-MTJSOVHGSA-N 0 0 470.886 4.511 50 30 JJEARN COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCC#N ZINC000009562765 521936392 /nfs/dbraw/zinc/93/63/92/521936392.db2.gz FYOADRFIBGRLGR-GBVBUYCNSA-N 0 0 482.842 4.853 50 30 JJEARN COc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000009882999 521941676 /nfs/dbraw/zinc/94/16/76/521941676.db2.gz VXYMAPLFXWLXOA-BJMVGYQFSA-N 0 0 459.498 4.688 50 30 JJEARN COc1cc(/C=C2\CCC/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC ZINC000017293287 521961510 /nfs/dbraw/zinc/96/15/10/521961510.db2.gz OXIWSGTZUCVQPH-OMYAATJGSA-N 0 0 454.519 4.958 50 30 JJEARN COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000012419277 521967981 /nfs/dbraw/zinc/96/79/81/521967981.db2.gz ULDYZOJIWKNVMH-XKZIYDEJSA-N 0 0 495.507 4.883 50 30 JJEARN COC(=O)c1ccc(COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)c3ccccc3)cc2OC)cc1 ZINC000009441466 522045619 /nfs/dbraw/zinc/04/56/19/522045619.db2.gz UEPMOAUUHXGPPZ-VWLOTQADSA-N 0 0 486.524 4.572 50 30 JJEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009463391 522161771 /nfs/dbraw/zinc/16/17/71/522161771.db2.gz VYPADPPNPHZBAD-HFJWLAOPSA-N 0 0 497.547 4.618 50 30 JJEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009312143 522162069 /nfs/dbraw/zinc/16/20/69/522162069.db2.gz JZVNTGDFVFPEML-CRICUBBOSA-N 0 0 483.520 4.575 50 30 JJEARN COC(=O)c1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1 ZINC000001155673 522170852 /nfs/dbraw/zinc/17/08/52/522170852.db2.gz OKYLQZPUNLMOLR-FNZWTVRRSA-N 0 0 489.568 4.795 50 30 JJEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009312141 522172680 /nfs/dbraw/zinc/17/26/80/522172680.db2.gz JZVNTGDFVFPEML-NSYGIPOTSA-N 0 0 483.520 4.575 50 30 JJEARN COc1cc(C2=C/C(=C3/N=C(c4ccccc4)OC3=O)c3ccccc3O2)ccc1OCC#N ZINC000009129546 522309466 /nfs/dbraw/zinc/30/94/66/522309466.db2.gz UESRVDNFWYBKMR-QQTULTPQSA-N 0 0 450.450 4.746 50 30 JJEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(Br)cc1 ZINC000009539893 522312085 /nfs/dbraw/zinc/31/20/85/522312085.db2.gz MYRXOTIFPICDBC-UHFFFAOYSA-N 0 0 492.325 4.938 50 30 JJEARN COC(=O)c1sccc1NN=C1C(=O)N(Cc2ccc(C)cc2)c2ccc(Br)cc21 ZINC000020615746 522442797 /nfs/dbraw/zinc/44/27/97/522442797.db2.gz UXQZVQYJISGZSS-PLRJNAJWSA-N 0 0 484.375 4.969 50 30 JJEARN COc1cc(Cl)c(C)cc1-n1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2ccccc2c1=O ZINC000003412824 522508087 /nfs/dbraw/zinc/50/80/87/522508087.db2.gz PMAUYVXERLGLRU-XMMPIXPASA-N 0 0 485.009 4.503 50 30 JJEARN COc1cc(Cl)cc(CN=Nc2nc(Nc3ccc(C)cc3)nc(-n3nc(C)cc3C)n2)c1O ZINC000022715474 522532637 /nfs/dbraw/zinc/53/26/37/522532637.db2.gz ANFDXHCBJGGYLM-BRJLIKDPSA-N 0 0 478.944 4.540 50 30 JJEARN CN(CCC#N)C(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O ZINC000020735801 522671791 /nfs/dbraw/zinc/67/17/91/522671791.db2.gz URWLKRVWMIHUFG-MGBGTMOVSA-N 0 0 477.973 4.653 50 30 JJEARN CO/N=C(\c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F)C1=NOCCO1 ZINC000013831529 522736192 /nfs/dbraw/zinc/73/61/92/522736192.db2.gz UFEODZBUAFNAEU-NLRVBDNBSA-N 0 0 458.833 4.565 50 30 in-vitro JJEARN COC(=O)/C(=N\Nc1ccccc1OC)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000002203463 522738975 /nfs/dbraw/zinc/73/89/75/522738975.db2.gz DJZAMTPLXYEQBE-HPNDGRJYSA-N 0 0 459.531 4.634 50 30 JJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2C[N@H+](C)Cc2ccccc2)C1=O ZINC000020611270 522816869 /nfs/dbraw/zinc/81/68/69/522816869.db2.gz RVQIPLKPEUBFFD-MXAYSNPKSA-N 0 0 461.514 4.666 50 30 biogenic JJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2C[C@H](C)C[C@@H](C)C2)C1=O ZINC000020649482 522818775 /nfs/dbraw/zinc/81/87/75/522818775.db2.gz IRLHZHXSGBQTOF-YPTXFGQRSA-N 0 0 453.535 4.512 50 30 biogenic JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1Br ZINC000001202207 522880281 /nfs/dbraw/zinc/88/02/81/522880281.db2.gz QLSWEQYHXPYDSJ-AOMKIAJQSA-N 0 0 452.348 4.984 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000001203961 522881158 /nfs/dbraw/zinc/88/11/58/522881158.db2.gz AJMYLLGMPXRREN-UPCLLVRISA-N 0 0 467.949 4.892 50 30 JJEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 ZINC000001386756 522897815 /nfs/dbraw/zinc/89/78/15/522897815.db2.gz COVIEYRRXPUUBC-HBMCJLEFSA-N 0 0 498.457 4.703 50 30 JJEARN COc1cc([C@@H]2C(C(=O)Nc3c(F)cccc3F)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000000689599 522914291 /nfs/dbraw/zinc/91/42/91/522914291.db2.gz BKMFBCLGQKLDSM-JOCHJYFZSA-N 0 0 484.499 4.597 50 30 JJEARN COc1cc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)cc(OC)c1OC ZINC000012409824 522930820 /nfs/dbraw/zinc/93/08/20/522930820.db2.gz DEKWPOHLNHIAFT-ZSEKCTLFSA-N 0 0 482.924 4.728 50 30 JJEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O ZINC000001456559 522954331 /nfs/dbraw/zinc/95/43/31/522954331.db2.gz KGCPYAORQSQENU-MWTRTKDXSA-N 0 0 453.560 4.776 50 30 JJEARN COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC ZINC000018116264 522956947 /nfs/dbraw/zinc/95/69/47/522956947.db2.gz PEMIHEQZQFRLGY-DEOSSOPVSA-N 0 0 450.535 4.875 50 30 biogenic JJEARN COc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Cl)cc1O ZINC000001119572 522962776 /nfs/dbraw/zinc/96/27/76/522962776.db2.gz IBXUNPQOIUITNC-JOCHJYFZSA-N 0 0 450.947 4.867 50 30 JJEARN COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1sc3c(c1C#N)CCC3)CC2 ZINC000035413517 523051882 /nfs/dbraw/zinc/05/18/82/523051882.db2.gz BYECEPOKOFYBDE-XMMPIXPASA-N 0 0 479.627 4.773 50 30 JJEARN COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)NC3(C#N)CCCCC3)c3ccccc3n2)cc1 ZINC000011397972 523104119 /nfs/dbraw/zinc/10/41/19/523104119.db2.gz VLWVJLBCNZLLFX-SFHVURJKSA-N 0 0 457.530 4.798 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000009272363 523280955 /nfs/dbraw/zinc/28/09/55/523280955.db2.gz VNDMCSKGDHUXFB-XMMPIXPASA-N 0 0 451.563 4.953 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccnc1 ZINC000009507368 523282794 /nfs/dbraw/zinc/28/27/94/523282794.db2.gz HIGUGKIZLICXFD-RUZDIDTESA-N 0 0 472.541 4.584 50 30 JJEARN COc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(OC)c1OC ZINC000004118234 523402157 /nfs/dbraw/zinc/40/21/57/523402157.db2.gz CRBRHTJZNLRYSE-RIYZIHGNSA-N 0 0 463.442 4.736 50 30 JJEARN COc1ccc(/C=N/N=C2\NC(=O)C(Cc3cc(C(F)(F)F)ccc3Cl)S2)cc1OC ZINC000012124974 523442209 /nfs/dbraw/zinc/44/22/09/523442209.db2.gz RJTRDYPIJUYMHG-JCKPISHISA-N 0 0 471.888 4.540 50 30 JJEARN CCn1cc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cn1 ZINC000022579456 523464550 /nfs/dbraw/zinc/46/45/50/523464550.db2.gz YFNFAEQBJDPYJD-FQRUVTKNSA-N 0 0 467.573 4.607 50 30 JJEARN COc1ccc(Br)cc1/C=C1\Oc2c(ccc3c2CN(Cc2ccccn2)CO3)C1=O ZINC000009422580 523489173 /nfs/dbraw/zinc/48/91/73/523489173.db2.gz SNXNEDZVLZEZQT-JJFYIABZSA-N 0 0 479.330 4.821 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1F ZINC000016805196 523563454 /nfs/dbraw/zinc/56/34/54/523563454.db2.gz YCJBWHSZYJQQMF-NRFANRHFSA-N 0 0 497.320 4.770 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1OC ZINC000009236498 523563553 /nfs/dbraw/zinc/56/35/53/523563553.db2.gz IOBUMLOOCQCMNP-QFIPXVFZSA-N 0 0 464.905 4.531 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc(Cl)cc2C)c1C ZINC000032971615 523639255 /nfs/dbraw/zinc/63/92/55/523639255.db2.gz YHHJQZBDKVLVOO-UHFFFAOYSA-N 0 0 467.017 4.946 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Br)Nc2ccccc2)c1C ZINC000032972116 523639618 /nfs/dbraw/zinc/63/96/18/523639618.db2.gz KSNKVAOAJSVPSS-UHFFFAOYSA-N 0 0 454.372 4.680 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2F)Nc2cc(Cl)ccc2OC)c1C ZINC000032971796 523641267 /nfs/dbraw/zinc/64/12/67/523641267.db2.gz OIEQPQIKDIECCY-UHFFFAOYSA-N 0 0 457.937 4.719 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccc(C(C)C)cc2)c1C ZINC000032971944 523641279 /nfs/dbraw/zinc/64/12/79/523641279.db2.gz AECWWUYTRDADFW-UHFFFAOYSA-N 0 0 474.609 5.000 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(Cl)cc1 ZINC000020569591 523667360 /nfs/dbraw/zinc/66/73/60/523667360.db2.gz OPWQPYNFLDJXTE-XDCJIHQESA-N 0 0 471.981 4.829 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(C)c(Br)c1 ZINC000014943498 523669826 /nfs/dbraw/zinc/66/98/26/523669826.db2.gz YKYBTHNMZGHTSP-YIILKADPSA-N 0 0 455.352 4.988 50 30 JJEARN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(OC)c(OC)c3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000009761310 523777443 /nfs/dbraw/zinc/77/74/43/523777443.db2.gz GECQGQHOIGYOKE-FCEKVYKBSA-N 0 0 491.547 4.997 50 30 JJEARN COCCN1C(=O)/C(=C\c2ccc(OC)c(I)c2)S/C1=N\c1ccccc1 ZINC000009311528 523787139 /nfs/dbraw/zinc/78/71/39/523787139.db2.gz VSMFVEOAKLQBDC-PVTBXJRFSA-N 0 0 494.354 4.550 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000009477382 523794509 /nfs/dbraw/zinc/79/45/09/523794509.db2.gz LPJROJKHCXZWIN-VWLOTQADSA-N 0 0 473.525 4.504 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)cc1 ZINC000016945055 523794522 /nfs/dbraw/zinc/79/45/22/523794522.db2.gz USVIDTJTCVWHFQ-RUZDIDTESA-N 0 0 473.525 4.504 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(OC)c1 ZINC000009461004 523794590 /nfs/dbraw/zinc/79/45/90/523794590.db2.gz IBRVOCYREAVVMS-SANMLTNESA-N 0 0 487.552 4.807 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(C)o1 ZINC000009805135 523968370 /nfs/dbraw/zinc/96/83/70/523968370.db2.gz RJYGVXXKPGUNPU-UPCLLVRISA-N 0 0 455.938 4.793 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002926182 523968951 /nfs/dbraw/zinc/96/89/51/523968951.db2.gz PUFHFVMMTHPKAQ-UUOWRZLLSA-N 0 0 496.947 4.799 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000002924223 523969798 /nfs/dbraw/zinc/96/97/98/523969798.db2.gz SVEPZXBGWWNPEV-IQGLISFBSA-N 0 0 497.975 4.605 50 30 biogenic,in-vitro JJEARN COc1ccc(CN2c3ccccc3[C@@](O)(CC(=O)C=CC=Cc3ccccc3)C2=O)cc1OC ZINC000008919066 524043918 /nfs/dbraw/zinc/04/39/18/524043918.db2.gz ADPRWDGGXIKODR-YUXPEDDTSA-N 0 0 469.537 4.667 50 30 JJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCOC)cc1 ZINC000009272802 524052843 /nfs/dbraw/zinc/05/28/43/524052843.db2.gz HZRCGEFABKAUFU-DEOSSOPVSA-N 0 0 451.563 4.817 50 30 JJEARN CCc1cccc(NC(=NC(=O)c2ccccc2F)N2CCN(Cc3ccccc3F)CC2)c1 ZINC000015729047 524071107 /nfs/dbraw/zinc/07/11/07/524071107.db2.gz DRRGPJZDZPITRB-UHFFFAOYSA-N 0 0 462.544 4.953 50 30 JJEARN Cc1ccc2occ([C@@H]3C(C(=O)OCCc4ccccc4)=C(C)NC4=C3C(=O)CCC4)c(=O)c2c1 ZINC000009246387 524099087 /nfs/dbraw/zinc/09/90/87/524099087.db2.gz FLHLEHAWGWEDKB-AREMUKBSSA-N 0 0 469.537 4.855 50 30 biogenic JJEARN C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccccc4Cl)o3)cc2)C1 ZINC000012421263 524102171 /nfs/dbraw/zinc/10/21/71/524102171.db2.gz IXSAAPZKJZLMHZ-INIZCTEOSA-N 0 0 470.982 4.899 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 ZINC000001413282 524107658 /nfs/dbraw/zinc/10/76/58/524107658.db2.gz DBFDPSHDAOYMEA-AREMUKBSSA-N 0 0 487.552 4.842 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=Nc3ccc(C)cc3)C(=O)N2C)c1 ZINC000012461660 524110800 /nfs/dbraw/zinc/11/08/00/524110800.db2.gz IHOVHWHREPMMJY-AREMUKBSSA-N 0 0 472.541 4.783 50 30 JJEARN Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc32)c1 ZINC000011691976 524156936 /nfs/dbraw/zinc/15/69/36/524156936.db2.gz PTBJDLPFSJWUKR-CCVNUDIWSA-N 0 0 450.502 4.624 50 30 JJEARN Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)c2c(n1)onc2-c1ccc2c(c1)OCO2 ZINC000013641512 524188681 /nfs/dbraw/zinc/18/86/81/524188681.db2.gz RNLJRMSRWMDHRK-UHFFFAOYSA-N 0 0 458.499 4.991 50 30 JJEARN COc1ccccc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc2C1=O ZINC000009420335 524321787 /nfs/dbraw/zinc/32/17/87/524321787.db2.gz BHZYXYACBFTJLU-MTJSOVHGSA-N 0 0 487.327 4.842 50 30 JJEARN COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000008871189 524327157 /nfs/dbraw/zinc/32/71/57/524327157.db2.gz MNXIUBWJDDOYRZ-MZJWZYIUSA-N 0 0 491.960 4.544 50 30 JJEARN COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O ZINC000008917896 524362648 /nfs/dbraw/zinc/36/26/48/524362648.db2.gz ZIIKSRYEHRZKDF-MSXFZWOLSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN COc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000020575730 524378926 /nfs/dbraw/zinc/37/89/26/524378926.db2.gz XFCMPFKHKIIYGE-UNOMPAQXSA-N 0 0 460.964 4.896 50 30 JJEARN COc1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCCc2c[nH]c3ccccc23)cc1OC ZINC000032943047 524379575 /nfs/dbraw/zinc/37/95/75/524379575.db2.gz SETVMKQEIVMBPM-UHFFFAOYSA-N 0 0 485.588 4.692 50 30 biogenic JJEARN COc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1Cl ZINC000020575617 524379763 /nfs/dbraw/zinc/37/97/63/524379763.db2.gz LFQXUXOJEQLJEQ-UNOMPAQXSA-N 0 0 460.964 4.896 50 30 JJEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c1 ZINC000009562516 524410235 /nfs/dbraw/zinc/41/02/35/524410235.db2.gz CJOBBLSHBLUNIJ-HXUWFJFHSA-N 0 0 481.647 4.841 50 30 JJEARN COc1ccc(N2CCN(C/C(=N\OC(=O)c3ccc(Cl)cc3)c3ccccc3)CC2)cc1 ZINC000020366384 524424850 /nfs/dbraw/zinc/42/48/50/524424850.db2.gz VYQXDPFSUZXPNU-AZPGRJICSA-N 0 0 463.965 4.732 50 30 JJEARN COc1ccccc1NC=C1C(=O)c2ccccc2N(Cc2ccc(Cl)cc2)S1(=O)=O ZINC000020558946 524534134 /nfs/dbraw/zinc/53/41/34/524534134.db2.gz BNTPDTBGTPLJOJ-HMAPJEAMSA-N 0 0 454.935 4.835 50 30 JJEARN COc1ccccc1N1C(=O)C[C@@H](SC(=NCCc2ccccc2)Nc2ccccc2)C1=O ZINC000016677667 524535592 /nfs/dbraw/zinc/53/55/92/524535592.db2.gz OFTDYPONDBLSCR-HSZRJFAPSA-N 0 0 459.571 4.580 50 30 JJEARN Cc1cc(C)nc(NC(=NC(=O)c2ccccc2F)NCCc2c[nH]c3ccc(Cl)cc23)n1 ZINC000014671545 524577194 /nfs/dbraw/zinc/57/71/94/524577194.db2.gz YSOHMNXBHMSZLA-UHFFFAOYSA-N 0 0 464.932 4.808 50 30 JJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006137175 524584666 /nfs/dbraw/zinc/58/46/66/524584666.db2.gz WSPJNHGSWWICHJ-HSZRJFAPSA-N 0 0 461.518 4.846 50 30 JJEARN COc1ccc(NS(=O)(=O)c2ccc3oc(SCc4ccc(C#N)cc4)nc3c2)cc1 ZINC000005941090 524695582 /nfs/dbraw/zinc/69/55/82/524695582.db2.gz FNBMPUDASVRJGL-UHFFFAOYSA-N 0 0 451.529 4.801 50 30 JJEARN COc1ccc(Nc2nc(N=NC(C)c3ccc(NC(C)=O)cc3)nc(NCc3ccco3)n2)cc1 ZINC000012362648 524720744 /nfs/dbraw/zinc/72/07/44/524720744.db2.gz YZNDHVRDXHWKEJ-KPGMTVGESA-N 0 0 486.536 4.623 50 30 JJEARN COc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2C#N)cc1 ZINC000036627783 524722001 /nfs/dbraw/zinc/72/20/01/524722001.db2.gz CPRKONKNYBTJIG-UHFFFAOYSA-N 0 0 452.536 4.530 50 30 JJEARN C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N(CCC#N)c4ccc5c(c4)OCCO5)o3)cc2C1 ZINC000008861845 524732179 /nfs/dbraw/zinc/73/21/79/524732179.db2.gz LNGWXCHTFHGDJT-OAHLLOKOSA-N 0 0 496.614 4.733 50 30 JJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1ccc(F)cc1 ZINC000035961667 524750255 /nfs/dbraw/zinc/75/02/55/524750255.db2.gz IRMLWEGRMXBQEL-BKCZMFJTSA-N 0 0 491.559 4.918 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000009311934 524975947 /nfs/dbraw/zinc/97/59/47/524975947.db2.gz ZYMDKEKLBJQZDW-SSOJOUAXSA-N 0 0 457.501 4.970 50 30 JJEARN COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)ONC(=N)c2ccc(C(F)(F)F)cc2)cc1 ZINC000012339347 524994110 /nfs/dbraw/zinc/99/41/10/524994110.db2.gz MSLSVGAFMBHPQZ-UHFFFAOYSA-N 0 0 475.379 4.892 50 30 JJEARN COc1ccc(S(=O)(=O)N/N=C\c2cccc(OCc3cccc(C(F)(F)F)c3)c2)c(OC)c1 ZINC000032577078 525016928 /nfs/dbraw/zinc/01/69/28/525016928.db2.gz XHMLJIKGRIXOOS-VYYCAZPPSA-N 0 0 494.491 4.614 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccn2)cc1OC ZINC000009763873 525221436 /nfs/dbraw/zinc/22/14/36/525221436.db2.gz ZMUSSTUXUKROBY-OAQYLSRUSA-N 0 0 450.878 4.535 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(O)c(OC)c2)cc1 ZINC000019770196 525230734 /nfs/dbraw/zinc/23/07/34/525230734.db2.gz QJJZKCMPAMFEBF-DCFHFQCYSA-N 0 0 491.584 4.970 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3ccccc3)C2)cc1OC ZINC000017045749 525233378 /nfs/dbraw/zinc/23/33/78/525233378.db2.gz HUAVMMRCZCUMBJ-YCRPNKLZSA-N 0 0 470.451 4.730 50 30 JJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)c(OC)c1OC ZINC000013553096 525276551 /nfs/dbraw/zinc/27/65/51/525276551.db2.gz GFAJWSBLRKMOSQ-IVZQSRNASA-N 0 0 462.502 4.673 50 30 JJEARN COc1ccc([C@H](C#N)N2CCN(C(=O)c3cc(-c4cccs4)nc4ccccc43)CC2)cc1 ZINC000016046754 525285721 /nfs/dbraw/zinc/28/57/21/525285721.db2.gz MMGUGWACGIWDDG-VWLOTQADSA-N 0 0 468.582 4.995 50 30 JJEARN C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1CN1CCC(C)CC1 ZINC000096279785 534846408 /nfs/dbraw/zinc/84/64/08/534846408.db2.gz PZGFRWRUPYPZTO-OAQYLSRUSA-N 0 0 466.409 4.795 50 30 JJEARN Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(F)c4)CC3)o2)o1 ZINC000033011651 525314895 /nfs/dbraw/zinc/31/48/95/525314895.db2.gz SULIZYDVKKXUKU-UHFFFAOYSA-N 0 0 486.503 4.795 50 30 JJEARN COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Cl ZINC000020562219 525386143 /nfs/dbraw/zinc/38/61/43/525386143.db2.gz GAXMHUONIAMNEC-AOMKIAJQSA-N 0 0 459.970 4.675 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccn2)cc1OC ZINC000009763874 525388032 /nfs/dbraw/zinc/38/80/32/525388032.db2.gz ZMUSSTUXUKROBY-NRFANRHFSA-N 0 0 450.878 4.535 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(O)c(OC)c2)cc1 ZINC000019770197 525398731 /nfs/dbraw/zinc/39/87/31/525398731.db2.gz QJJZKCMPAMFEBF-HRFSGMKKSA-N 0 0 491.584 4.970 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc4ccccc43)C2)c(OC)c1 ZINC000009446440 525399925 /nfs/dbraw/zinc/39/99/25/525399925.db2.gz YWOAQTJLOSTIQA-QUGAMOGWSA-N 0 0 452.514 4.864 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@H]3c3cccnc3)C2)cc1OC ZINC000009243501 525399973 /nfs/dbraw/zinc/39/99/73/525399973.db2.gz HWSMKQWYEDMHKF-DWXRJYCRSA-N 0 0 452.514 4.864 50 30 JJEARN COc1ccc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(=O)C32)c(OC)c1OC ZINC000012408360 525431152 /nfs/dbraw/zinc/43/11/52/525431152.db2.gz QQERJCLTXBVLLB-ZUOKHONESA-N 0 0 482.924 4.728 50 30 JJEARN COc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CCC3)cc1OC ZINC000011340485 525438321 /nfs/dbraw/zinc/43/83/21/525438321.db2.gz YKJXPCMMCWRDPG-OAQYLSRUSA-N 0 0 493.560 4.783 50 30 JJEARN COc1ccc2c(CCNC(=NC(=O)Nc3ccc(C)cc3)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000008758541 525502701 /nfs/dbraw/zinc/50/27/01/525502701.db2.gz XXIGSLKATAUSIP-UHFFFAOYSA-N 0 0 471.565 4.724 50 30 JJEARN Cc1ccc(S(=O)(=O)N/N=C/c2c(OC(=O)c3cccc(C)c3)ccc3ccccc32)cc1 ZINC000002531435 525513537 /nfs/dbraw/zinc/51/35/37/525513537.db2.gz UWASNDRSOGMHNC-WPWMEQJKSA-N 0 0 458.539 4.988 50 30 JJEARN Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1 ZINC000020368066 525514126 /nfs/dbraw/zinc/51/41/26/525514126.db2.gz JUASWSUDKQERQZ-OEAKJJBVSA-N 0 0 459.365 4.649 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000009425200 525518504 /nfs/dbraw/zinc/51/85/04/525518504.db2.gz UGTUNAMVVAXXPI-CRICUBBOSA-N 0 0 484.508 4.739 50 30 JJEARN Cc1c(/N=C/c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)c(=O)n(-c2ccccc2)n1C ZINC000018115204 525522096 /nfs/dbraw/zinc/52/20/96/525522096.db2.gz ZSKXNJCDXDRJOP-OGLMXYFKSA-N 0 0 484.581 4.735 50 30 JJEARN Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002792757 525524441 /nfs/dbraw/zinc/52/44/41/525524441.db2.gz ZRVDOOGWSKMASS-UHFFFAOYSA-N 0 0 461.307 4.814 50 30 JJEARN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccc(Cl)cc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167606 525580874 /nfs/dbraw/zinc/58/08/74/525580874.db2.gz IIVDJKASXVUCRN-AREMUKBSSA-N 0 0 489.984 4.809 50 30 JJEARN COc1ccc2c(c1)[C@]1(SCCN1C(=O)NCc1cccc(C)c1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036164150 525593471 /nfs/dbraw/zinc/59/34/71/525593471.db2.gz IRYMPGYAPRHDRW-NDEPHWFRSA-N 0 0 498.608 4.534 50 30 JJEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3C)c3nc4ccccc4nc32)cc1C ZINC000002406959 525630018 /nfs/dbraw/zinc/63/00/18/525630018.db2.gz CMONAEISKRUCBX-RWPZCVJISA-N 0 0 469.570 4.807 50 30 JJEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccnc3)sc2c1 ZINC000009292910 525668460 /nfs/dbraw/zinc/66/84/60/525668460.db2.gz PKQBBHZXSOHLCU-FATZIPQQSA-N 0 0 499.548 4.806 50 30 JJEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)Cn2c3ccccc3nc2C(F)(F)F)c1C#N ZINC000012475474 525680416 /nfs/dbraw/zinc/68/04/16/525680416.db2.gz SHBWLACXJOKPGH-UHFFFAOYSA-N 0 0 487.482 4.642 50 30 JJEARN COc1cccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)ccc3C)c3nc4ccccc4nc32)c1 ZINC000002397665 525774694 /nfs/dbraw/zinc/77/46/94/525774694.db2.gz ZROSQMGWBJLIFR-WKULSOCRSA-N 0 0 464.529 4.927 50 30 JJEARN COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cc(C)ccc3C)c3nc4ccccc4nc32)c1 ZINC000008871187 525775189 /nfs/dbraw/zinc/77/51/89/525775189.db2.gz SNPXKGJVTNDTOZ-RWPZCVJISA-N 0 0 485.569 4.507 50 30 JJEARN Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(CN(C)Cc2ccccc2)C1=O ZINC000020685354 525778535 /nfs/dbraw/zinc/77/85/35/525778535.db2.gz OGNKIPBPRCOXQD-NFFVHWSESA-N 0 0 478.021 4.775 50 30 JJEARN COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)cc2OC)C3=O)c1 ZINC000011869479 525841071 /nfs/dbraw/zinc/84/10/71/525841071.db2.gz YVCQQPMXCCHLJO-MSXFZWOLSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN COc1cccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000021046398 525846832 /nfs/dbraw/zinc/84/68/32/525846832.db2.gz LUOLYMPQNHMAOB-UHFFFAOYSA-N 0 0 478.980 4.837 50 30 JJEARN C[C@@H](OC(=O)CSc1ncnc2scc(-c3ccccc3)c21)C(=O)NC1(C#N)CCCCC1 ZINC000009958263 525889322 /nfs/dbraw/zinc/88/93/22/525889322.db2.gz KAHJRRRCWNVNLU-MRXNPFEDSA-N 0 0 480.615 4.725 50 30 JJEARN CSc1ccc(-c2nnn(CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)n2)cc1 ZINC000008590806 525948625 /nfs/dbraw/zinc/94/86/25/525948625.db2.gz IUKHAKGPHNDOHH-OAHLLOKOSA-N 0 0 466.636 4.785 50 30 JJEARN Cc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)s1 ZINC000036007463 525982299 /nfs/dbraw/zinc/98/22/99/525982299.db2.gz ZDUZBXYOAWGGAR-UAVUOLJFSA-N 0 0 453.560 4.733 50 30 JJEARN C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(=O)NC1(C#N)CCCCC1 ZINC000009509429 526003562 /nfs/dbraw/zinc/00/35/62/526003562.db2.gz VHPJODJFFWFFEE-MRXNPFEDSA-N 0 0 466.994 4.862 50 30 JJEARN Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccc(F)cc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167203 526197813 /nfs/dbraw/zinc/19/78/13/526197813.db2.gz NRKRZZBLSHCILP-AREMUKBSSA-N 0 0 457.530 4.595 50 30 JJEARN Cc1ccc2c(c1)[C@]1(SCCN1C(=O)c1ccccc1F)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167257 526215299 /nfs/dbraw/zinc/21/52/99/526215299.db2.gz ONVUGVPWHFZSBV-SANMLTNESA-N 0 0 457.530 4.595 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000009456069 526268881 /nfs/dbraw/zinc/26/88/81/526268881.db2.gz YRKVOKNNEFERFM-QHCPKHFHSA-N 0 0 461.901 4.890 50 30 JJEARN Oc1ccc(Cc2ccccc2)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000009310240 526345179 /nfs/dbraw/zinc/34/51/79/526345179.db2.gz FSQILMSRRYPQOU-VFCFBJKWSA-N 0 0 471.609 4.595 50 30 JJEARN N#CC1(NC(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)CCCCC1 ZINC000009491986 526437678 /nfs/dbraw/zinc/43/76/78/526437678.db2.gz HKOGYHSHMVQRKN-UHFFFAOYSA-N 0 0 463.582 4.762 50 30 JJEARN O=C(Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)c1cccc(Br)c1 ZINC000004231418 526439077 /nfs/dbraw/zinc/43/90/77/526439077.db2.gz XFUVWLQLLQFURQ-OEAKJJBVSA-N 0 0 454.349 4.989 50 30 JJEARN N#CCCN(C(=O)COC(=O)c1c2c(sc1-n1cccc1)CSCC2)c1ccc(F)cc1 ZINC000009501725 526448845 /nfs/dbraw/zinc/44/88/45/526448845.db2.gz LSRNCMLVJLUWSR-UHFFFAOYSA-N 0 0 469.563 4.571 50 30 JJEARN N#CCCN(C(=O)CSc1nc(=O)c2c(-c3cccs3)csc2[nH]1)c1ccc(F)cc1 ZINC000009376199 526452609 /nfs/dbraw/zinc/45/26/09/526452609.db2.gz GVSKKWQJVIPWIB-UHFFFAOYSA-N 0 0 470.576 4.891 50 30 JJEARN N#CCSc1nc2cc(C(=O)NCc3ccccc3Cl)ccc2c(=O)n1CCc1ccccc1 ZINC000009775377 526478715 /nfs/dbraw/zinc/47/87/15/526478715.db2.gz FEXJMCUPJKCXRM-UHFFFAOYSA-N 0 0 489.000 4.838 50 30 JJEARN N#CCc1ccc(NC(=O)COC(=O)c2ccccc2OCc2cccc(Br)c2)cc1 ZINC000009704141 526483127 /nfs/dbraw/zinc/48/31/27/526483127.db2.gz XQINDQXDPSBTBW-UHFFFAOYSA-N 0 0 479.330 4.890 50 30 JJEARN N#CCc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCCC4)cc1 ZINC000009585848 526483391 /nfs/dbraw/zinc/48/33/91/526483391.db2.gz OPRLZLAFUKJMGU-UHFFFAOYSA-N 0 0 490.610 4.775 50 30 JJEARN N#CCn1c(=O)c2c(-c3ccccc3)csc2nc1CN1CCN(Cc2ccc(Cl)s2)CC1 ZINC000022780144 526486965 /nfs/dbraw/zinc/48/69/65/526486965.db2.gz FUESGQPBCUMFSF-UHFFFAOYSA-N 0 0 496.061 4.681 50 30 JJEARN N#Cc1ccc([C@@H]2[C@H](Oc3ccc(F)cc3Cl)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000048253291 526688316 /nfs/dbraw/zinc/68/83/16/526688316.db2.gz CXYLDKBIHLTBDO-RPWUZVMVSA-N 0 0 493.922 4.579 50 30 JJEARN N#Cc1cccc(CN2c3ccc(F)cc3[C@]3(SCCN3C(=O)Nc3cccc(F)c3)C2=O)c1 ZINC000036163948 526705551 /nfs/dbraw/zinc/70/55/51/526705551.db2.gz SLIANIAGFYQRQI-VWLOTQADSA-N 0 0 476.508 4.817 50 30 JJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)Nc1ccc2c(c1)OCO2 ZINC000021722698 526827569 /nfs/dbraw/zinc/82/75/69/526827569.db2.gz UCLGZJGFQUVTOO-SANMLTNESA-N 0 0 457.486 4.627 50 30 JJEARN Cc1sc2nc(C)nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)c2c1C ZINC000013163631 526888704 /nfs/dbraw/zinc/88/87/04/526888704.db2.gz IHKOAUODCFDMOW-KRWDZBQOSA-N 0 0 469.636 4.816 50 30 JJEARN O=C1CCC(=O)N1S/C(Cl)=N/C(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F ZINC000095537637 526963436 /nfs/dbraw/zinc/96/34/36/526963436.db2.gz UCQWYULGFVNNTF-HCBMXOAHSA-N 0 0 472.663 4.955 50 30 JJEARN O=C1C[C@H](c2ccc3c(c2)OCO3)[C@H](n2cncn2)C(=O)C1Cc1c(Cl)cccc1Cl ZINC000008855362 527031530 /nfs/dbraw/zinc/03/15/30/527031530.db2.gz SDPMZDFPLJXIKV-ASSNKEHSSA-N 0 0 458.301 4.666 50 30 JJEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1cc(Br)ccc1O ZINC000033291237 527040764 /nfs/dbraw/zinc/04/07/64/527040764.db2.gz KZBNNKOHOLEGRZ-RIYZIHGNSA-N 0 0 454.143 4.809 50 30 JJEARN Cn1c(SCc2cccc(C(=N)NOC(=O)Nc3ccc(Cl)cc3)c2)nnc1C(F)(F)F ZINC000008637214 527086586 /nfs/dbraw/zinc/08/65/86/527086586.db2.gz BYRMHMYRDGUILE-UHFFFAOYSA-N 0 0 484.891 4.649 50 30 JJEARN NC(=O)c1ccccc1/N=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000009234719 527088350 /nfs/dbraw/zinc/08/83/50/527088350.db2.gz GQLGKLMGMRZMRP-WYMPLXKRSA-N 0 0 454.280 4.786 50 30 JJEARN Cn1c2ccc(/C=N/c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)cc2n(C)c1=O ZINC000000977400 527096956 /nfs/dbraw/zinc/09/69/56/527096956.db2.gz QGNBQQQXCYLKEF-CVKSISIWSA-N 0 0 450.608 4.630 50 30 JJEARN O=C1c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2O/C1=C\c1ccccc1F ZINC000009419015 527123190 /nfs/dbraw/zinc/12/31/90/527123190.db2.gz NZYSSSYBDWKRHW-JAIQZWGSSA-N 0 0 475.291 4.972 50 30 JJEARN Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(c2cccc(C)c2)C1=O ZINC000016571186 527525533 /nfs/dbraw/zinc/52/55/33/527525533.db2.gz DXFRDQVHHFGRHS-UHFFFAOYSA-O 0 0 499.978 4.694 50 30 JJEARN Cc1nn(-c2ccccc2)cc1C=Nn1c(SCC(=O)c2ccccc2)nnc1-c1ccncc1 ZINC000001035380 527557789 /nfs/dbraw/zinc/55/77/89/527557789.db2.gz UMOXYSREHSEGKA-LQKURTRISA-N 0 0 479.569 4.691 50 30 JJEARN O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009508182 527604863 /nfs/dbraw/zinc/60/48/63/527604863.db2.gz VRTNUOQJHOIQHP-XYOKQWHBSA-N 0 0 452.488 4.535 50 30 JJEARN O=C(C=Cc1ccccc1)C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21 ZINC000008921201 527631093 /nfs/dbraw/zinc/63/10/93/527631093.db2.gz UWXIHMBOFMWZGZ-HEAKDJBOSA-N 0 0 476.370 4.899 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000102524140 535417659 /nfs/dbraw/zinc/41/76/59/535417659.db2.gz FROSJZMCLJZVKY-ZHHPLPSFSA-N 0 0 478.932 4.764 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000096451889 536658976 /nfs/dbraw/zinc/65/89/76/536658976.db2.gz KKCSUMQEYLDQNF-GSJDOASHSA-N 0 0 471.509 4.895 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000096451890 536659772 /nfs/dbraw/zinc/65/97/72/536659772.db2.gz KKCSUMQEYLDQNF-JGMOMGQESA-N 0 0 471.509 4.895 50 30 JJEARN Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1 ZINC000000624284 553713156 /nfs/dbraw/zinc/71/31/56/553713156.db2.gz OXEGVJOYHISILS-UHFFFAOYSA-N 0 0 476.939 4.874 50 30 JJEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NC[C@H]3CCCO3)c2C#N)cc1 ZINC000000630492 553717528 /nfs/dbraw/zinc/71/75/28/553717528.db2.gz OTBVXGRYOXTEHX-OAQYLSRUSA-N 0 0 459.571 4.683 50 30 JJEARN C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)c1ccc(OC)cc1 ZINC000000637266 553721582 /nfs/dbraw/zinc/72/15/82/553721582.db2.gz ILKUDSTUGYYTDT-UHFFFAOYSA-N 0 0 474.380 4.789 50 30 JJEARN CC[C@H]1CCCCN1S(=O)(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OC ZINC000000645215 553726370 /nfs/dbraw/zinc/72/63/70/553726370.db2.gz VQQYAAUAOCIQNI-KRWDZBQOSA-N 0 0 487.647 4.713 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000000651980 553733148 /nfs/dbraw/zinc/73/31/48/553733148.db2.gz MZTJYRCGYQKHIR-UPCLLVRISA-N 0 0 497.975 4.900 50 30 biogenic,in-vitro JJEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccc(F)cc1Br ZINC000000662260 553740271 /nfs/dbraw/zinc/74/02/71/553740271.db2.gz GCSSQNYFDDNGAI-UHFFFAOYSA-N 0 0 486.322 4.981 50 30 JJEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(C(F)(F)F)cc(C)c1C#N)CCC2 ZINC000000663323 553740521 /nfs/dbraw/zinc/74/05/21/553740521.db2.gz SMAKKGUPMPWLOV-UHFFFAOYSA-N 0 0 469.510 4.738 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000000702369 553761035 /nfs/dbraw/zinc/76/10/35/553761035.db2.gz UIUDSNLFWTWFOS-RUZDIDTESA-N 0 0 473.525 4.621 50 30 JJEARN Cc1nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c(C)c1C(=O)Nc1ccccc1 ZINC000000716405 553768739 /nfs/dbraw/zinc/76/87/39/553768739.db2.gz SRCBJXRXPFYTJR-UHFFFAOYSA-N 0 0 469.522 4.904 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O ZINC000000716992 553769074 /nfs/dbraw/zinc/76/90/74/553769074.db2.gz HWWIQHBGJZJJPS-OWJWWREXSA-N 0 0 469.578 4.956 50 30 JJEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC(C)=O)cc1 ZINC000000717750 553769555 /nfs/dbraw/zinc/76/95/55/553769555.db2.gz HWHIWTNAZDQSDS-NFQMXDRXSA-N 0 0 489.568 4.934 50 30 JJEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)c1 ZINC000000860887 553801651 /nfs/dbraw/zinc/80/16/51/553801651.db2.gz KXEGPJDLDQHHPJ-OAQYLSRUSA-N 0 0 450.878 4.535 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OC)c(OC)c1 ZINC000000882680 553819281 /nfs/dbraw/zinc/81/92/81/553819281.db2.gz NWTFALQNVRBRBM-IBGZPJMESA-N 0 0 484.346 4.598 50 30 JJEARN CC(C)(C)[C@H]1CCc2c(sc3ncn(CC(=O)Nc4sc5c(c4C#N)CCC5)c(=O)c32)C1 ZINC000000935953 553873676 /nfs/dbraw/zinc/87/36/76/553873676.db2.gz YUEBLTMMPDCHCZ-ZDUSSCGKSA-N 0 0 466.632 4.670 50 30 JJEARN COc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccc(C)cc4)nc3NC3=C2C(=O)CCC3)cc1OC ZINC000000937258 553874239 /nfs/dbraw/zinc/87/42/39/553874239.db2.gz KKYDNIHTCPDPJF-QFIPXVFZSA-N 0 0 489.597 4.952 50 30 JJEARN COc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(Br)c(OC)c1OC ZINC000000947373 553879345 /nfs/dbraw/zinc/87/93/45/553879345.db2.gz GINCGRMOTSXIQE-SNVBAGLBSA-N 0 0 465.369 4.785 50 30 JJEARN COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000000991500 553895777 /nfs/dbraw/zinc/89/57/77/553895777.db2.gz JKYCOTMHTXGPCE-NVMNQCDNSA-N 0 0 451.331 4.687 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000000995795 553897622 /nfs/dbraw/zinc/89/76/22/553897622.db2.gz MDDSUEKLFWZIBJ-OSPHWJPCSA-N 0 0 465.933 4.993 50 30 JJEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)SC1=S ZINC000001001039 553898512 /nfs/dbraw/zinc/89/85/12/553898512.db2.gz DSFLKTBZTHZDPW-DEDYPNTBSA-N 0 0 456.545 4.960 50 30 JJEARN COc1ccc(/N=C2\S/C(=C3/c4ccccc4NC3=O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000001017751 553900171 /nfs/dbraw/zinc/90/01/71/553900171.db2.gz PPORXPJHGMNCMQ-LWTODMHQSA-N 0 0 457.511 4.835 50 30 JJEARN C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cc2cccc(OC)c2o1 ZINC000001064915 553903604 /nfs/dbraw/zinc/90/36/04/553903604.db2.gz XFPOFSNVAZACFT-UHFFFAOYSA-N 0 0 450.476 4.769 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(CC(C)(C)CC3=O)N2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000001072362 553904261 /nfs/dbraw/zinc/90/42/61/553904261.db2.gz SJOFYBDBKAFSIJ-GOSISDBHSA-N 0 0 450.491 4.776 50 30 JJEARN CCOC(=O)[C@H]1C(=O)C=C(Nc2sc3c(c2C#N)CCCC3)C[C@@H]1c1cccc(OC)c1 ZINC000001080033 553905180 /nfs/dbraw/zinc/90/51/80/553905180.db2.gz IYXTTZOYQDXORX-AUSIDOKSSA-N 0 0 450.560 4.739 50 30 JJEARN CCOC(=O)[C@H]1C(=O)C=C(Nc2sc3c(c2C#N)CCCC3)C[C@H]1c1cccc(OC)c1 ZINC000001080035 553905224 /nfs/dbraw/zinc/90/52/24/553905224.db2.gz IYXTTZOYQDXORX-WMZHIEFXSA-N 0 0 450.560 4.739 50 30 JJEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000001122364 553912181 /nfs/dbraw/zinc/91/21/81/553912181.db2.gz FAHYXMHZZFPQON-OAQYLSRUSA-N 0 0 481.346 4.887 50 30 JJEARN C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3F)cc2Br)C1=O ZINC000001166909 553920389 /nfs/dbraw/zinc/92/03/89/553920389.db2.gz MDRUYVARRGSFQJ-VXLYETTFSA-N 0 0 476.323 4.845 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000001170670 553922715 /nfs/dbraw/zinc/92/27/15/553922715.db2.gz DXULIUZREVMSPB-XMMPIXPASA-N 0 0 482.492 4.915 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1OC ZINC000001201466 553931401 /nfs/dbraw/zinc/93/14/01/553931401.db2.gz NMXFUWVLTJIUJF-FYSMJZIKSA-N 0 0 467.949 4.892 50 30 JJEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4Cl)nn32)ccc1O ZINC000001282973 553940125 /nfs/dbraw/zinc/94/01/25/553940125.db2.gz COKPFIWQSIJDFJ-NRFANRHFSA-N 0 0 468.966 4.960 50 30 JJEARN Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000001313343 553941469 /nfs/dbraw/zinc/94/14/69/553941469.db2.gz CSZMWRNPJGQOCL-MUFRIFMGSA-N 0 0 483.532 4.577 50 30 JJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)cc1OC ZINC000001413317 553967595 /nfs/dbraw/zinc/96/75/95/553967595.db2.gz FRQWEKVWSCLEQA-VWLOTQADSA-N 0 0 475.516 4.972 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccc(F)cc2)cc1 ZINC000001413309 553967613 /nfs/dbraw/zinc/96/76/13/553967613.db2.gz ALULPXBSFMVXPU-VWLOTQADSA-N 0 0 491.515 4.673 50 30 JJEARN COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O ZINC000001414752 553969075 /nfs/dbraw/zinc/96/90/75/553969075.db2.gz NMMGBFHRVSDJRO-RUZDIDTESA-N 0 0 486.499 4.842 50 30 JJEARN C#C[C@@](C)(CC)NC(=O)c1nn2c(nc(-c3cccc(OC)c3)cc2C(F)(F)F)c1Cl ZINC000001423082 553969824 /nfs/dbraw/zinc/96/98/24/553969824.db2.gz UJHSWAJNVORCOT-FQEVSTJZSA-N 0 0 450.848 4.609 50 30 JJEARN CCOC(=O)c1c2c(sc1NC(=O)C1=C(C)NC3=C(C(=O)CCC3)[C@H]1c1cccnc1)CCCC2 ZINC000001423020 553969903 /nfs/dbraw/zinc/96/99/03/553969903.db2.gz MBYPUALPUALXDM-QFIPXVFZSA-N 0 0 491.613 4.805 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)cc1OC ZINC000001456278 553974521 /nfs/dbraw/zinc/97/45/21/553974521.db2.gz BQUPEPWTEXPHLB-OWJWWREXSA-N 0 0 483.586 4.699 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000001465532 553976478 /nfs/dbraw/zinc/97/64/78/553976478.db2.gz RZEPOAQJEUPVCW-AWEZNQCLSA-N 0 0 455.605 4.508 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000001465533 553976568 /nfs/dbraw/zinc/97/65/68/553976568.db2.gz RZEPOAQJEUPVCW-CQSZACIVSA-N 0 0 455.605 4.508 50 30 JJEARN COc1ccc(/N=C2\S/C(=C3\c4ccccc4NC3=O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000001750627 553985736 /nfs/dbraw/zinc/98/57/36/553985736.db2.gz PPORXPJHGMNCMQ-YRVJIPIZSA-N 0 0 457.511 4.835 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2sc3c(c2c1=O)CCCC3 ZINC000001802737 553991650 /nfs/dbraw/zinc/99/16/50/553991650.db2.gz OQWZARREKXNRJN-UHFFFAOYSA-N 0 0 471.648 4.563 50 30 JJEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc32)cc1 ZINC000001875524 554000043 /nfs/dbraw/zinc/00/00/43/554000043.db2.gz RFYKJKBEMDZNPK-MZJWZYIUSA-N 0 0 465.473 4.518 50 30 JJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(I)cc1 ZINC000002055270 554013013 /nfs/dbraw/zinc/01/30/13/554013013.db2.gz UJZMGCCBRGDRMM-HXUWFJFHSA-N 0 0 479.358 4.993 50 30 JJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000002066314 554020084 /nfs/dbraw/zinc/02/00/84/554020084.db2.gz PNFDFYNCRBKUMD-QFIPXVFZSA-N 0 0 470.522 4.661 50 30 JJEARN N#Cc1c(NC(=S)N[C@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000002067294 554020869 /nfs/dbraw/zinc/02/08/69/554020869.db2.gz JXTKOXYHZRWOLU-HNNXBMFYSA-N 0 0 477.826 4.504 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 ZINC000002069390 554021652 /nfs/dbraw/zinc/02/16/52/554021652.db2.gz DNEVDCBKSVXMBS-IBGZPJMESA-N 0 0 478.383 4.721 50 30 JJEARN COc1cc(/C=C2\Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)cc(OC)c1OC ZINC000002099193 554042056 /nfs/dbraw/zinc/04/20/56/554042056.db2.gz QPTBLTYYBNFURD-JMIUGGIZSA-N 0 0 450.418 4.687 50 30 biogenic JJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC(C)=O)c(OCC)c1)N(C(C)=O)c1ccccc1-2 ZINC000002113629 554051892 /nfs/dbraw/zinc/05/18/92/554051892.db2.gz TYYWQKGOAITUAW-XMMPIXPASA-N 0 0 492.557 4.585 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@H](c1cn(C(C)=O)c3ccccc13)N(C(C)=O)c1ccccc1-2 ZINC000002113582 554051928 /nfs/dbraw/zinc/05/19/28/554051928.db2.gz ISBPEMXQSVAJBQ-XMMPIXPASA-N 0 0 471.542 4.876 50 30 JJEARN CC[C@H](C)[C@@H](NOC(=O)C(C)(C)C)C(=O)Oc1ccc2c(c1)occ(Oc1ccccc1)c2=O ZINC000002124009 554057751 /nfs/dbraw/zinc/05/77/51/554057751.db2.gz AJDZETJDTSOYAU-KSFYIVLOSA-N 0 0 467.518 4.999 50 30 biogenic JJEARN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br ZINC000002141989 554064428 /nfs/dbraw/zinc/06/44/28/554064428.db2.gz MRIVCDUNFFSPMF-UNOMPAQXSA-N 0 0 487.375 4.997 50 30 JJEARN Cc1ccc(/N=C2/S/C(=C\c3ccc(O)c(I)c3)C(=O)N2C)cc1 ZINC000002168296 554076132 /nfs/dbraw/zinc/07/61/32/554076132.db2.gz COKLGYHNCHTQSI-NIQTYAIASA-N 0 0 450.301 4.539 50 30 JJEARN CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F ZINC000002191743 554086557 /nfs/dbraw/zinc/08/65/57/554086557.db2.gz FBBLAVIGWBNLDR-XUSGNXJCSA-N 0 0 483.487 4.547 50 30 JJEARN COC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F ZINC000002191772 554086804 /nfs/dbraw/zinc/08/68/04/554086804.db2.gz QLEHHCFJOHOHIC-GIPWTMENSA-N 0 0 485.915 4.671 50 30 JJEARN Cc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cc(C)ccc3C)c3nc4ccccc4nc32)c1 ZINC000002208126 554093683 /nfs/dbraw/zinc/09/36/83/554093683.db2.gz KDXFAOXJCFGBTP-RWPZCVJISA-N 0 0 469.570 4.807 50 30 JJEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3OC)C(=O)N2C)cc1 ZINC000002235820 554107587 /nfs/dbraw/zinc/10/75/87/554107587.db2.gz LHTPCPPBXQOOSG-LMCHCYRTSA-N 0 0 475.364 4.868 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2Cc1ccc(F)cc1 ZINC000002245376 554111090 /nfs/dbraw/zinc/11/10/90/554111090.db2.gz TZQLOSLAYWDACG-XMMPIXPASA-N 0 0 492.444 4.681 50 30 JJEARN Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 ZINC000002251781 554115756 /nfs/dbraw/zinc/11/57/56/554115756.db2.gz YXUYVXNKJFQFQT-OKCVXOCRSA-N 0 0 468.948 4.675 50 30 JJEARN CCOc1ccc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1 ZINC000002256673 554119112 /nfs/dbraw/zinc/11/91/12/554119112.db2.gz GQOHJVGYYJQQDJ-WCMJOSRZSA-N 0 0 482.519 4.517 50 30 JJEARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 ZINC000002264972 554124407 /nfs/dbraw/zinc/12/44/07/554124407.db2.gz FUDARHMJDGOONV-VULFUBBASA-N 0 0 461.934 4.535 50 30 JJEARN C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc21 ZINC000002265097 554124664 /nfs/dbraw/zinc/12/46/64/554124664.db2.gz BZNNKKPAOSLVSS-UGGDBLJYSA-N 0 0 478.556 4.506 50 30 JJEARN Cc1c(C#N)c2nc3ccccc3n2c(N2CCN(c3ccccn3)CC2)c1Cc1ccccc1 ZINC000002290093 554134667 /nfs/dbraw/zinc/13/46/67/554134667.db2.gz IBSSLPNSAQPDMO-UHFFFAOYSA-N 0 0 458.569 4.980 50 30 JJEARN CCCCCCCCOc1cccc(C=Nn2c(=O)[nH]c3c4cc(OC)ccc4[nH]c3c2=O)c1 ZINC000002295893 554137542 /nfs/dbraw/zinc/13/75/42/554137542.db2.gz FBOKBINFLUZRHD-WPWMEQJKSA-N 0 0 462.550 4.801 50 30 JJEARN CCOC(=O)C1CCN(c2nc3ccccc3nc2Nc2sc3c(c2C#N)CCCC3)CC1 ZINC000002313459 554144359 /nfs/dbraw/zinc/14/43/59/554144359.db2.gz MNHLJPNAWCBUIC-UHFFFAOYSA-N 0 0 461.591 4.965 50 30 JJEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccncc4)o3)sc2C1 ZINC000002337541 554154620 /nfs/dbraw/zinc/15/46/20/554154620.db2.gz SARHRDMBWHEPHK-AWEZNQCLSA-N 0 0 453.593 4.947 50 30 JJEARN C=CCn1c(SCC(=O)N(CC)CC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000002337837 554154896 /nfs/dbraw/zinc/15/48/96/554154896.db2.gz YPEIZVWVYQUYDQ-UHFFFAOYSA-N 0 0 451.636 4.815 50 30 JJEARN C=C(C)Cn1c(SCC(=O)N(CC)CC)nc2sc3c(c2c1=O)CCc1ccccc1-3 ZINC000002357763 554164480 /nfs/dbraw/zinc/16/44/80/554164480.db2.gz LKEHWMDSDGQKSZ-UHFFFAOYSA-N 0 0 453.633 4.760 50 30 JJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 ZINC000002364508 554167040 /nfs/dbraw/zinc/16/70/40/554167040.db2.gz RNGOJZVMKIKVCC-UHFFFAOYSA-N 0 0 463.426 4.918 50 30 JJEARN COc1cccc(/C=N/n2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)c1 ZINC000002368924 554169451 /nfs/dbraw/zinc/16/94/51/554169451.db2.gz OIXWOZDBOLXMEQ-CCVNUDIWSA-N 0 0 470.920 4.963 50 30 JJEARN Cc1ccc(/C=N/n2c(N)c(C(=O)NCCCc3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000002388031 554178526 /nfs/dbraw/zinc/17/85/26/554178526.db2.gz NYLPBCGIHBPQFR-FDAWAROLSA-N 0 0 462.557 4.720 50 30 JJEARN COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)ccc3C)c3nc4ccccc4nc32)cc1 ZINC000002394838 554181606 /nfs/dbraw/zinc/18/16/06/554181606.db2.gz XIJQSPSLWWWVLV-FJEPWZHXSA-N 0 0 492.539 4.705 50 30 JJEARN Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 ZINC000002412584 554192956 /nfs/dbraw/zinc/19/29/56/554192956.db2.gz OTBCODNQBRNHQD-VULFUBBASA-N 0 0 461.934 4.535 50 30 JJEARN COc1ccc([C@H]2c3c4nc(-c5ccccc5O)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002417091 554195919 /nfs/dbraw/zinc/19/59/19/554195919.db2.gz RGNBLWWKTVKNLO-OAQYLSRUSA-N 0 0 468.513 4.673 50 30 JJEARN Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc32)c1 ZINC000002421069 554198452 /nfs/dbraw/zinc/19/84/52/554198452.db2.gz CCOWFMXJTWUFQA-WKULSOCRSA-N 0 0 480.553 4.671 50 30 JJEARN COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccc(OC)cc2)cc1 ZINC000002429466 554203781 /nfs/dbraw/zinc/20/37/81/554203781.db2.gz BXDAVGDWMYJGES-XMMPIXPASA-N 0 0 496.567 4.900 50 30 JJEARN COc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@H]3c1ccccc1 ZINC000002430649 554204912 /nfs/dbraw/zinc/20/49/12/554204912.db2.gz RVOUPMLGUQRJDD-OAQYLSRUSA-N 0 0 452.514 4.967 50 30 JJEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc21 ZINC000002445268 554212661 /nfs/dbraw/zinc/21/26/61/554212661.db2.gz YZGFSGSTWKDOHX-ZVYABZQBSA-N 0 0 455.349 4.884 50 30 JJEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C)c(Cl)cc1OC ZINC000002446305 554213555 /nfs/dbraw/zinc/21/35/55/554213555.db2.gz ZASDBEYWDDRAOU-UHFFFAOYSA-N 0 0 458.971 4.744 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000002502102 554229680 /nfs/dbraw/zinc/22/96/80/554229680.db2.gz WLFNOYRMQHQFFK-FQEVSTJZSA-N 0 0 474.538 4.886 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000002502103 554229686 /nfs/dbraw/zinc/22/96/86/554229686.db2.gz WLFNOYRMQHQFFK-HXUWFJFHSA-N 0 0 474.538 4.886 50 30 JJEARN COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)NC2CCCCC2)cc1 ZINC000002544104 554234664 /nfs/dbraw/zinc/23/46/64/554234664.db2.gz OJLFFLWOZUSFCV-ZVHZXABRSA-N 0 0 490.423 4.808 50 30 JJEARN CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 ZINC000002573661 554236990 /nfs/dbraw/zinc/23/69/90/554236990.db2.gz KGNWXWQMMGSRPL-OAQYLSRUSA-N 0 0 479.508 4.714 50 30 JJEARN O=C(Oc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccccc1)c1ccccc1Cl ZINC000002584963 554237857 /nfs/dbraw/zinc/23/78/57/554237857.db2.gz MZPVTAWWCFLNPM-YDZHTSKRSA-N 0 0 493.766 4.634 50 30 JJEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000002585002 554237862 /nfs/dbraw/zinc/23/78/62/554237862.db2.gz QDFSMRKULHCLOH-ZMOGYAJESA-N 0 0 479.341 4.534 50 30 JJEARN C=CCOC(=O)COc1ccc2c(c1)oc(C(F)(F)F)c(Oc1cccc(OC)c1)c2=O ZINC000002666301 554278724 /nfs/dbraw/zinc/27/87/24/554278724.db2.gz LCKOAYZRKKYSAF-UHFFFAOYSA-N 0 0 450.365 4.721 50 30 biogenic JJEARN CC[C@H](c1nnc(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)n1-c1ccccc1)N(C)C ZINC000002726084 554312344 /nfs/dbraw/zinc/31/23/44/554312344.db2.gz PCJQUGSKNIFDTI-HSZRJFAPSA-N 0 0 476.650 4.936 50 30 JJEARN CC[C@@H](c1nnc(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)n1-c1ccccc1)N(C)C ZINC000002726083 554312428 /nfs/dbraw/zinc/31/24/28/554312428.db2.gz PCJQUGSKNIFDTI-QHCPKHFHSA-N 0 0 476.650 4.936 50 30 JJEARN CCOC(=O)c1ccc(NC(=S)N2CCS[C@H]2c2ccc(C#CC(C)(C)CO)s2)cc1 ZINC000002728001 554313519 /nfs/dbraw/zinc/31/35/19/554313519.db2.gz WGCGMDURJFNCAI-FQEVSTJZSA-N 0 0 474.673 4.739 50 30 JJEARN C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3nnc(C(C)C)s3)nc21 ZINC000002746302 554324119 /nfs/dbraw/zinc/32/41/19/554324119.db2.gz HKERDHOGNOALBA-HNNXBMFYSA-N 0 0 453.597 4.650 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002757328 554328773 /nfs/dbraw/zinc/32/87/73/554328773.db2.gz MYHZTKTYCISVBZ-RUZDIDTESA-N 0 0 461.558 4.921 50 30 JJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002757568 554329079 /nfs/dbraw/zinc/32/90/79/554329079.db2.gz IQXGRZIWYKOFET-XMMPIXPASA-N 0 0 476.529 4.821 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000002772015 554337104 /nfs/dbraw/zinc/33/71/04/554337104.db2.gz VIHZJCWMFKFMPL-WAIKUNEKSA-N 0 0 451.544 4.792 50 30 JJEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000002772148 554337818 /nfs/dbraw/zinc/33/78/18/554337818.db2.gz FCZUMFGIYJCRLU-UUOWRZLLSA-N 0 0 467.587 4.784 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000002775559 554339182 /nfs/dbraw/zinc/33/91/82/554339182.db2.gz SGVLVMLHLYUVCO-LJQANCHMSA-N 0 0 450.944 4.512 50 30 JJEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000002788518 554345453 /nfs/dbraw/zinc/34/54/53/554345453.db2.gz CSOPWWZXQOWWLI-UUOWRZLLSA-N 0 0 496.585 4.986 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1F ZINC000002792788 554348318 /nfs/dbraw/zinc/34/83/18/554348318.db2.gz MZXFOCQFDIPJPJ-HJPURHCSSA-N 0 0 455.551 4.829 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002792835 554348630 /nfs/dbraw/zinc/34/86/30/554348630.db2.gz RVQBDHQEBDXGSM-HXOBKFHXSA-N 0 0 482.558 4.598 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cccc(O)c1 ZINC000002812104 554360823 /nfs/dbraw/zinc/36/08/23/554360823.db2.gz LTDVGVXTZVIMAZ-BXKMTCNYSA-N 0 0 467.949 4.597 50 30 JJEARN C=CCOc1c(I)cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1OC ZINC000002818703 554363965 /nfs/dbraw/zinc/36/39/65/554363965.db2.gz ZOWSQKNLVASHQT-DHDCSXOGSA-N 0 0 489.400 4.722 50 30 JJEARN O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000002820256 554364582 /nfs/dbraw/zinc/36/45/82/554364582.db2.gz DTEUCDMWTHLSDS-UHFFFAOYSA-N 0 0 456.508 4.715 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 ZINC000002851006 554378949 /nfs/dbraw/zinc/37/89/49/554378949.db2.gz JLRBTABJPGLNBQ-MRXNPFEDSA-N 0 0 492.630 4.604 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 ZINC000002851005 554378955 /nfs/dbraw/zinc/37/89/55/554378955.db2.gz JLRBTABJPGLNBQ-INIZCTEOSA-N 0 0 492.630 4.604 50 30 JJEARN Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(Br)cc1 ZINC000002859274 554385842 /nfs/dbraw/zinc/38/58/42/554385842.db2.gz ASLCHSSBKGQDFT-UHFFFAOYSA-N 0 0 488.436 4.787 50 30 JJEARN C=CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1ccccc1F ZINC000002881356 554403611 /nfs/dbraw/zinc/40/36/11/554403611.db2.gz MJIBOCRLIIEDTN-UHFFFAOYSA-N 0 0 494.379 4.822 50 30 JJEARN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Cl ZINC000002895422 554409351 /nfs/dbraw/zinc/40/93/51/554409351.db2.gz VVLYWGSZKDDWBW-WQRHYEAKSA-N 0 0 475.353 4.989 50 30 JJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000005918301 554495725 /nfs/dbraw/zinc/49/57/25/554495725.db2.gz JWTQYJNQCKWXNA-OAQYLSRUSA-N 0 0 466.925 4.886 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nc2sc(CC)cc2c1=O ZINC000005950086 554498628 /nfs/dbraw/zinc/49/86/28/554498628.db2.gz GLWQKAWYBJQRKC-UHFFFAOYSA-N 0 0 468.648 4.928 50 30 JJEARN COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(OC)c2)C2=C1CC(C)(C)CC2=O ZINC000006191017 554516853 /nfs/dbraw/zinc/51/68/53/554516853.db2.gz PITHRQVBDWMMBO-UHFFFAOYSA-N 0 0 453.579 4.733 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000006196541 554518893 /nfs/dbraw/zinc/51/88/93/554518893.db2.gz YZSLIXBMYZGWJA-RUZDIDTESA-N 0 0 462.546 4.709 50 30 JJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000006406689 554533520 /nfs/dbraw/zinc/53/35/20/554533520.db2.gz UAHDZDAWDJHHNZ-AZUAARDMSA-N 0 0 456.336 4.515 50 30 JJEARN CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C\c2cc(C(C)C)c(OC)cc2C)C1=O ZINC000006489635 554546131 /nfs/dbraw/zinc/54/61/31/554546131.db2.gz QYVSENTZUVXKIS-HMAPJEAMSA-N 0 0 495.597 4.997 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc(OC)c(OC)cc2OC)C1=O ZINC000006489636 554546160 /nfs/dbraw/zinc/54/61/60/554546160.db2.gz GWMNAVUEONTCNA-ODLFYWEKSA-N 0 0 475.950 4.909 50 30 JJEARN COc1ccc(Br)cc1CN=Nc1nc(Nc2ccccc2)nc(-n2nc(C)cc2C)n1 ZINC000008384986 554568066 /nfs/dbraw/zinc/56/80/66/554568066.db2.gz ZKSJIFBAYDKRGZ-ZMOGYAJESA-N 0 0 493.369 4.635 50 30 JJEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S/C1=N\c1cccc(OC)c1 ZINC000008385213 554568400 /nfs/dbraw/zinc/56/84/00/554568400.db2.gz LSISRIBKKQFECL-YIGGXCJMSA-N 0 0 451.470 4.694 50 30 JJEARN Cc1cc(C)n(-c2nc(N=NCc3ccc(C)o3)nc(Nc3ccc(Br)cc3)n2)n1 ZINC000008385195 554568487 /nfs/dbraw/zinc/56/84/87/554568487.db2.gz NJEFRSNVXJLJGJ-SSDVNMTOSA-N 0 0 467.331 4.528 50 30 JJEARN CCN=C(Nc1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000008396120 554570741 /nfs/dbraw/zinc/57/07/41/554570741.db2.gz SMBRVSNUXPLGQK-MRXNPFEDSA-N 0 0 466.788 4.765 50 30 JJEARN c1ccc(COc2cccc(CN=Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)c2)cc1 ZINC000008397513 554572480 /nfs/dbraw/zinc/57/24/80/554572480.db2.gz SADYJGXCZMKLBV-VFCFBJKWSA-N 0 0 471.609 4.877 50 30 JJEARN CCc1c(C)sc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1C(N)=O ZINC000008397857 554572889 /nfs/dbraw/zinc/57/28/89/554572889.db2.gz ICTQKFBKWBAYGA-UHFFFAOYSA-N 0 0 492.310 4.555 50 30 JJEARN O=C1CN(CCCCN2CCN(c3ccc(F)cc3)CC2)C(=O)C1=C(c1ccccc1)c1ccccc1 ZINC000008399065 554574204 /nfs/dbraw/zinc/57/42/04/554574204.db2.gz OITMWGKDVOSZNL-UHFFFAOYSA-N 0 0 497.614 4.641 50 30 JJEARN COc1ccccc1N1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2)S/C1=N\C(=O)c1ccccc1 ZINC000008400324 554575512 /nfs/dbraw/zinc/57/55/12/554575512.db2.gz ASDMBNHVMJPNAF-LYAUUULDSA-N 0 0 499.592 4.849 50 30 JJEARN COCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Br)S/C1=N\c1ccccc1 ZINC000008400673 554575956 /nfs/dbraw/zinc/57/59/56/554575956.db2.gz MBZLZGNSFBBVMA-RINAVELBSA-N 0 0 477.380 4.717 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000008415069 554578574 /nfs/dbraw/zinc/57/85/74/554578574.db2.gz ZOLXEKPCYRPUFP-HSZRJFAPSA-N 0 0 454.473 4.589 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)Nc3c(F)cccc3F)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000008415078 554578612 /nfs/dbraw/zinc/57/86/12/554578612.db2.gz SDNJRJRXSULPNN-JOCHJYFZSA-N 0 0 454.473 4.589 50 30 JJEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc21 ZINC000008426074 554581098 /nfs/dbraw/zinc/58/10/98/554581098.db2.gz QVLLPVSDXPKYJM-UHFFFAOYSA-N 0 0 459.453 4.795 50 30 JJEARN C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S1)c1ccc(Br)s1 ZINC000008432487 554585856 /nfs/dbraw/zinc/58/58/56/554585856.db2.gz AYXMJMYLPHMNCR-IKDHMPEHSA-N 0 0 485.816 4.504 50 30 JJEARN CCN1C(=O)C[C@H](C(=O)Nc2cccc(OC)c2)S/C1=N\c1cc(Cl)cc(Cl)c1 ZINC000008432499 554585859 /nfs/dbraw/zinc/58/58/59/554585859.db2.gz IUUHDISQDQLGGH-BJUXRVGASA-N 0 0 452.363 4.982 50 30 JJEARN C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S1)c1ccc(Br)s1 ZINC000008432486 554585895 /nfs/dbraw/zinc/58/58/95/554585895.db2.gz AYXMJMYLPHMNCR-IAAMAZNWSA-N 0 0 485.816 4.504 50 30 JJEARN COc1c(Cl)cc(Cl)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000008434756 554586927 /nfs/dbraw/zinc/58/69/27/554586927.db2.gz RDLGYCJUBRNWEH-ZVHZXABRSA-N 0 0 464.401 4.614 50 30 JJEARN CCOc1cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc(Br)c1OCC ZINC000008437420 554588409 /nfs/dbraw/zinc/58/84/09/554588409.db2.gz ZYPQSQONEYKDDM-HXUWFJFHSA-N 0 0 498.373 4.988 50 30 JJEARN CCOC(=O)c1ccc(/N=C2\S/C(=C/c3cc(OC)c(OC)c(OC)c3)C(=O)N2CC)cc1 ZINC000008438107 554589011 /nfs/dbraw/zinc/58/90/11/554589011.db2.gz ZATDRRZIVBGXRA-KRYARFEHSA-N 0 0 470.547 4.513 50 30 JJEARN CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)OC)cc2)N(C)C1=O ZINC000008438906 554589923 /nfs/dbraw/zinc/58/99/23/554589923.db2.gz AJTBYHGAEAWDCK-LMCHCYRTSA-N 0 0 475.364 4.868 50 30 JJEARN Cc1ccccc1Cn1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c2ccccc21 ZINC000008451357 554597399 /nfs/dbraw/zinc/59/73/99/554597399.db2.gz XDALHYUVBZFCBQ-RDRPBHBLSA-N 0 0 480.620 4.829 50 30 JJEARN COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccc(Cl)c(Cl)c2)=C(C(C)=O)S3)cc1 ZINC000008601827 554603124 /nfs/dbraw/zinc/60/31/24/554603124.db2.gz SFZCFVXTCUENFS-UHFFFAOYSA-N 0 0 475.357 4.809 50 30 JJEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000008739603 554641520 /nfs/dbraw/zinc/64/15/20/554641520.db2.gz JTYXQPPRETTWAU-AOKXBXCXSA-N 0 0 463.534 4.995 50 30 JJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008744032 554647015 /nfs/dbraw/zinc/64/70/15/554647015.db2.gz SFMOBJGIWNYDQR-XMMPIXPASA-N 0 0 459.546 4.647 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1C12CC3CC(CC(C3)C1)C2 ZINC000008782371 554679664 /nfs/dbraw/zinc/67/96/64/554679664.db2.gz WUPLGEZHLTWJFE-UHFFFAOYSA-N 0 0 453.568 4.571 50 30 JJEARN C#CCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O ZINC000008815734 554697191 /nfs/dbraw/zinc/69/71/91/554697191.db2.gz FWNNZTPRKWAWNT-HAHDFKILSA-N 0 0 456.523 4.835 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000008817681 554700665 /nfs/dbraw/zinc/70/06/65/554700665.db2.gz BPRFZFMKBKJKNA-OAQYLSRUSA-N 0 0 464.543 4.950 50 30 JJEARN CCOC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000008818225 554701925 /nfs/dbraw/zinc/70/19/25/554701925.db2.gz WCDAPHGAQCARHK-HPNDGRJYSA-N 0 0 488.529 4.923 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000008818421 554702405 /nfs/dbraw/zinc/70/24/05/554702405.db2.gz VXAHOPDYLUGBBC-QFIPXVFZSA-N 0 0 493.903 4.820 50 30 JJEARN COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1OC ZINC000008829798 554719890 /nfs/dbraw/zinc/71/98/90/554719890.db2.gz RJVGDWJIUDIEHX-WEVVVXLNSA-N 0 0 466.461 4.975 50 30 JJEARN COc1cccc(/C=N/n2c3nc4ccccc4nc3c3c2nc(C)n(CCc2ccccc2)c3=O)c1 ZINC000008836084 554735894 /nfs/dbraw/zinc/73/58/94/554735894.db2.gz VJFSJFXKNAPJRG-UXHLAJHPSA-N 0 0 488.551 4.736 50 30 JJEARN Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 ZINC000008836135 554735939 /nfs/dbraw/zinc/73/59/39/554735939.db2.gz KLCAZKKQSCPMDH-WKULSOCRSA-N 0 0 454.921 4.632 50 30 JJEARN CCCCCCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc21 ZINC000008836228 554736205 /nfs/dbraw/zinc/73/62/05/554736205.db2.gz YHAXQRUKLSVQFR-OKCVXOCRSA-N 0 0 453.550 4.840 50 30 JJEARN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008837125 554737545 /nfs/dbraw/zinc/73/75/45/554737545.db2.gz SNHGLXVKNIJBFI-QHCPKHFHSA-N 0 0 479.964 4.992 50 30 JJEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3cccnc3)sc2c1 ZINC000008845273 554742011 /nfs/dbraw/zinc/74/20/11/554742011.db2.gz YXZMRWFJPXZKGI-OAQYLSRUSA-N 0 0 457.511 4.791 50 30 JJEARN O=C(Oc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1)c1ccco1 ZINC000008856921 554753069 /nfs/dbraw/zinc/75/30/69/554753069.db2.gz NASOUWSOXHTCIJ-OVVQPSECSA-N 0 0 483.532 4.864 50 30 JJEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)c1C#N ZINC000008860857 554757306 /nfs/dbraw/zinc/75/73/06/554757306.db2.gz RVWGFQFWSFVOOB-QFIPXVFZSA-N 0 0 476.602 4.633 50 30 JJEARN COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000008869754 554763536 /nfs/dbraw/zinc/76/35/36/554763536.db2.gz LTGQHYCPKUECAE-RPHWMWBOSA-N 0 0 491.544 4.773 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000008896087 554785630 /nfs/dbraw/zinc/78/56/30/554785630.db2.gz DPZPCWTZUFWEDV-JOCHJYFZSA-N 0 0 478.501 4.572 50 30 JJEARN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCc1ccccn1 ZINC000008918626 554815316 /nfs/dbraw/zinc/81/53/16/554815316.db2.gz NSEAYFHZZQUXNV-NETBGATESA-N 0 0 478.633 4.922 50 30 biogenic JJEARN CC(=O)N(C(C)=O)c1nc(-c2ccc(-c3ccccc3)cc2)cn1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000008919411 554816165 /nfs/dbraw/zinc/81/61/65/554816165.db2.gz HHJVWZSYOMZBOA-JVWAILMASA-N 0 0 467.485 4.907 50 30 JJEARN CCCCOc1cc(/C=C2\S/C(=N/S(=O)(=O)c3cccs3)N(CC)C2=O)ccc1OC ZINC000008951654 554834709 /nfs/dbraw/zinc/83/47/09/554834709.db2.gz KJWAWTRNQNTHEW-FURWVBJJSA-N 0 0 480.633 4.617 50 30 JJEARN C=CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(I)cc3)c2C)C1=O ZINC000008984059 554848151 /nfs/dbraw/zinc/84/81/51/554848151.db2.gz CZVMNBZFFKFEMA-BOPFTXTBSA-N 0 0 464.328 4.921 50 30 JJEARN CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccco2)cc1 ZINC000008997087 554858608 /nfs/dbraw/zinc/85/86/08/554858608.db2.gz OPLALSKPOIOYGG-OAQYLSRUSA-N 0 0 455.518 4.618 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000009008233 554862474 /nfs/dbraw/zinc/86/24/74/554862474.db2.gz LSJCXBMQMVKOKX-HXUWFJFHSA-N 0 0 468.506 4.699 50 30 JJEARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1S[C@H](C)C(=O)Nc1ccccc1C#N ZINC000009127615 554922991 /nfs/dbraw/zinc/92/29/91/554922991.db2.gz FDVBGMANDIZMOB-OAHLLOKOSA-N 0 0 473.514 4.933 50 30 JJEARN Cc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)n(C2CCCC2)c1C ZINC000009199473 554970982 /nfs/dbraw/zinc/97/09/82/554970982.db2.gz DGRRKLATHVHNFZ-HXUWFJFHSA-N 0 0 455.628 4.815 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)c1C#N ZINC000009201555 554972583 /nfs/dbraw/zinc/97/25/83/554972583.db2.gz VYKYVEIDMOVWJL-IBGZPJMESA-N 0 0 469.998 4.726 50 30 JJEARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2ncccc2C#N)cc1OC ZINC000009208934 554977325 /nfs/dbraw/zinc/97/73/25/554977325.db2.gz MGMYHLBMPQZSJM-SFHVURJKSA-N 0 0 464.572 4.502 50 30 JJEARN C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(N=NCc4ccc(Cl)cc4)n3)c2)C[C@H](C)O1 ZINC000009216196 554984256 /nfs/dbraw/zinc/98/42/56/554984256.db2.gz UIEYAWCMPMOZRC-HDBWEKFSSA-N 0 0 491.038 4.707 50 30 JJEARN COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)o1 ZINC000009226288 554999115 /nfs/dbraw/zinc/99/91/15/554999115.db2.gz OFJIQYAJZGLSFB-UHFFFAOYSA-N 0 0 460.968 4.941 50 30 JJEARN CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O ZINC000009260806 555035743 /nfs/dbraw/zinc/03/57/43/555035743.db2.gz YTZTYIPHXMFIGV-VXLYETTFSA-N 0 0 469.588 4.506 50 30 JJEARN COc1ccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)s2)cc1 ZINC000009284547 555057930 /nfs/dbraw/zinc/05/79/30/555057930.db2.gz NBFVIOMJSXWPRN-UHFFFAOYSA-N 0 0 457.606 4.833 50 30 JJEARN CC(C)c1ccc(NC(=O)/C(C#N)=c2/s/c(=C/C=C/c3ccccc3)c(=O)n2-c2ccccc2)cc1 ZINC000009345432 555111675 /nfs/dbraw/zinc/11/16/75/555111675.db2.gz QMXIXLRHUZGQTD-GASXFSDVSA-N 0 0 491.616 4.829 50 30 JJEARN COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C#N)c(Cl)c2)n1Cc1ccco1 ZINC000009441968 555213278 /nfs/dbraw/zinc/21/32/78/555213278.db2.gz KLVNZXWQBHEVNW-UHFFFAOYSA-N 0 0 479.949 4.851 50 30 JJEARN CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000009445365 555218474 /nfs/dbraw/zinc/21/84/74/555218474.db2.gz RDZXEANGQNRNSI-UHFFFAOYSA-N 0 0 459.637 4.952 50 30 JJEARN Cc1c(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000009460838 555228125 /nfs/dbraw/zinc/22/81/25/555228125.db2.gz MJJQHLLHEGKTRP-XMMPIXPASA-N 0 0 499.954 4.921 50 30 JJEARN COC(=O)c1ccc(CSc2nnc3c4c(c(C#N)c(Nc5ccccc5)n23)CC(C)(C)OC4)o1 ZINC000009486888 555262678 /nfs/dbraw/zinc/26/26/78/555262678.db2.gz JZUZGFKVBNOYKP-UHFFFAOYSA-N 0 0 489.557 4.868 50 30 JJEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)nnc1-c1ccco1 ZINC000009515775 555307040 /nfs/dbraw/zinc/30/70/40/555307040.db2.gz PHOKUJMUCJFBIJ-UHFFFAOYSA-N 0 0 478.553 4.766 50 30 JJEARN N#Cc1c(NC(=O)COC(=O)Cc2cn3ccsc3n2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000009540102 555332548 /nfs/dbraw/zinc/33/25/48/555332548.db2.gz JJYYWNPOINZBQD-UHFFFAOYSA-N 0 0 482.521 4.919 50 30 JJEARN O=C(NC=NOCc1ccc(Cl)cc1Cl)NOCc1ncc(C(F)(F)F)cc1Cl ZINC000013146607 555346133 /nfs/dbraw/zinc/34/61/33/555346133.db2.gz ULJGQGAPJVFAKD-UHFFFAOYSA-N 0 0 471.650 4.952 50 30 JJEARN N#Cc1ccc(CC2(Cc3ccc(C#N)cc3)c3ccccc3C(=O)N(Cc3ccccn3)C2=O)cc1 ZINC000009562431 555363176 /nfs/dbraw/zinc/36/31/76/555363176.db2.gz MAVXHBXLUMLWTP-UHFFFAOYSA-N 0 0 482.543 4.731 50 30 JJEARN C=CCn1c(SCC(=O)Nc2c3ccccc3oc2C(C)=O)nnc1[C@H]1COc2ccccc2O1 ZINC000013165394 555368833 /nfs/dbraw/zinc/36/88/33/555368833.db2.gz MEWSVVFKRMPWSZ-HXUWFJFHSA-N 0 0 490.541 4.656 50 30 JJEARN Cc1c(NC(=NS(=O)(=O)c2ccc(C)cc2)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C ZINC000013483225 555403495 /nfs/dbraw/zinc/40/34/95/555403495.db2.gz ZCWINPTXYNDBNU-UHFFFAOYSA-N 0 0 495.004 4.694 50 30 JJEARN C[C@@H](Sc1nnc(Cc2ccccc2)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009606651 555432862 /nfs/dbraw/zinc/43/28/62/555432862.db2.gz IBZPFFXWYHLVOW-OAHLLOKOSA-N 0 0 451.621 4.727 50 30 JJEARN COc1ccc(-c2csc(C3=C(N)N(CCc4ccc(Cl)cc4Cl)CC3=O)n2)cc1 ZINC000013551901 555492255 /nfs/dbraw/zinc/49/22/55/555492255.db2.gz IFRSUEALQLJQDS-UHFFFAOYSA-N 0 0 460.386 4.880 50 30 JJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)c(OC)c1OC ZINC000013553092 555493218 /nfs/dbraw/zinc/49/32/18/555493218.db2.gz GFAJWSBLRKMOSQ-NYHFZMIOSA-N 0 0 462.502 4.673 50 30 JJEARN COc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3ccc(C#N)cc3)n2-c2ccccc2)cc1 ZINC000009780187 555499745 /nfs/dbraw/zinc/49/97/45/555499745.db2.gz UVKSLEJBMKHLEF-SFHVURJKSA-N 0 0 485.569 4.846 50 30 JJEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(Cl)c(O)c(OCC)c2)cc1 ZINC000013568526 555506438 /nfs/dbraw/zinc/50/64/38/555506438.db2.gz GSSLPSOOEFHVCT-MAUKXSAKSA-N 0 0 455.938 4.847 50 30 JJEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(Cl)c(O)c(OCC)c2)cc1 ZINC000013568527 555506461 /nfs/dbraw/zinc/50/64/61/555506461.db2.gz GSSLPSOOEFHVCT-CRAIPNDOSA-N 0 0 455.938 4.847 50 30 JJEARN Oc1ccc(Br)cc1/C=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019835396 555506680 /nfs/dbraw/zinc/50/66/80/555506680.db2.gz DTPAOZFJHJYTRC-NLRVBDNBSA-N 0 0 450.380 4.896 50 30 JJEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)cc(OC)c1OC ZINC000013568621 555506926 /nfs/dbraw/zinc/50/69/26/555506926.db2.gz XUGONZBFCWQZJV-CJNGLKHVSA-N 0 0 475.463 4.736 50 30 JJEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)cc(OC)c1OC ZINC000013568676 555507157 /nfs/dbraw/zinc/50/71/57/555507157.db2.gz XEQPVGYXTFOUIC-XLIONFOSSA-N 0 0 465.546 4.504 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000013570888 555509193 /nfs/dbraw/zinc/50/91/93/555509193.db2.gz JLTAFOVDUNHBRZ-HSZRJFAPSA-N 0 0 455.526 4.784 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1 ZINC000019855465 555512530 /nfs/dbraw/zinc/51/25/30/555512530.db2.gz KKHGQWFUJFXCDQ-HXUWFJFHSA-N 0 0 462.384 4.633 50 30 JJEARN O=C(C=Cc1cccs1)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(F)cc2)cc1 ZINC000013574988 555513700 /nfs/dbraw/zinc/51/37/00/555513700.db2.gz JUTAMQLFWFEPTQ-VAWYXSNFSA-N 0 0 465.502 4.928 50 30 JJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1OC ZINC000013655498 555555055 /nfs/dbraw/zinc/55/50/55/555555055.db2.gz JUEZNBMTVYQEPS-SSOJOUAXSA-N 0 0 476.529 4.976 50 30 JJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2C[N@H+]2C[C@H](C)C[C@H](C)C2)C1=O ZINC000013680686 555573231 /nfs/dbraw/zinc/57/32/31/555573231.db2.gz IRLHZHXSGBQTOF-BHJNQLFSSA-N 0 0 453.535 4.512 50 30 biogenic JJEARN COc1cccc(CN2COc3ccc4c(c3C2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C4=O)c1 ZINC000013691191 555585433 /nfs/dbraw/zinc/58/54/33/555585433.db2.gz CTKNKDDOCKBBCE-KSEXSDGBSA-N 0 0 489.524 4.689 50 30 JJEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc(Cl)c(Cl)c4)CC3=O)n2)cc1OC ZINC000013693131 555587954 /nfs/dbraw/zinc/58/79/54/555587954.db2.gz QQUYKJIIWXWHMH-UHFFFAOYSA-N 0 0 462.358 4.851 50 30 JJEARN COc1cc(CN2COc3ccc4c(c3C2)O/C(=C\c2ccccc2)C4=O)cc(OC)c1OC ZINC000013728375 555602224 /nfs/dbraw/zinc/60/22/24/555602224.db2.gz UCAXJCMGUJQTSL-JJFYIABZSA-N 0 0 459.498 4.681 50 30 JJEARN O=C1Nc2c(cc(Br)cc2[N+](=O)[O-])/C1=N/N=C1\CCCc2c3cc(Cl)ccc3[nH]c21 ZINC000020028436 555603871 /nfs/dbraw/zinc/60/38/71/555603871.db2.gz IZYVUNMCTBGMFV-MFKUBSTISA-N 0 0 486.713 4.974 50 30 JJEARN CCCC[C@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000013750231 555608829 /nfs/dbraw/zinc/60/88/29/555608829.db2.gz YXPKRHPWUNOSFX-FTTRISJGSA-N 0 0 455.580 4.737 50 30 JJEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020057912 555621434 /nfs/dbraw/zinc/62/14/34/555621434.db2.gz ZQUGNTRKVCCPSQ-HSZRJFAPSA-N 0 0 483.008 4.548 50 30 JJEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020057911 555621616 /nfs/dbraw/zinc/62/16/16/555621616.db2.gz ZQUGNTRKVCCPSQ-QHCPKHFHSA-N 0 0 483.008 4.548 50 30 JJEARN CCCCOc1ccc(/C=C2\S/C(=N\S(=O)(=O)c3ccc(F)cc3)N(CC)C2=O)cc1OC ZINC000013843712 555632634 /nfs/dbraw/zinc/63/26/34/555632634.db2.gz WSWYNQRICLCGFW-YVADOFBFSA-N 0 0 492.594 4.694 50 30 JJEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)Cn2c3ccccc3nc2C(F)(F)F)c1C#N ZINC000010126477 555633363 /nfs/dbraw/zinc/63/33/63/555633363.db2.gz NKDZZUZEPHKBEG-UHFFFAOYSA-N 0 0 495.461 4.516 50 30 JJEARN C=CCOc1c(Cl)cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(C)c2)cc1OC ZINC000013914136 555646104 /nfs/dbraw/zinc/64/61/04/555646104.db2.gz AZJQZAXSFUYOFZ-HXUWFJFHSA-N 0 0 457.983 4.653 50 30 JJEARN Ic1ccc(/C=N/n2c(SCc3ccccc3)nnc2-c2ccncc2)o1 ZINC000013940475 555651194 /nfs/dbraw/zinc/65/11/94/555651194.db2.gz OFESZNHDDZGSAM-WSDLNYQXSA-N 0 0 487.326 4.712 50 30 JJEARN CCOC(=O)c1ccc(NC=C2C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1 ZINC000020131927 555656462 /nfs/dbraw/zinc/65/64/62/555656462.db2.gz LVFCKFLEMSTECC-JLPGSUDCSA-N 0 0 476.554 4.658 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC ZINC000020146436 555664742 /nfs/dbraw/zinc/66/47/42/555664742.db2.gz RWPXFNWGXPUSNN-AVRWGWEMSA-N 0 0 481.976 4.900 50 30 JJEARN CCCN(CCC)S(=O)(=O)c1ccc2c(c1)c(/C=N/NC(=S)Nc1cc(C)ccc1C)cn2C ZINC000020183343 555690243 /nfs/dbraw/zinc/69/02/43/555690243.db2.gz JHKUVZYZBXIWHS-WGOQTCKBSA-N 0 0 499.706 4.926 50 30 JJEARN CCCN(CCC)S(=O)(=O)c1ccc2c(c1)c(/C=N/NC(=S)Nc1ccccc1CC)cn2C ZINC000020183352 555690528 /nfs/dbraw/zinc/69/05/28/555690528.db2.gz PAWBUIIGMHZXLL-YZSQISJMSA-N 0 0 499.706 4.872 50 30 JJEARN C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1OCC ZINC000020235945 555728812 /nfs/dbraw/zinc/72/88/12/555728812.db2.gz INSFORIAZDIHMF-FUIATXOPSA-N 0 0 473.529 4.722 50 30 JJEARN Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1C[C@H]1CCCO1 ZINC000020296024 555763822 /nfs/dbraw/zinc/76/38/22/555763822.db2.gz JILABXWGHFVTJN-MRXNPFEDSA-N 0 0 497.646 4.958 50 30 JJEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)sc2C1 ZINC000020572191 555823582 /nfs/dbraw/zinc/82/35/82/555823582.db2.gz YJMAQMUNQLJEDI-GJZGRUSLSA-N 0 0 499.687 4.974 50 30 JJEARN N#Cc1ccsc1NC(=O)CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022094873 555873579 /nfs/dbraw/zinc/87/35/79/555873579.db2.gz HVBLUQZPFGQAIM-UHFFFAOYSA-N 0 0 466.557 4.634 50 30 JJEARN C=CCn1c(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000023043106 556002003 /nfs/dbraw/zinc/00/20/03/556002003.db2.gz IRTMJWHDQSCVCY-MBSDFSHPSA-N 0 0 492.626 4.564 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccn3)c2C)nnc1[C@H]1COc2ccccc2O1 ZINC000012534857 556007262 /nfs/dbraw/zinc/00/72/62/556007262.db2.gz HULRGMQEQGLVMO-HSZRJFAPSA-N 0 0 487.585 4.754 50 30 JJEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1NC1CCCCC1 ZINC000015838507 556022059 /nfs/dbraw/zinc/02/20/59/556022059.db2.gz ZLGCYIQRKLNBTD-UHFFFAOYSA-N 0 0 462.575 4.705 50 30 JJEARN Cc1cc(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000023175066 556026889 /nfs/dbraw/zinc/02/68/89/556026889.db2.gz UMWNRWKPTGNFGX-KRWDZBQOSA-N 0 0 495.482 4.976 50 30 JJEARN Cc1ccc2c(c1)-n1c(-c3ccccc3C)c3c(c1[C@@H](c1ccc(C#N)cc1)O2)n(C)c(=O)n(C)c3=O ZINC000015858867 556026895 /nfs/dbraw/zinc/02/68/95/556026895.db2.gz JZYMHQZRIJPNJF-MUUNZHRXSA-N 0 0 488.547 4.665 50 30 JJEARN Cc1ccc(-c2nc3ccccc3c3nnc(SCC(=O)Nc4cccc(C#N)c4)n32)cc1 ZINC000015868049 556044758 /nfs/dbraw/zinc/04/47/58/556044758.db2.gz HHSRWUJGPDXUAL-UHFFFAOYSA-N 0 0 450.527 4.855 50 30 JJEARN COc1cccc([C@H](CN2CCN(C(=O)c3ccc(F)cc3F)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023434313 556057416 /nfs/dbraw/zinc/05/74/16/556057416.db2.gz WBVMLKABFXVCQO-MHZLTWQESA-N 0 0 491.538 4.561 50 30 JJEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)CCOc3ccc(C(C)(C)C)cc3)sc2C1 ZINC000012565654 556062874 /nfs/dbraw/zinc/06/28/74/556062874.db2.gz CARZNDYPNRTEGP-INIZCTEOSA-N 0 0 454.592 4.993 50 30 JJEARN O=C(c1c(F)c(F)cc(F)c1F)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1 ZINC000023449374 556064408 /nfs/dbraw/zinc/06/44/08/556064408.db2.gz CAMXGUBDVCMXLE-UHFFFAOYSA-N 0 0 484.375 4.681 50 30 JJEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc(Cc3ccccc3)n2C)c1C#N ZINC000012568994 556070784 /nfs/dbraw/zinc/07/07/84/556070784.db2.gz UOWFHZXQIMZINM-UHFFFAOYSA-N 0 0 462.623 4.932 50 30 JJEARN CCOC(=O)c1c(N)n(-c2ccccc2)c2c1[C@H](c1ccc(Br)cc1)[C@H](C#N)C(=N)O2 ZINC000012600735 556090379 /nfs/dbraw/zinc/09/03/79/556090379.db2.gz AIJUYGIGGBWQQW-DLBZAZTESA-N 0 0 479.334 4.640 50 30 JJEARN C=CCn1c(SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)nnc1C1CCCCC1 ZINC000012757930 556108620 /nfs/dbraw/zinc/10/86/20/556108620.db2.gz PCDNXJRJWNBXPT-UHFFFAOYSA-N 0 0 493.633 4.790 50 30 JJEARN N#CCCN(Cc1ccco1)C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 ZINC000012760419 556109358 /nfs/dbraw/zinc/10/93/58/556109358.db2.gz WKDNPYGROKDHSM-UHFFFAOYSA-N 0 0 478.961 4.667 50 30 JJEARN COc1cc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCO5)cc2c1OCCO2 ZINC000012889131 556124619 /nfs/dbraw/zinc/12/46/19/556124619.db2.gz IBBBVVWYULHCCI-IBGZPJMESA-N 0 0 487.552 4.835 50 30 biogenic JJEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3c[nH]c4cc(OC)ccc34)c(=O)oc2c1 ZINC000012892746 556125012 /nfs/dbraw/zinc/12/50/12/556125012.db2.gz CZUOULCYVJBIAE-UHFFFAOYSA-N 0 0 474.557 4.838 50 30 biogenic JJEARN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1ccccc1 ZINC000016213657 556129512 /nfs/dbraw/zinc/12/95/12/556129512.db2.gz PJKSGYSAXPNYTG-KGENOOAVSA-N 0 0 467.543 4.602 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(F)cc1 ZINC000016713790 556154581 /nfs/dbraw/zinc/15/45/81/556154581.db2.gz JZYSUGNNTITTEN-HSZRJFAPSA-N 0 0 455.526 4.784 50 30 JJEARN N#Cc1ccccc1CN(Cc1ccccc1C#N)S(=O)(=O)c1ccc(Br)cc1 ZINC000024833299 556158390 /nfs/dbraw/zinc/15/83/90/556158390.db2.gz NVJFBXVVKCUKQU-UHFFFAOYSA-N 0 0 466.360 4.584 50 30 JJEARN Cc1ccc(S(=O)(=O)OCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000012955004 556161398 /nfs/dbraw/zinc/16/13/98/556161398.db2.gz OWAYHJYCTGJTAM-UHFFFAOYSA-N 0 0 460.354 4.652 50 30 JJEARN C#CCN1CCN(Cn2nc(-c3ccc(Cl)cc3Cl)n(-c3ccccc3)c2=S)CC1 ZINC000024974257 556166577 /nfs/dbraw/zinc/16/65/77/556166577.db2.gz BDSZHMCSYPQQJP-UHFFFAOYSA-N 0 0 458.418 4.585 50 30 JJEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc3c(c2)OCCCO3)c1 ZINC000012982123 556175406 /nfs/dbraw/zinc/17/54/06/556175406.db2.gz NDJOOCZTJWISDA-UHFFFAOYSA-N 0 0 459.527 4.703 50 30 JJEARN C=CCNC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1CCc1ccc(F)cc1)CCCC3 ZINC000016906317 556177230 /nfs/dbraw/zinc/17/72/30/556177230.db2.gz AJARBZCJRFHHIT-OAHLLOKOSA-N 0 0 471.623 4.501 50 30 JJEARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(/N=C/c2ccccc2[N+](=O)[O-])n(-c2ccccc2)n1 ZINC000025558293 556220240 /nfs/dbraw/zinc/22/02/40/556220240.db2.gz REMKVDRAZPXBID-BUVRLJJBSA-N 0 0 456.418 4.692 50 30 JJEARN C=CCn1c(COc2ccccc2F)nnc1SCc1cc2c(cc1Br)OCO2 ZINC000013028695 556222758 /nfs/dbraw/zinc/22/27/58/556222758.db2.gz OUKVNXKQANRUMN-UHFFFAOYSA-N 0 0 478.343 4.966 50 30 JJEARN NC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(OC(F)(F)F)cc2)C2=C(CCCC2=O)O1 ZINC000017143856 556225324 /nfs/dbraw/zinc/22/53/24/556225324.db2.gz SUUBCRLELDUBEF-IBGZPJMESA-N 0 0 459.420 4.620 50 30 JJEARN CC(=O)Nc1ccc(/C=C/C(=O)c2sc(NC(=S)NC(=O)c3ccccc3F)nc2C)cc1 ZINC000025585571 556226818 /nfs/dbraw/zinc/22/68/18/556226818.db2.gz OGJXKGKEARCSLI-FMIVXFBMSA-N 0 0 482.562 4.572 50 30 JJEARN COc1ccc2ccc(O)c([C@@H](c3ccc(C#N)cc3)N3CCN(C(=O)c4ccccc4)CC3)c2c1 ZINC000025685932 556229557 /nfs/dbraw/zinc/22/95/57/556229557.db2.gz ATHMCSLQZHYLSW-GDLZYMKVSA-N 0 0 477.564 4.973 50 30 JJEARN CCOc1cc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)ccc1OCC(=O)Nc1ccccc1 ZINC000013056632 556251668 /nfs/dbraw/zinc/25/16/68/556251668.db2.gz UHEVOPYBBNKVDL-RIYZIHGNSA-N 0 0 486.568 4.836 50 30 JJEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1cc(-c2ccncc2)nc2ccccc21 ZINC000026457611 556254132 /nfs/dbraw/zinc/25/41/32/556254132.db2.gz XWKRVHWDZSSCCD-UHFFFAOYSA-N 0 0 499.596 4.800 50 30 JJEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)sc2C1 ZINC000013069651 556266423 /nfs/dbraw/zinc/26/64/23/556266423.db2.gz RKQHLRZDMQAXBG-JAUXOLPYSA-N 0 0 470.639 4.600 50 30 JJEARN C=CCN(Cc1cccs1)C(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl ZINC000017880655 556269713 /nfs/dbraw/zinc/26/97/13/556269713.db2.gz BCRCBTJFUVDWJR-UHFFFAOYSA-N 0 0 474.055 4.889 50 30 JJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccc3c(c2)OCO3)n1 ZINC000013081254 556278685 /nfs/dbraw/zinc/27/86/85/556278685.db2.gz IUKBVALLOUUTHQ-DWXRJYCRSA-N 0 0 483.524 4.712 50 30 JJEARN COC(=O)CN[C@H](c1ccccc1)c1cc(C)ccc1/N=C/c1cc(OC)c(OC)c(OC)c1 ZINC000027470710 556279357 /nfs/dbraw/zinc/27/93/57/556279357.db2.gz DWVANPANGZEGLL-BGUYBBADSA-N 0 0 462.546 4.623 50 30 JJEARN Cc1cc(C)n(-c2nc(N=NCc3cccc(Br)c3)nc(Nc3ccccc3)n2)n1 ZINC000027498176 556281019 /nfs/dbraw/zinc/28/10/19/556281019.db2.gz DGRXRSIKYPWFJX-YDZHTSKRSA-N 0 0 463.343 4.626 50 30 JJEARN O=C(NCCc1ccccc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(F)cc2)S1 ZINC000027522398 556286367 /nfs/dbraw/zinc/28/63/67/556286367.db2.gz CLWRIMUFHJVMGY-PNJMJVHGSA-N 0 0 461.562 4.706 50 30 JJEARN COc1ccc(CN2C(=O)C[C@H](C(=O)NCCc3ccccc3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000027522387 556286409 /nfs/dbraw/zinc/28/64/09/556286409.db2.gz QUHJHIQYXGHUDN-FJOMVMCCSA-N 0 0 491.588 4.715 50 30 JJEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cc(Cl)cc(Cl)c3)S2)c1 ZINC000018115622 556289716 /nfs/dbraw/zinc/28/97/16/556289716.db2.gz RVBQMHIVTDPUKR-DJUDNFEDSA-N 0 0 452.363 4.982 50 30 JJEARN CC/N=C1\S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)c(OC)c2)C(=O)N1CC ZINC000027531970 556292349 /nfs/dbraw/zinc/29/23/49/556292349.db2.gz CSUFYOKLXZVYSM-FECUFAEZSA-N 0 0 452.492 4.579 50 30 JJEARN C=CCN1C(=O)/C(=C\c2ccc(OCCOCCOc3cccc(C)c3)c(OC)c2)SC1=S ZINC000027531779 556292417 /nfs/dbraw/zinc/29/24/17/556292417.db2.gz UZVONNNHXJDBFR-HAVVHWLPSA-N 0 0 485.627 4.865 50 30 JJEARN COc1ccc(CN=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000018156931 556295712 /nfs/dbraw/zinc/29/57/12/556295712.db2.gz LLOZQNLJJFFGHV-JOCHJYFZSA-N 0 0 463.534 4.677 50 30 JJEARN COc1cc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O ZINC000018197664 556303996 /nfs/dbraw/zinc/30/39/96/556303996.db2.gz LPZSCBQXCMCMIV-HJPURHCSSA-N 0 0 485.565 4.900 50 30 JJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(Cl)cc2)cc(OC)c1OC ZINC000018197802 556304392 /nfs/dbraw/zinc/30/43/92/556304392.db2.gz JUNQFKCTZPPEME-RBZFPXEDSA-N 0 0 481.936 4.753 50 30 JJEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@@H](c3cccc(Br)c3)C12 ZINC000018198834 556305997 /nfs/dbraw/zinc/30/59/97/556305997.db2.gz IESASHGCCNOJMH-IBGZPJMESA-N 0 0 468.380 4.750 50 30 JJEARN C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(Cl)cc1Cl ZINC000018201304 556308916 /nfs/dbraw/zinc/30/89/16/556308916.db2.gz YRBKJJWHPHVMOF-UHFFFAOYSA-N 0 0 493.391 4.858 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000027988018 556311391 /nfs/dbraw/zinc/31/13/91/556311391.db2.gz JBHUQRQPJNFCRG-RUZDIDTESA-N 0 0 497.588 4.662 50 30 JJEARN C=CCn1c(SCC(=O)N[C@H](C)c2cccc(Cl)c2)nnc1[C@@H]1COc2ccccc2O1 ZINC000013113337 556317538 /nfs/dbraw/zinc/31/75/38/556317538.db2.gz MCAAULNMUMAXLT-QRWLVFNGSA-N 0 0 470.982 4.600 50 30 JJEARN C=CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)nnc1-c1cccnc1 ZINC000013128219 556346674 /nfs/dbraw/zinc/34/66/74/556346674.db2.gz RETRGXDCIAXOMU-QFIPXVFZSA-N 0 0 484.585 4.898 50 30 JJEARN COc1ccc(-c2nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)n[nH]2)cc1 ZINC000013128615 556348348 /nfs/dbraw/zinc/34/83/48/556348348.db2.gz LMWXBCKWOLDNIR-UHFFFAOYSA-N 0 0 472.574 4.549 50 30 JJEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnnn3-c3ccc(OC)cc3)sc2C1 ZINC000013137246 556367673 /nfs/dbraw/zinc/36/76/73/556367673.db2.gz UHDCRDZBFIVVMZ-HNNXBMFYSA-N 0 0 496.662 4.876 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000019770805 556368191 /nfs/dbraw/zinc/36/81/91/556368191.db2.gz NDLNEILXTKLSFL-IZHWHUGBSA-N 0 0 497.975 4.900 50 30 JJEARN CN(C)c1ccnc(SCc2c(C#N)c(N)c(C(=O)c3ccccc3)n2-c2ccccc2)c1C#N ZINC000019781567 556369545 /nfs/dbraw/zinc/36/95/45/556369545.db2.gz UEQJALZQJROIKW-UHFFFAOYSA-N 0 0 478.581 4.787 50 30 JJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1ccccc1F ZINC000019798442 556375948 /nfs/dbraw/zinc/37/59/48/556375948.db2.gz ZNIJEVKCFFYEBL-BATDWUPUSA-N 0 0 491.559 4.918 50 30 JJEARN CCN(CC)C(=O)c1c(C)nc(SCC(=O)NC2CCC(C)CC2)c(C#N)c1-c1ccco1 ZINC000032672360 556468610 /nfs/dbraw/zinc/46/86/10/556468610.db2.gz FUCRREPAFRWQTE-UHFFFAOYSA-N 0 0 468.623 4.791 50 30 JJEARN C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1nc2c3ccccc3oc2c(=O)[nH]1 ZINC000032741586 556481078 /nfs/dbraw/zinc/48/10/78/556481078.db2.gz DCZFGZNHBDBFFG-UHFFFAOYSA-N 0 0 475.530 4.739 50 30 JJEARN C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CCN(c2ccccc2Cl)CC1 ZINC000032819334 556503834 /nfs/dbraw/zinc/50/38/34/556503834.db2.gz KRFITFSKZWCDPX-INIZCTEOSA-N 0 0 482.934 4.616 50 30 JJEARN CCCCN1C(=O)CC[C@H](C(=O)OCc2cn3ccccc3c2C#N)[C@H]1c1ccccc1OC ZINC000032899042 556526671 /nfs/dbraw/zinc/52/66/71/556526671.db2.gz IGEALGKYWOANFC-HFZDXXHNSA-N 0 0 459.546 4.643 50 30 JJEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1 ZINC000032906988 556531434 /nfs/dbraw/zinc/53/14/34/556531434.db2.gz USOACVJYIUOIQJ-UHFFFAOYSA-N 0 0 460.481 4.501 50 30 JJEARN CC(=O)Nc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2C)cc1 ZINC000032943174 556553863 /nfs/dbraw/zinc/55/38/63/556553863.db2.gz NFIZJWPTFMDZHM-UHFFFAOYSA-N 0 0 453.546 4.875 50 30 JJEARN CC(=O)Nc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(F)cc2)cc1 ZINC000032943179 556554017 /nfs/dbraw/zinc/55/40/17/556554017.db2.gz SPTAGLFPULMLSQ-UHFFFAOYSA-N 0 0 457.509 4.706 50 30 JJEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCCO2)c1cccc(F)c1 ZINC000032943493 556555360 /nfs/dbraw/zinc/55/53/60/556555360.db2.gz NBMIZXBTATXUKG-UHFFFAOYSA-N 0 0 458.493 4.519 50 30 JJEARN CC(C)n1cc(C(=O)c2ccccc2OCC(=O)Nc2ccc(N3CCCCC3)cc2)cc(C#N)c1=O ZINC000032957958 556571738 /nfs/dbraw/zinc/57/17/38/556571738.db2.gz ZJSGSDXBOJKNPE-UHFFFAOYSA-N 0 0 498.583 4.540 50 30 JJEARN CCOc1ccc(Br)cc1[C@H]1C2=C(NC(C)=C1C(=O)OC)c1ccccc1C2=O ZINC000008590061 562942508 /nfs/dbraw/zinc/94/25/08/562942508.db2.gz IKSWBIGJQVISFW-LJQANCHMSA-N 0 0 454.320 4.589 50 30 JJEARN CCCCCCCCNC(=O)c1cccnc1SCC(=O)Nc1ccc(OC)cc1OC ZINC000008682965 562951675 /nfs/dbraw/zinc/95/16/75/562951675.db2.gz TVRLVDPMJNNZAQ-UHFFFAOYSA-N 0 0 459.612 4.920 50 30 JJEARN COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc(C(C)C)cc1 ZINC000008684452 562952111 /nfs/dbraw/zinc/95/21/11/562952111.db2.gz IVVPFLBIOATEEX-QFIPXVFZSA-N 0 0 458.624 4.738 50 30 JJEARN Cc1cc(SCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)nc2ccccc12 ZINC000013146769 562961734 /nfs/dbraw/zinc/96/17/34/562961734.db2.gz HMFWJFHEUWZSBQ-UHFFFAOYSA-N 0 0 482.631 4.525 50 30 JJEARN C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)CCCC4)c1ccc(Br)cc1 ZINC000008440166 569589992 /nfs/dbraw/zinc/58/99/92/569589992.db2.gz VGDYIBDYDIKKTR-BRJLIKDPSA-N 0 0 456.369 4.921 50 30 JJEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000008440818 569590107 /nfs/dbraw/zinc/59/01/07/569590107.db2.gz JGIPVBKTYNVJDE-FYYLOGMGSA-N 0 0 453.510 4.762 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000008441459 569590440 /nfs/dbraw/zinc/59/04/40/569590440.db2.gz SGCUAWMMHUEDKY-WVBBGBOVSA-N 0 0 477.557 4.556 50 30 JJEARN C=CCn1c(-c2ccc(OCC)cc2)cs/c1=N\N=C/c1cc(OC)c(OC)c(OC)c1 ZINC000008694282 569593000 /nfs/dbraw/zinc/59/30/00/569593000.db2.gz UNBLGOFYJAGURV-LNTLFROUSA-N 0 0 453.564 4.762 50 30 JJEARN O=C(Oc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)c1ccccc1 ZINC000008694745 569593362 /nfs/dbraw/zinc/59/33/62/569593362.db2.gz LCJFRKGWIYONOV-VFCFBJKWSA-N 0 0 485.592 4.517 50 30 JJEARN CCOc1nc(SCC(=O)Nc2ccc(C(C)=O)cc2)c(C#N)c(-c2ccccc2)c1C#N ZINC000008706699 569594475 /nfs/dbraw/zinc/59/44/75/569594475.db2.gz KLSHAJDAMNAXKK-UHFFFAOYSA-N 0 0 456.527 4.824 50 30 JJEARN C=CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)c1cn(CC)c2ccccc12 ZINC000057291696 569595846 /nfs/dbraw/zinc/59/58/46/569595846.db2.gz PUUABZZBJQSZFV-UHFFFAOYSA-N 0 0 489.601 4.604 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cccc(Br)c2)c1C ZINC000032971613 569603787 /nfs/dbraw/zinc/60/37/87/569603787.db2.gz NNOSSZGDGYONMQ-UHFFFAOYSA-N 0 0 497.441 4.746 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(OC)c(OC)c2)c1C ZINC000032972054 569604033 /nfs/dbraw/zinc/60/40/33/569604033.db2.gz HEJKHGIJYRZRSR-UHFFFAOYSA-N 0 0 463.582 4.552 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)Nc2cc(C)ccc2C)c1C ZINC000032972232 569604148 /nfs/dbraw/zinc/60/41/48/569604148.db2.gz NKEYSCHLJVSWJS-UHFFFAOYSA-N 0 0 493.608 4.561 50 30 JJEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2c(C)nn(C)c2C)c1 ZINC000032972326 569604241 /nfs/dbraw/zinc/60/42/41/569604241.db2.gz XLDYXNSFTUABSY-UHFFFAOYSA-N 0 0 475.593 4.519 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2cc(Cl)ccc2C)c(C)n1 ZINC000032972787 569604475 /nfs/dbraw/zinc/60/44/75/569604475.db2.gz VKXAKFPELRGCAN-UHFFFAOYSA-N 0 0 467.957 4.690 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)Nc2cccc(CC)c2)c(C)n1 ZINC000032972938 569604591 /nfs/dbraw/zinc/60/45/91/569604591.db2.gz KGNGHBDENFXGNV-UHFFFAOYSA-N 0 0 493.608 4.588 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2OCC)Nc2cc(C)ccc2OC)c(C)n1 ZINC000032973056 569604645 /nfs/dbraw/zinc/60/46/45/569604645.db2.gz VNCDFKOHRUOQEN-UHFFFAOYSA-N 0 0 463.582 4.715 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2cc(Cl)ccc2OC)c1C ZINC000032973202 569604736 /nfs/dbraw/zinc/60/47/36/569604736.db2.gz FRPMRSZPYWRWOT-UHFFFAOYSA-N 0 0 468.001 4.931 50 30 JJEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c(C)nn(CC)c2C)cc1 ZINC000032973242 569604787 /nfs/dbraw/zinc/60/47/87/569604787.db2.gz AGMKKAUFSRQTAP-UHFFFAOYSA-N 0 0 496.011 4.791 50 30 JJEARN CCc1cccc(NC(=NC(=O)c2cccc(OC)c2OC)NCCc2c(C)nn(CC)c2C)c1 ZINC000032973301 569604817 /nfs/dbraw/zinc/60/48/17/569604817.db2.gz PUMHFCHETVKYSD-UHFFFAOYSA-N 0 0 477.609 4.540 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(OC)cc2)c1C ZINC000032973305 569604847 /nfs/dbraw/zinc/60/48/47/569604847.db2.gz UKMWTTSWBQPNOX-UHFFFAOYSA-N 0 0 453.974 4.622 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Br)c1)Nc1cccc(C)c1 ZINC000032973605 569605030 /nfs/dbraw/zinc/60/50/30/569605030.db2.gz QHZNYZZWAYWFQQ-UHFFFAOYSA-N 0 0 468.399 4.548 50 30 JJEARN COc1ccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc32)cc1OC ZINC000032984342 569607405 /nfs/dbraw/zinc/60/74/05/569607405.db2.gz NVMQPWNWNCKALJ-UHFFFAOYSA-N 0 0 453.491 4.801 50 30 JJEARN COc1cc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc32)cc(OC)c1OC ZINC000032984344 569607506 /nfs/dbraw/zinc/60/75/06/569607506.db2.gz ZSDTZMLMQSAFOZ-UHFFFAOYSA-N 0 0 483.517 4.810 50 30 JJEARN COc1ccccc1C(=O)N1CCN(c2oc(-c3ccc(COc4ccccc4C)o3)nc2C#N)CC1 ZINC000033011642 569617133 /nfs/dbraw/zinc/61/71/33/569617133.db2.gz XGSJBJQDJVSOSL-UHFFFAOYSA-N 0 0 498.539 4.665 50 30 JJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1O ZINC000033324901 569623652 /nfs/dbraw/zinc/62/36/52/569623652.db2.gz UCXYUUHLPFGKDF-GYCJOSAFSA-N 0 0 462.502 4.673 50 30 JJEARN CC(C)(C)Nc1c(-c2ccccc2)nc2sc(N3CCN(Cc4ccccc4C#N)CC3)nn21 ZINC000064746798 569625900 /nfs/dbraw/zinc/62/59/00/569625900.db2.gz RMDDVHAMYCSETJ-UHFFFAOYSA-N 0 0 471.634 4.862 50 30 JJEARN CCOc1cccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccccc4)cnn32)c1O ZINC000064775567 569627584 /nfs/dbraw/zinc/62/75/84/569627584.db2.gz BESSMDQPNFKPFJ-HSZRJFAPSA-N 0 0 472.545 4.898 50 30 JJEARN C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c(S(=O)(=O)c3ccc(OC)cc3)csc21 ZINC000064798960 569630863 /nfs/dbraw/zinc/63/08/63/569630863.db2.gz KEKAFVLOSASKOA-SFHVURJKSA-N 0 0 485.583 4.637 50 30 JJEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1 ZINC000064798841 569630914 /nfs/dbraw/zinc/63/09/14/569630914.db2.gz XAFKPMBJCSDJDU-GOSISDBHSA-N 0 0 457.960 4.720 50 30 JJEARN C=CCOc1cc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(OC)cc4)csc32)ccc1OC ZINC000064799259 569631135 /nfs/dbraw/zinc/63/11/35/569631135.db2.gz AFEWVQKVTBLJSM-GOSISDBHSA-N 0 0 485.583 4.637 50 30 JJEARN C=CCOc1cc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(OC)cc4)csc32)ccc1OC ZINC000064799261 569631138 /nfs/dbraw/zinc/63/11/38/569631138.db2.gz AFEWVQKVTBLJSM-SFHVURJKSA-N 0 0 485.583 4.637 50 30 JJEARN C=CCN(CC(=O)N(Cc1ccco1)Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 ZINC000033825885 569635766 /nfs/dbraw/zinc/63/57/66/569635766.db2.gz CDHJGLSFYFOREP-UHFFFAOYSA-N 0 0 452.938 4.555 50 30 JJEARN C[C@@H](CCc1ccccc1)NC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000064838279 569637056 /nfs/dbraw/zinc/63/70/56/569637056.db2.gz KXNZNKZSLBZJBD-SFHVURJKSA-N 0 0 482.609 4.764 50 30 JJEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)NCc2ccc(F)cc2Cl)c1 ZINC000064838411 569637084 /nfs/dbraw/zinc/63/70/84/569637084.db2.gz DJXBXWOYWVJYEE-UHFFFAOYSA-N 0 0 492.963 4.735 50 30 JJEARN C[C@H](NC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1)c1ccccc1 ZINC000064838257 569637086 /nfs/dbraw/zinc/63/70/86/569637086.db2.gz DZSJCXCLGHWVIS-INIZCTEOSA-N 0 0 454.555 4.504 50 30 JJEARN O=C(Nc1ccccc1)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1cccc(Br)c1 ZINC000064874184 569641370 /nfs/dbraw/zinc/64/13/70/569641370.db2.gz JEMMQJYJRKHEHC-OAQYLSRUSA-N 0 0 463.335 4.920 50 30 JJEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)ccc1O ZINC000064874150 569641381 /nfs/dbraw/zinc/64/13/81/569641381.db2.gz FJAKNYRXJQHJBJ-JOCHJYFZSA-N 0 0 464.909 4.525 50 30 JJEARN COc1cccc(CC(=O)Nc2ccc(N3CCCN(Cc4ccccc4C#N)C3=O)cc2)c1 ZINC000034734372 569653668 /nfs/dbraw/zinc/65/36/68/569653668.db2.gz KJYWXXNZPMIBNR-UHFFFAOYSA-N 0 0 454.530 4.580 50 30 JJEARN N#Cc1cccc(CN2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)c1 ZINC000034755801 569656232 /nfs/dbraw/zinc/65/62/32/569656232.db2.gz RSXQYFVVTHCPMK-UHFFFAOYSA-N 0 0 461.516 4.967 50 30 JJEARN COc1ccc(/C=N/N2C(=O)[C@H]3Cc4c([nH]c5ccccc54)CN3[C@@H]2c2ccc(F)cc2)cc1 ZINC000034782572 569659279 /nfs/dbraw/zinc/65/92/79/569659279.db2.gz UJOBPXHXKSEWRU-VYFDOHQRSA-N 0 0 454.505 4.617 50 30 biogenic JJEARN COc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)c2cccc(C#N)c2)[C@@H](C)C1 ZINC000034813547 569662455 /nfs/dbraw/zinc/66/24/55/569662455.db2.gz UVELPIXHOLZLOA-SFHVURJKSA-N 0 0 452.514 4.597 50 30 JJEARN N#Cc1ccc(NC(=O)N[C@@H]2CCCC[C@@H]2NC(=O)c2csc(COc3ccccc3F)n2)cc1 ZINC000034906429 569670885 /nfs/dbraw/zinc/67/08/85/569670885.db2.gz QBWGALNELJGLIO-VQTJNVASSA-N 0 0 493.564 4.596 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2Cl)nc2nc(N(CC)CC)sc2c1=O ZINC000065320074 569674412 /nfs/dbraw/zinc/67/44/12/569674412.db2.gz QOPGMIALJQXVAR-UHFFFAOYSA-N 0 0 478.043 4.578 50 30 JJEARN COc1ccc(CN(C)CC(=O)Nc2cc(C(F)(F)F)ccc2SCCC#N)cc1F ZINC000065453189 569675528 /nfs/dbraw/zinc/67/55/28/569675528.db2.gz YSFKRFFMBDFSGD-UHFFFAOYSA-N 0 0 455.477 4.929 50 30 JJEARN CCN(CC)c1nc2sc(C(=O)[C@@H](C#N)c3nc(=O)c4c5c(sc4[nH]3)CCCC5)cc2s1 ZINC000065623233 569676447 /nfs/dbraw/zinc/67/64/47/569676447.db2.gz NVYUSUGATDSNQS-GFCCVEGCSA-N 0 0 483.644 4.871 50 30 JJEARN CC(=O)Nc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(C)cc2)cc1 ZINC000066437767 569677204 /nfs/dbraw/zinc/67/72/04/569677204.db2.gz HUPXSVXIYOHYOH-UHFFFAOYSA-N 0 0 453.546 4.875 50 30 JJEARN C=C[C@](C)(C[C@H]1O[C@@H](C#N)[C@@]23C(=O)CC[C@@H]2CC[C@@H](C)[C@@]13C)OS(=O)(=O)c1ccc(C)cc1 ZINC000071786311 569698207 /nfs/dbraw/zinc/69/82/07/569698207.db2.gz AZMSCFZMIXAZQB-FOFPVSHPSA-N 0 0 471.619 4.728 50 30 JJEARN COc1c2c(cc3c1C=C(C(=O)c1ccc(C)c(NC(=O)C4CCCC4)c1)N(C)CC3)OCO2 ZINC000079189288 569707091 /nfs/dbraw/zinc/70/70/91/569707091.db2.gz ICIIKZXFDLCKLP-UHFFFAOYSA-N 0 0 462.546 4.573 50 30 biogenic JJEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2nc(SCc3cccc(Cl)c3)[nH]c(=O)c21 ZINC000086057460 569717300 /nfs/dbraw/zinc/71/73/00/569717300.db2.gz HFUFVHUEWYNMTB-KRWDZBQOSA-N 0 0 453.951 4.755 50 30 JJEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c21 ZINC000086057378 569717330 /nfs/dbraw/zinc/71/73/30/569717330.db2.gz ZNWOAQSTTFERBL-MRXNPFEDSA-N 0 0 453.951 4.755 50 30 JJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)cc1OC ZINC000086057361 569717332 /nfs/dbraw/zinc/71/73/32/569717332.db2.gz OUTPGDDNTAXRRD-INIZCTEOSA-N 0 0 483.977 4.763 50 30 JJEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2nc(SCc3ccc(Cl)cc3)[nH]c(=O)c21 ZINC000086057554 569717492 /nfs/dbraw/zinc/71/74/92/569717492.db2.gz GUKJGNKLTNKNJR-KRWDZBQOSA-N 0 0 453.951 4.755 50 30 JJEARN CCOc1cc2c(C#N)c(N3CCOCC3)nc3c2c(n1)N[C@](C)(c1ccc2ccccc2c1)N3 ZINC000089991024 569720793 /nfs/dbraw/zinc/72/07/93/569720793.db2.gz WOXCUUBOQYXJNB-MHZLTWQESA-N 0 0 466.545 4.600 50 30 JJEARN C[C@@H]1Oc2ccc(NC(=O)c3ccc(C#N)cc3)cc2CN([C@@H]2CCCc3ccccc32)C1=O ZINC000035909046 569724439 /nfs/dbraw/zinc/72/44/39/569724439.db2.gz UTTAKQADOPULOA-AVRWGWEMSA-N 0 0 451.526 4.998 50 30 JJEARN O=c1nc(N2CCCCC2)ccn1C(/N=C(\c1ccccc1)N1CCCCC1)=C(Cl)Cl ZINC000095531848 569725360 /nfs/dbraw/zinc/72/53/60/569725360.db2.gz MOBCSSHMLJPDJS-SZXQPVLSSA-N 0 0 460.409 4.728 50 30 JJEARN CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F ZINC000095537668 569725998 /nfs/dbraw/zinc/72/59/98/569725998.db2.gz JKIBXEUXUXYAHU-UHFFFAOYSA-N 0 0 458.117 4.855 50 30 JJEARN COc1ccccc1-n1nc(-c2c(C)nc3c(OCc4ccc(C#N)cc4)cccn3c2=O)cc1C ZINC000035911525 569726769 /nfs/dbraw/zinc/72/67/69/569726769.db2.gz OAMVQCQPQZBQTQ-UHFFFAOYSA-N 0 0 477.524 4.623 50 30 JJEARN CCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(CC)cc2)n(C)c1=O ZINC000095597841 569728018 /nfs/dbraw/zinc/72/80/18/569728018.db2.gz AUPZHIMIUAYOQZ-UHFFFAOYSA-N 0 0 451.615 4.752 50 30 JJEARN C=CCn1c(SCc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)nnc1C(C)C ZINC000095925450 569730146 /nfs/dbraw/zinc/73/01/46/569730146.db2.gz UMPAFSNFDVWBIO-UHFFFAOYSA-N 0 0 450.564 4.539 50 30 JJEARN C=CCn1c(SCc2cccc(C(=O)N3CCN(CC)CC3)c2)nnc1-c1ccc(C)cc1 ZINC000095925551 569730280 /nfs/dbraw/zinc/73/02/80/569730280.db2.gz KTSFVECUBRWINU-UHFFFAOYSA-N 0 0 461.635 4.510 50 30 JJEARN CCCn1c(SCC(=O)Nc2ccccc2S[C@H](C)CC#N)nc2ccccc2c1=O ZINC000095953363 569731643 /nfs/dbraw/zinc/73/16/43/569731643.db2.gz CSJNQUVUEXUBHB-MRXNPFEDSA-N 0 0 452.605 4.932 50 30 JJEARN C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OCC)cc3)N(C)C2=O)cc1OC ZINC000096006211 569731794 /nfs/dbraw/zinc/73/17/94/569731794.db2.gz OBJKNCYAKBQWQJ-AULJNTNUSA-N 0 0 452.532 4.671 50 30 JJEARN CCOC(=O)CC(=O)CSc1nc(-c2ccc(OC)cc2OC)cc(-c2cccs2)c1C#N ZINC000096602339 569742672 /nfs/dbraw/zinc/74/26/72/569742672.db2.gz VPJATTGSCDFOML-UHFFFAOYSA-N 0 0 482.583 4.980 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000096793157 569743033 /nfs/dbraw/zinc/74/30/33/569743033.db2.gz JXOKECBCHXSVEU-QHCPKHFHSA-N 0 0 495.963 4.612 50 30 JJEARN CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=C\C(=O)c3cccc(N4CCOCC4)c3)o2)cc1 ZINC000096794647 569743189 /nfs/dbraw/zinc/74/31/89/569743189.db2.gz NQJAOMVEGDCZOU-UVTDQMKNSA-N 0 0 494.613 4.710 50 30 JJEARN CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)S/C1=N/c1ccc(OC)cc1 ZINC000097466957 569745240 /nfs/dbraw/zinc/74/52/40/569745240.db2.gz BSKROCSJHFIUCX-BBNBJWFKSA-N 0 0 480.327 4.629 50 30 JJEARN CCCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OCC)cc2)n(C)c1=O ZINC000097954637 569747720 /nfs/dbraw/zinc/74/77/20/569747720.db2.gz VMKTUQXJICMWTB-HXUWFJFHSA-N 0 0 481.641 4.834 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000097966996 569748021 /nfs/dbraw/zinc/74/80/21/569748021.db2.gz LDCVCJUYQHQLMI-VWLOTQADSA-N 0 0 487.556 4.515 50 30 JJEARN CCCCCCCCCC(=O)NCCN1CCN(c2nc(Cc3ccc(C)cc3)ns2)CC1 ZINC000098022846 569749682 /nfs/dbraw/zinc/74/96/82/569749682.db2.gz BNHKLGZUERZPAF-UHFFFAOYSA-N 0 0 471.715 4.816 50 30 JJEARN CCOc1cc(/C=C2/S/C(=N\c3cc(C)ccc3C)NC2=O)cc(I)c1O ZINC000098087424 569750647 /nfs/dbraw/zinc/75/06/47/569750647.db2.gz XGOQFOQNSUGUSR-LICLKQGHSA-N 0 0 494.354 4.904 50 30 JJEARN C#CCn1c2ccc(Br)cc2s/c1=N\C(=O)c1cccc(Br)c1 ZINC000100875261 569773541 /nfs/dbraw/zinc/77/35/41/569773541.db2.gz PUZFCNCEVDVVDM-JZJYNLBNSA-N 0 0 450.155 4.602 50 30 JJEARN CCCCCCCCN1C(=O)C(=CNc2sccc2C(=O)OC)C(=O)N(CCCC)C1=O ZINC000100167859 569754726 /nfs/dbraw/zinc/75/47/26/569754726.db2.gz CDHUJQQBSXVKAC-VLGSPTGOSA-N 0 0 463.600 4.782 50 30 JJEARN COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=Cc2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O ZINC000100202721 569755223 /nfs/dbraw/zinc/75/52/23/569755223.db2.gz BOABSLKXBBKUAQ-UQQQWYQISA-N 0 0 482.536 4.890 50 30 JJEARN COc1ccc(C(=O)C=CNc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 ZINC000100331612 569757570 /nfs/dbraw/zinc/75/75/70/569757570.db2.gz DCFIELGBKQRTCL-CCEZHUSRSA-N 0 0 452.532 4.622 50 30 JJEARN COC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000036257444 569758938 /nfs/dbraw/zinc/75/89/38/569758938.db2.gz YMPIHFNHDBLWMI-LFIBNONCSA-N 0 0 461.923 4.519 50 30 JJEARN COC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000036257493 569758964 /nfs/dbraw/zinc/75/89/64/569758964.db2.gz QKMOWSBTSVTVOB-LFIBNONCSA-N 0 0 495.475 4.885 50 30 JJEARN Cc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)o1 ZINC000100472075 569761840 /nfs/dbraw/zinc/76/18/40/569761840.db2.gz AHVNWLWYRUEBEM-STTRJGPESA-N 0 0 465.521 4.811 50 30 JJEARN C=CCOC[C@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036316413 569762832 /nfs/dbraw/zinc/76/28/32/569762832.db2.gz MJSRDIPCADFKHI-HSZRJFAPSA-N 0 0 477.605 4.764 50 30 JJEARN CCCCCCCCCCCCn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100666126 569766356 /nfs/dbraw/zinc/76/63/56/569766356.db2.gz LVJMAZKCIDSBFS-UHFFFAOYSA-N 0 0 453.631 4.981 50 30 JJEARN COC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccccc2C1=O ZINC000100822268 569771412 /nfs/dbraw/zinc/77/14/12/569771412.db2.gz YWTJEPCRMWGOPM-OLFWJLLRSA-N 0 0 488.565 4.967 50 30 JJEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CCCCCCC)C1=O ZINC000100854921 569772510 /nfs/dbraw/zinc/77/25/10/569772510.db2.gz CNIMAYIMOLMUNO-OBGWFSINSA-N 0 0 456.637 4.772 50 30 JJEARN CCCCOc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3cccs3)N(CC)C2=O)cc1OC ZINC000100974514 569778381 /nfs/dbraw/zinc/77/83/81/569778381.db2.gz PDRATZIZPNJYOY-FURWVBJJSA-N 0 0 480.633 4.617 50 30 JJEARN C[C@H](Nc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N)c1ccccc1 ZINC000036627790 569778956 /nfs/dbraw/zinc/77/89/56/569778956.db2.gz TZDAKOORWWTEJZ-SFHVURJKSA-N 0 0 450.564 4.951 50 30 JJEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)sc2C1 ZINC000036740725 569780579 /nfs/dbraw/zinc/78/05/79/569780579.db2.gz BWAWXJJYKPCWQC-QLXKLKPCSA-N 0 0 478.618 4.567 50 30 JJEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc21 ZINC000101061698 569780756 /nfs/dbraw/zinc/78/07/56/569780756.db2.gz JKHJZDMVBKOOSH-UXHLAJHPSA-N 0 0 471.609 4.815 50 30 JJEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1 ZINC000101069986 569781052 /nfs/dbraw/zinc/78/10/52/569781052.db2.gz ZDNZZTFOGKENAG-GHNGSUTGSA-N 0 0 455.333 4.528 50 30 JJEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1 ZINC000101101299 569782917 /nfs/dbraw/zinc/78/29/17/569782917.db2.gz ZZBDNECEBJEITQ-SELCWUDQSA-N 0 0 455.333 4.528 50 30 JJEARN COc1ccc(C[C@H]2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1 ZINC000101236958 569787761 /nfs/dbraw/zinc/78/77/61/569787761.db2.gz JPISQZYQKVUXRL-FQRUVTKNSA-N 0 0 497.469 4.960 50 30 JJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000101294060 569789906 /nfs/dbraw/zinc/78/99/06/569789906.db2.gz GGXBMUPDIYPJAT-HOGKFDNTSA-N 0 0 476.554 4.960 50 30 JJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000101294213 569790028 /nfs/dbraw/zinc/79/00/28/569790028.db2.gz BREPUYJROJMVCA-IXBTYZTBSA-N 0 0 474.538 4.658 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCCC[C@H]2c2nc3ccccc3s2)c1C#N ZINC000037474916 569791291 /nfs/dbraw/zinc/79/12/91/569791291.db2.gz CWMWMTZTNVXTND-UGKGYDQZSA-N 0 0 477.634 4.931 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000101313640 569792194 /nfs/dbraw/zinc/79/21/94/569792194.db2.gz DHCMYSOYSCKPFU-IIHDFJPDSA-N 0 0 471.509 4.790 50 30 JJEARN CCCCCCCCC(=O)Nc1cc2nc3[nH]c(=O)n(Cc4ccccc4)c(=O)c3nc2cc1C ZINC000101321704 569793432 /nfs/dbraw/zinc/79/34/32/569793432.db2.gz IBIYIOSJWUAEJE-UHFFFAOYSA-N 0 0 473.577 4.679 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@H](C)CC)N2[C@H]1c1ccccc1Cl ZINC000101389723 569795854 /nfs/dbraw/zinc/79/58/54/569795854.db2.gz VZIPGUDXTWMLSM-SZNDQCEHSA-N 0 0 459.999 4.949 50 30 JJEARN C=CCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(=O)c1ccccc1)CC2 ZINC000037606149 569798836 /nfs/dbraw/zinc/79/88/36/569798836.db2.gz PDRVBCBQLQBRPE-ZBLYBZFDSA-N 0 0 454.570 4.852 50 30 JJEARN CCN1C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)S/C1=N/c1ccccc1 ZINC000101510017 569801282 /nfs/dbraw/zinc/80/12/82/569801282.db2.gz GQHHRHLEWIIWCT-DDRRTAJHSA-N 0 0 480.327 4.629 50 30 JJEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S/C1=N/c1ccc(I)cc1 ZINC000101586806 569801541 /nfs/dbraw/zinc/80/15/41/569801541.db2.gz WKLXVZJPTSZBDU-LRWZUSMTSA-N 0 0 493.370 4.580 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1c(F)cccc1Cl ZINC000101922409 569807857 /nfs/dbraw/zinc/80/78/57/569807857.db2.gz JXGOACCDDLZCBJ-WHECPESLSA-N 0 0 475.944 4.578 50 30 JJEARN CCCCOc1ccccc1[C@@H]1C(C(=O)O[C@H](C)CC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 ZINC000102009582 569808920 /nfs/dbraw/zinc/80/89/20/569808920.db2.gz VVGKVIVMULHCIP-JLZXMEHYSA-N 0 0 483.605 4.820 50 30 JJEARN CCCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1)Cc1nnc(-c2ccco2)o1 ZINC000040024621 569814190 /nfs/dbraw/zinc/81/41/90/569814190.db2.gz WHQTUHBHGHPHEX-UHFFFAOYSA-N 0 0 476.512 4.599 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000102862666 569825116 /nfs/dbraw/zinc/82/51/16/569825116.db2.gz WKHKEJZXAPCLAA-LFVOPCPISA-N 0 0 480.517 4.702 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccco3)N2[C@@H]1c1ccccc1C ZINC000102917294 569826742 /nfs/dbraw/zinc/82/67/42/569826742.db2.gz MVARZSUJKNIKSI-HSZRJFAPSA-N 0 0 463.559 4.599 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000102928984 569827338 /nfs/dbraw/zinc/82/73/38/569827338.db2.gz LOEQCZJGVRRKNC-MOBKVPTQSA-N 0 0 493.357 4.783 50 30 JJEARN CCCCCCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H](C)CC)C[C@H]1C ZINC000102992491 569830763 /nfs/dbraw/zinc/83/07/63/569830763.db2.gz KQFGJLKHMDWPKO-SGIRGMQISA-N 0 0 457.659 4.559 50 30 JJEARN CCCCCCCCC(=O)N1CCC[C@@H]1C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1 ZINC000102995991 569831015 /nfs/dbraw/zinc/83/10/15/569831015.db2.gz IXZDOBSGPLWFKW-HXUWFJFHSA-N 0 0 457.644 4.951 50 30 JJEARN CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O ZINC000103026503 569831999 /nfs/dbraw/zinc/83/19/99/569831999.db2.gz WCIVNFMWQXNZPJ-RFBIWTDZSA-N 0 0 490.606 4.588 50 30 JJEARN 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QTNMWNAKBPVYFA-IBGZPJMESA-N 0 0 479.358 4.848 50 30 JJEARN COc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3)C2=O)cc1Cl ZINC000003041449 194215543 /nfs/dbraw/zinc/21/55/43/194215543.db2.gz GBHQDXSJWQXCJM-QLYXXIJNSA-N 0 0 450.951 4.586 50 30 JJEARN COc1cccc(-n2c3nc(SCC#N)n(-c4ccccc4C)c(=O)c3sc2=S)c1 ZINC000003026405 194211481 /nfs/dbraw/zinc/21/14/81/194211481.db2.gz JARREGDMSAGTKU-UHFFFAOYSA-N 0 0 452.586 4.900 50 30 JJEARN COc1ccc(-n2c(SCC#N)nc3c(sc(=S)n3-c3ccccc3)c2=O)c(OC)c1 ZINC000003018819 194208247 /nfs/dbraw/zinc/20/82/47/194208247.db2.gz GZNBVZMRGPNHFM-UHFFFAOYSA-N 0 0 468.585 4.600 50 30 JJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1I ZINC000003098434 194225565 /nfs/dbraw/zinc/22/55/65/194225565.db2.gz DTHCHYDTXBBYME-LJQANCHMSA-N 0 0 465.331 4.602 50 30 JJEARN COc1cc(-c2nnc(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)o2)cc(OC)c1OC ZINC000003222394 194242925 /nfs/dbraw/zinc/24/29/25/194242925.db2.gz FNMPIAAWVCSGQU-FYJGNVAPSA-N 0 0 481.574 4.735 50 30 JJEARN Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)Nc3ccccc3C#N)cc12 ZINC000003235705 194247287 /nfs/dbraw/zinc/24/72/87/194247287.db2.gz RDZWAQFRUOKUEM-UHFFFAOYSA-N 0 0 450.907 4.716 50 30 JJEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC ZINC000003271903 194258500 /nfs/dbraw/zinc/25/85/00/194258500.db2.gz PEFVCASRTRFPSB-UHFFFAOYSA-N 0 0 472.998 4.998 50 30 JJEARN N#Cc1cccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1 ZINC000003323422 194281906 /nfs/dbraw/zinc/28/19/06/194281906.db2.gz RLLIFPOZPSTMFZ-UHFFFAOYSA-N 0 0 497.882 4.653 50 30 JJEARN Cc1ccc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1NC(=O)c1ccco1 ZINC000003346099 194293356 /nfs/dbraw/zinc/29/33/56/194293356.db2.gz JACRJYVQXWNUQU-BUVRLJJBSA-N 0 0 458.514 4.878 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)n2Cc2ccco2)cc1 ZINC000003346241 194293453 /nfs/dbraw/zinc/29/34/53/194293453.db2.gz UGXBINLWACBCFA-UHFFFAOYSA-N 0 0 473.558 4.634 50 30 JJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CCCc2ccccc21 ZINC000003360305 194299998 /nfs/dbraw/zinc/29/99/98/194299998.db2.gz OCAOVLRBAOJWJL-UHFFFAOYSA-N 0 0 454.983 4.768 50 30 JJEARN C=CCN(C(=O)CCc1ccc(OC)c(OC)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000003371889 194305842 /nfs/dbraw/zinc/30/58/42/194305842.db2.gz PDLHAHAPPGGRBW-UHFFFAOYSA-N 0 0 453.520 4.887 50 30 JJEARN COc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(C#N)c3)n2-c2ccccc2)c1 ZINC000003408579 194314772 /nfs/dbraw/zinc/31/47/72/194314772.db2.gz HTYWQUOTVKPYRS-QGZVFWFLSA-N 0 0 455.543 4.934 50 30 JJEARN CCOc1ccc(/C=N/N2C(=O)c3ccccc3N[C@@]2(C)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000003663794 194356073 /nfs/dbraw/zinc/35/60/73/194356073.db2.gz HRPIMPBBDROFET-HLHNIQGOSA-N 0 0 460.490 4.777 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(F)cc2)nc1C ZINC000003655754 194352911 /nfs/dbraw/zinc/35/29/11/194352911.db2.gz CPVZIYKWSBMCEJ-LJQANCHMSA-N 0 0 494.475 4.929 50 30 JJEARN O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(N2CCOCC2)cc1 ZINC000004003430 194368656 /nfs/dbraw/zinc/36/86/56/194368656.db2.gz 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XRDBPSYUBHRSQJ-WSNNEZGNSA-N 0 0 494.632 4.632 50 30 JJEARN CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000004765795 194397145 /nfs/dbraw/zinc/39/71/45/194397145.db2.gz NONKJJDOEACDMI-DQXHVOOISA-N 0 0 495.616 4.964 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(C)s1 ZINC000004766235 194397439 /nfs/dbraw/zinc/39/74/39/194397439.db2.gz RZTXYKIQRPAKGN-WRPOGVCQSA-N 0 0 471.619 4.936 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(C)s1 ZINC000004767117 194397794 /nfs/dbraw/zinc/39/77/94/194397794.db2.gz WLIQMUJDCKXAOQ-MCVWCKRISA-N 0 0 457.592 4.545 50 30 JJEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccccc3[nH]2)c1 ZINC000006101352 194412726 /nfs/dbraw/zinc/41/27/26/194412726.db2.gz QMIPNRGHMQODFZ-UHFFFAOYSA-N 0 0 496.976 4.859 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000006320607 194424627 /nfs/dbraw/zinc/42/46/27/194424627.db2.gz UNQUGDXIWRMMHQ-QFIPXVFZSA-N 0 0 456.454 4.905 50 30 JJEARN CCN1C(=O)/C(=C\c2ccc(N(C)C)c(Br)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000008400358 194441689 /nfs/dbraw/zinc/44/16/89/194441689.db2.gz PDRRHSQLXYHKDW-XFKFKZEQSA-N 0 0 488.407 4.926 50 30 JJEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@H]3c2cccs2)cc1OC ZINC000008430354 194444794 /nfs/dbraw/zinc/44/47/94/194444794.db2.gz NPSVEBMPSUJKIU-UPCLLVRISA-N 0 0 453.560 4.690 50 30 JJEARN CCOc1cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc(Br)c1OCC ZINC000008437419 194446830 /nfs/dbraw/zinc/44/68/30/194446830.db2.gz ZYPQSQONEYKDDM-FQEVSTJZSA-N 0 0 498.373 4.988 50 30 JJEARN Cc1ccc(C)c(N2C(=O)CS/C2=N\N=C2/c3ccccc3N(Cc3ccccc3)C2=O)c1 ZINC000008446285 194450575 /nfs/dbraw/zinc/45/05/75/194450575.db2.gz MLRWVQUEUXCRLD-PGLQSTNSSA-N 0 0 454.555 4.690 50 30 JJEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)c1C#N ZINC000009201564 194592022 /nfs/dbraw/zinc/59/20/22/194592022.db2.gz VYKYVEIDMOVWJL-LJQANCHMSA-N 0 0 469.998 4.726 50 30 JJEARN Cc1nn(-c2ccc(C)cc2)c2c1[C@@H](c1ccc(C#N)cc1)[C@H](NC(=O)c1cccc(C)c1)C(=O)N2 ZINC000009634364 194835975 /nfs/dbraw/zinc/83/59/75/194835975.db2.gz WEJWJYKOGHVHKZ-FTJBHMTQSA-N 0 0 475.552 4.552 50 30 JJEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2C1 ZINC000009908180 195019165 /nfs/dbraw/zinc/01/91/65/195019165.db2.gz LJADCZUYYVVDSS-OAHLLOKOSA-N 0 0 468.579 4.768 50 30 JJEARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1ccccc1C#N ZINC000012602591 195047607 /nfs/dbraw/zinc/04/76/07/195047607.db2.gz UZUKUSJOGVDKFM-UHFFFAOYSA-N 0 0 459.487 4.545 50 30 JJEARN N#CCCN(C(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccccc1 ZINC000012609907 195053754 /nfs/dbraw/zinc/05/37/54/195053754.db2.gz MWXOYNXQIIKNGY-UHFFFAOYSA-N 0 0 459.600 4.959 50 30 JJEARN O=C(NCc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)C=Cc2ccccc2)CC1 ZINC000012624530 195058855 /nfs/dbraw/zinc/05/88/55/195058855.db2.gz KVYQWKGWVIKMAU-NTCAYCPXSA-N 0 0 452.498 4.875 50 30 JJEARN CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OCC#N ZINC000012628104 195060612 /nfs/dbraw/zinc/06/06/12/195060612.db2.gz MNNWJSWGOAFJBW-JAIQZWGSSA-N 0 0 485.949 4.625 50 30 JJEARN COc1ccc(/C(=N\OC(=O)c2ccccc2)c2nccc3cc(OC)c(OC)cc32)cc1OC ZINC000012661472 195081052 /nfs/dbraw/zinc/08/10/52/195081052.db2.gz PWYOLDPRJSMSOC-XLVZBRSZSA-N 0 0 472.497 4.879 50 30 biogenic JJEARN Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1 ZINC000012786828 195128728 /nfs/dbraw/zinc/12/87/28/195128728.db2.gz ROAGGXIKBUOYOA-UHFFFAOYSA-N 0 0 480.616 4.898 50 30 JJEARN COc1ccc(CCNc2nc(Cl)c(C#N)c3c2CN(Cc2ccccc2)CC3)cc1OC ZINC000020812952 195228852 /nfs/dbraw/zinc/22/88/52/195228852.db2.gz VOBCHHDGZHFOIH-UHFFFAOYSA-N 0 0 462.981 4.837 50 30 JJEARN CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc(-c3ccco3)c2CS1 ZINC000020840396 195230158 /nfs/dbraw/zinc/23/01/58/195230158.db2.gz HGTVASIJTSGWKX-UHFFFAOYSA-N 0 0 458.587 4.744 50 30 aggregator JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N(CCC)CC(F)F)ccc1Cl ZINC000058175583 195371648 /nfs/dbraw/zinc/37/16/48/195371648.db2.gz QSOOFRJNVYAIAB-UHFFFAOYSA-N 0 0 456.942 4.839 50 30 JJEARN CC[C@@H]1CCc2nc(NC(=O)C3CCN(c4oc(-c5ccco5)nc4C#N)CC3)sc2C1 ZINC000059317996 195397630 /nfs/dbraw/zinc/39/76/30/195397630.db2.gz MSIYNZBYEUWXJS-CQSZACIVSA-N 0 0 451.552 4.633 50 30 JJEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000096309649 130057579 /nfs/dbraw/zinc/05/75/79/130057579.db2.gz WJPRRPKPLASWDU-XMMPIXPASA-N 0 0 487.556 4.578 50 30 JJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4F)nn32)cc1OC ZINC000096319736 130064598 /nfs/dbraw/zinc/06/45/98/130064598.db2.gz PXXHXEMIEOWDOG-JOCHJYFZSA-N 0 0 466.538 4.749 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000096321723 130064896 /nfs/dbraw/zinc/06/48/96/130064896.db2.gz XIJYOLZALSPMFY-NRFANRHFSA-N 0 0 486.355 4.867 50 30 JJEARN C=CCOc1c(Br)cc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000096472160 130096427 /nfs/dbraw/zinc/09/64/27/130096427.db2.gz YAEUZRZVDLHQMZ-SXGWCWSVSA-N 0 0 463.715 4.773 50 30 JJEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)ccc1OC(C)C ZINC000102377725 130124864 /nfs/dbraw/zinc/12/48/64/130124864.db2.gz RJDNMABUOIBSJK-SBXHHDGASA-N 0 0 487.512 4.707 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102432392 130130167 /nfs/dbraw/zinc/13/01/67/130130167.db2.gz ASIWCHLKGXAQAV-YDJIHCHBSA-N 0 0 464.345 4.769 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1OC ZINC000102434642 130130664 /nfs/dbraw/zinc/13/06/64/130130664.db2.gz WXVMLHVBLOLNKN-NPJIAGGLSA-N 0 0 497.588 4.505 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OCC ZINC000102491337 130145427 /nfs/dbraw/zinc/14/54/27/130145427.db2.gz MJMGWGQQRRHUSB-NXLSWJSLSA-N 0 0 458.514 4.501 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102493684 130148244 /nfs/dbraw/zinc/14/82/44/130148244.db2.gz CMDDMORYSRSDPF-IUKMQXEJSA-N 0 0 489.524 4.737 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102501655 130155528 /nfs/dbraw/zinc/15/55/28/130155528.db2.gz JSWPHRRZJBMEKQ-NXLSWJSLSA-N 0 0 458.514 4.501 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102507378 130161787 /nfs/dbraw/zinc/16/17/87/130161787.db2.gz ZPGISTMXJNRMKA-ZHHPLPSFSA-N 0 0 451.563 4.759 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102507874 130162093 /nfs/dbraw/zinc/16/20/93/130162093.db2.gz QATSRKOTWLCNHS-MRJHHRETSA-N 0 0 464.543 4.794 50 30 JJEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102510882 130164986 /nfs/dbraw/zinc/16/49/86/130164986.db2.gz MQXVEOQTLOVZBZ-MOBKVPTQSA-N 0 0 472.522 4.940 50 30 JJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000102512931 130166195 /nfs/dbraw/zinc/16/61/95/130166195.db2.gz IVSQCNDTPMWTQE-SBXHHDGASA-N 0 0 459.546 4.527 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000102514377 130167608 /nfs/dbraw/zinc/16/76/08/130167608.db2.gz HRBHLIJLIAYKEB-JLPDLQRYSA-N 0 0 499.563 4.657 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000102514536 130168250 /nfs/dbraw/zinc/16/82/50/130168250.db2.gz XZBDBZHRPCMKAI-AYWGPLOBSA-N 0 0 479.964 4.756 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102531349 130184845 /nfs/dbraw/zinc/18/48/45/130184845.db2.gz XCIUAQWYOOZZND-YDJIHCHBSA-N 0 0 468.303 4.673 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000102534222 130188513 /nfs/dbraw/zinc/18/85/13/130188513.db2.gz YQORIEVFHQYPCS-HOGKFDNTSA-N 0 0 493.903 4.664 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102551916 130204010 /nfs/dbraw/zinc/20/40/10/130204010.db2.gz YQNDXVLMXAGQEQ-CJJGVWJISA-N 0 0 485.536 4.869 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102705583 130251217 /nfs/dbraw/zinc/25/12/17/130251217.db2.gz LIUBHCCTTHWJQF-IUKMQXEJSA-N 0 0 481.589 4.887 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000102705586 130251587 /nfs/dbraw/zinc/25/15/87/130251587.db2.gz QCFFJNMTZAFAFV-YDJIHCHBSA-N 0 0 492.553 4.572 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000102735242 130279828 /nfs/dbraw/zinc/27/98/28/130279828.db2.gz NRMQHOGQBHVZPJ-SOIUSXPSSA-N 0 0 470.481 4.540 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000102735246 130279835 /nfs/dbraw/zinc/27/98/35/130279835.db2.gz NRMQHOGQBHVZPJ-CIKQMSCWSA-N 0 0 470.481 4.540 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000102799343 130308082 /nfs/dbraw/zinc/30/80/82/130308082.db2.gz RUYKJWRKHUTMFU-NHFXJNLRSA-N 0 0 476.554 4.871 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(OC)cc2)nc1C ZINC000102800223 130309412 /nfs/dbraw/zinc/30/94/12/130309412.db2.gz XRHGYXJMTPCNQW-YDJIHCHBSA-N 0 0 492.553 4.572 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000102801178 130310109 /nfs/dbraw/zinc/31/01/09/130310109.db2.gz VAYMBQJRERSISI-JBCNATCCSA-N 0 0 494.569 4.802 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000102806078 130313143 /nfs/dbraw/zinc/31/31/43/130313143.db2.gz IRMUPKQSZHRSNY-IUKMQXEJSA-N 0 0 488.540 4.510 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102859812 130329998 /nfs/dbraw/zinc/32/99/98/130329998.db2.gz VRKFRDOFABPTKA-YDJIHCHBSA-N 0 0 452.507 4.924 50 30 JJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102878668 130352811 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/nfs/dbraw/zinc/37/12/48/130371248.db2.gz GMFJLMYKACQEGS-SBXHHDGASA-N 0 0 474.513 4.963 50 30 JJEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000102892888 130375422 /nfs/dbraw/zinc/37/54/22/130375422.db2.gz AYHZSZXMUZDMDY-NPJIAGGLSA-N 0 0 490.987 4.902 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 ZINC000102896605 130378741 /nfs/dbraw/zinc/37/87/41/130378741.db2.gz WZCFADFLHRZCFW-SBXHHDGASA-N 0 0 475.928 4.776 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1C ZINC000102929115 130404387 /nfs/dbraw/zinc/40/43/87/130404387.db2.gz YNCSEFXCJZBXQX-MOBKVPTQSA-N 0 0 493.357 4.783 50 30 JJEARN CCCCCCCCC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2)C1 ZINC000103054298 130467590 /nfs/dbraw/zinc/46/75/90/130467590.db2.gz QYNDBSGYZNFEBE-UBFVSLLYSA-N 0 0 469.670 4.833 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 ZINC000019760866 517524226 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0 0 461.518 4.934 50 30 JJEARN C/C(=N\OCc1nc2ccccc2c(=O)n1N=Cc1c[nH]nc1-c1ccc(C)cc1)c1ccccc1 ZINC000009057731 518471956 /nfs/dbraw/zinc/47/19/56/518471956.db2.gz QTYJKHHRZKEPPG-PMTMXHHCSA-N 0 0 476.540 4.918 50 30 JJEARN CC(C)(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O ZINC000008990772 518593003 /nfs/dbraw/zinc/59/30/03/518593003.db2.gz GSJSEIYQPAZTQA-LSCVHKIXSA-N 0 0 459.292 4.883 50 30 JJEARN C=C(C)COc1c(I)cc(/C=C2/N=C(c3ccccc3)OC2=O)cc1OC ZINC000002844939 518610863 /nfs/dbraw/zinc/61/08/63/518610863.db2.gz CWGMPTVIXBKZMQ-LICLKQGHSA-N 0 0 475.282 4.599 50 30 JJEARN C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3ccc(C(=O)OC)cc3)c(C)c2cc1Cl ZINC000009340912 518611996 /nfs/dbraw/zinc/61/19/96/518611996.db2.gz QCBVBSRLDOOSFL-UHFFFAOYSA-N 0 0 455.894 4.678 50 30 JJEARN C=C(C)COc1ccc2c(C)c(CC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(=O)oc2c1 ZINC000009184461 518615661 /nfs/dbraw/zinc/61/56/61/518615661.db2.gz AWFOVYROPPLZBS-UHFFFAOYSA-N 0 0 481.976 4.762 50 30 JJEARN C=C(C)Cn1c(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)[C@H](C)C2)cc2ccoc21 ZINC000035844088 518639254 /nfs/dbraw/zinc/63/92/54/518639254.db2.gz RLNDPRXAFOJTDJ-MRXNPFEDSA-N 0 0 459.468 4.816 50 30 JJEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccncc1 ZINC000016807864 518640696 /nfs/dbraw/zinc/64/06/96/518640696.db2.gz JZKGMUVQBNWUBZ-UHFFFAOYSA-N 0 0 458.385 4.718 50 30 JJEARN C=CCC(O)(CC=C)[C@H](CCSC)NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000008722779 518688643 /nfs/dbraw/zinc/68/86/43/518688643.db2.gz CLTXNAGJQHVMHB-QFIPXVFZSA-N 0 0 454.661 4.963 50 30 JJEARN C=CCC[C@@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309426 518713352 /nfs/dbraw/zinc/71/33/52/518713352.db2.gz KAJHCCPNMSSLLJ-VWNXMTODSA-N 0 0 468.663 4.685 50 30 JJEARN C=CCC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036304345 518716394 /nfs/dbraw/zinc/71/63/94/518716394.db2.gz NMAXJQZXEAHWGA-HSZRJFAPSA-N 0 0 465.594 4.757 50 30 JJEARN C=CCC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)Cc1ccco1 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477.634 4.884 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccccc2C#N)nc2scc(-c3ccccc3)c2c1=O ZINC000009507122 519224575 /nfs/dbraw/zinc/22/45/75/519224575.db2.gz IZTOCZNGDPRQHU-UHFFFAOYSA-N 0 0 458.568 4.913 50 30 JJEARN C=CCn1c(SCC(=O)c2ccc(Br)s2)nnc1-c1ccc(OC)cc1 ZINC000009884287 519231535 /nfs/dbraw/zinc/23/15/35/519231535.db2.gz ALMDQTXNGDKWRP-UHFFFAOYSA-N 0 0 450.383 4.939 50 30 JJEARN C=CCn1c(SCCC(=O)Nc2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000009262835 519233216 /nfs/dbraw/zinc/23/32/16/519233216.db2.gz MJFDNDKEACSJAY-QFIPXVFZSA-N 0 0 463.607 4.712 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)N2CCNC2=O)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc21 ZINC000009724211 519250087 /nfs/dbraw/zinc/25/00/87/519250087.db2.gz BMRKYEYQLHYBCQ-SFHVURJKSA-N 0 0 498.612 4.687 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCCCC3 ZINC000003483417 519251949 /nfs/dbraw/zinc/25/19/49/519251949.db2.gz ZXXLWAFSHRKBRX-AWEZNQCLSA-N 0 0 483.615 4.761 50 30 JJEARN C=CCn1c(S[C@H](C(=O)N(C)C)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000009125944 519255018 /nfs/dbraw/zinc/25/50/18/519255018.db2.gz XWWPHJYVIPVINI-YWZLYKJASA-N 0 0 453.633 4.690 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1ccc(Br)cc1 ZINC000003399578 519256455 /nfs/dbraw/zinc/25/64/55/519256455.db2.gz RJXOVFNSBFGTPR-CQSZACIVSA-N 0 0 468.380 4.885 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2sc(C)c(C)c2c1=O ZINC000002619528 519256720 /nfs/dbraw/zinc/25/67/20/519256720.db2.gz GFDGDYWMKZHZLC-GFCCVEGCSA-N 0 0 478.983 4.942 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCCC3 ZINC000003516204 519257763 /nfs/dbraw/zinc/25/77/63/519257763.db2.gz KLNDZDKYVKMGRU-CQSZACIVSA-N 0 0 455.605 4.651 50 30 JJEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2cccc(Cl)c2C)c1C ZINC000021807256 519270796 /nfs/dbraw/zinc/27/07/96/519270796.db2.gz DWHWKKKUWADBFP-UHFFFAOYSA-N 0 0 461.953 4.586 50 30 JJEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006074060 519368527 /nfs/dbraw/zinc/36/85/27/519368527.db2.gz IMNFLFPNACHJLM-XPWALMASSA-N 0 0 487.350 4.756 50 30 JJEARN CC(C)CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 ZINC000021722603 519733204 /nfs/dbraw/zinc/73/32/04/519733204.db2.gz XPUSKCODFKIIDU-VWLOTQADSA-N 0 0 451.592 4.807 50 30 JJEARN CC(C)Oc1ccc(Br)cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N ZINC000005296698 519778404 /nfs/dbraw/zinc/77/84/04/519778404.db2.gz DMKSJLWOPIKBRV-UHFFFAOYSA-N 0 0 450.296 4.556 50 30 JJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009244194 519778522 /nfs/dbraw/zinc/77/85/22/519778522.db2.gz AMFRQXWVYOVOQD-HSZRJFAPSA-N 0 0 473.485 4.556 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1OC ZINC000002926054 519973453 /nfs/dbraw/zinc/97/34/53/519973453.db2.gz HCHKCCLJGDAONV-HRFSGMKKSA-N 0 0 491.584 4.645 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(F)c1 ZINC000002757524 519973996 /nfs/dbraw/zinc/97/39/96/519973996.db2.gz AGXGFYUHDQTNHK-FQRUVTKNSA-N 0 0 479.548 4.776 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(OC)ccc1OC ZINC000019770467 519974198 /nfs/dbraw/zinc/97/41/98/519974198.db2.gz AIYPMBVMQIOSCZ-HRFSGMKKSA-N 0 0 491.584 4.645 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(F)c1 ZINC000002757522 519974401 /nfs/dbraw/zinc/97/44/01/519974401.db2.gz AGXGFYUHDQTNHK-RXFWQSSRSA-N 0 0 479.548 4.776 50 30 JJEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000001880541 520053354 /nfs/dbraw/zinc/05/33/54/520053354.db2.gz ZZZWWGCDVZQSIQ-LQKURTRISA-N 0 0 473.537 4.657 50 30 JJEARN CCCCCCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(OC)c3)S2)cc1OC ZINC000012042396 520103044 /nfs/dbraw/zinc/10/30/44/520103044.db2.gz KZPHPPSZAUNLQZ-OINMWHHXSA-N 0 0 469.607 4.827 50 30 JJEARN CCCNc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)s1 ZINC000021741014 520200405 /nfs/dbraw/zinc/20/04/05/520200405.db2.gz WMKGFWRSMOASAV-UHFFFAOYSA-N 0 0 458.588 4.568 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 ZINC000020561323 520211005 /nfs/dbraw/zinc/21/10/05/520211005.db2.gz HXJHCWJNVLFCEK-FIMBPPNMSA-N 0 0 473.569 4.920 50 30 JJEARN CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1 ZINC000009458822 520257582 /nfs/dbraw/zinc/25/75/82/520257582.db2.gz LBZBTJRNMDNGCU-RUZDIDTESA-N 0 0 495.572 4.642 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009160401 520331497 /nfs/dbraw/zinc/33/14/97/520331497.db2.gz SDJYAXXVVASPJS-RUZDIDTESA-N 0 0 488.540 4.666 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000009464675 520331966 /nfs/dbraw/zinc/33/19/66/520331966.db2.gz VZLOJHSRTHCLJH-HSZRJFAPSA-N 0 0 478.501 4.659 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000009411199 520332131 /nfs/dbraw/zinc/33/21/31/520332131.db2.gz ZNXUMLSZDWNUDF-DEOSSOPVSA-N 0 0 488.540 4.666 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000009274476 520422088 /nfs/dbraw/zinc/42/20/88/520422088.db2.gz JWJSBAKAJRFZOI-XMMPIXPASA-N 0 0 458.514 4.658 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009461232 520432112 /nfs/dbraw/zinc/43/21/12/520432112.db2.gz XKFBJGBYHOUGTR-QHCPKHFHSA-N 0 0 462.502 4.872 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009424983 520466804 /nfs/dbraw/zinc/46/68/04/520466804.db2.gz GFFMRZOELPOCND-WXTAPIANSA-N 0 0 484.552 4.972 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009273442 520467725 /nfs/dbraw/zinc/46/77/25/520467725.db2.gz HYAGZLUQSRGZFQ-XMMPIXPASA-N 0 0 458.514 4.658 50 30 JJEARN CCOC(=O)C1=C(C)N=C2SCCCN2[C@@H]1c1cccc(NC(=O)Nc2ccc(C#N)cc2)c1 ZINC000016613993 520479068 /nfs/dbraw/zinc/47/90/68/520479068.db2.gz GCNPXHDOISXULW-JOCHJYFZSA-N 0 0 475.574 4.889 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001129888 520498427 /nfs/dbraw/zinc/49/84/27/520498427.db2.gz DFKOZCCNCLRCPQ-UZUQRXQVSA-N 0 0 450.466 4.659 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1coc2ccccc2c1=O ZINC000000717511 520499690 /nfs/dbraw/zinc/49/96/90/520499690.db2.gz BSWUDWZNHPCJCI-CMJOXMDJSA-N 0 0 461.539 4.779 50 30 JJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(O)c(I)c2)C1=O ZINC000006173524 520539498 /nfs/dbraw/zinc/53/94/98/520539498.db2.gz AXQDSEFFEKRNDA-WJDWOHSUSA-N 0 0 493.322 4.540 50 30 JJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc3c(cc2Br)OCO3)C1=O ZINC000006173521 520539533 /nfs/dbraw/zinc/53/95/33/520539533.db2.gz XYBSALDLJQQQIE-MFOYZWKCSA-N 0 0 474.332 4.721 50 30 JJEARN CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000009009345 520545002 /nfs/dbraw/zinc/54/50/02/520545002.db2.gz KFZAWYGJSXAKCC-JOCHJYFZSA-N 0 0 484.559 4.710 50 30 JJEARN CCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1OCc1ccc(C(=O)OC)o1 ZINC000009284546 520620636 /nfs/dbraw/zinc/62/06/36/520620636.db2.gz YCDQYZWVZVNMIS-XBXARRHUSA-N 0 0 450.443 4.669 50 30 JJEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000009331722 520647887 /nfs/dbraw/zinc/64/78/87/520647887.db2.gz RSBMHTXUJUNNGX-YDJIHCHBSA-N 0 0 491.813 4.866 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O ZINC000009113406 520775413 /nfs/dbraw/zinc/77/54/13/520775413.db2.gz OXXOALLMTDZTMY-OPAMFIHVSA-N 0 0 489.996 4.771 50 30 biogenic JJEARN CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O ZINC000009246575 520781537 /nfs/dbraw/zinc/78/15/37/520781537.db2.gz WMPHJDNKUVNDMC-HJPURHCSSA-N 0 0 467.949 4.979 50 30 JJEARN CCOc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)c(OC)c2)C3)ccc1O ZINC000033321144 520786849 /nfs/dbraw/zinc/78/68/49/520786849.db2.gz YOCMAWAFLISKBV-GYCJOSAFSA-N 0 0 462.502 4.760 50 30 JJEARN CCOC(=O)COc1cc(-c2ccccc2)nc2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc21 ZINC000033292702 520797870 /nfs/dbraw/zinc/79/78/70/520797870.db2.gz XVPDLZYXAWMJKX-UHFFFAOYSA-N 0 0 487.537 4.516 50 30 JJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000016393884 520812987 /nfs/dbraw/zinc/81/29/87/520812987.db2.gz CCJBJDJRNYQRKF-SSOJOUAXSA-N 0 0 485.565 4.872 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000004146420 520823369 /nfs/dbraw/zinc/82/33/69/520823369.db2.gz YBAYLPQHMSKZGH-WVMBUTMQSA-N 0 0 465.571 4.538 50 30 JJEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1 ZINC000019848629 520823617 /nfs/dbraw/zinc/82/36/17/520823617.db2.gz ZWGWMZAXDWTNAQ-DEOSSOPVSA-N 0 0 460.530 4.985 50 30 JJEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccc(OCc3ccccc3)c(OC)c2)cc1 ZINC000016789660 520823850 /nfs/dbraw/zinc/82/38/50/520823850.db2.gz RQXSRKJGNSNSNX-WGOQTCKBSA-N 0 0 475.574 4.798 50 30 JJEARN CCOc1ccc(-n2c(SCC#N)nc3c(sc(=S)n3-c3ccccc3)c2=O)cc1 ZINC000003018718 520833904 /nfs/dbraw/zinc/83/39/04/520833904.db2.gz SHVROBBAQCFRGZ-UHFFFAOYSA-N 0 0 452.586 4.982 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)c(OCC)c2)cc1C ZINC000009019950 520859906 /nfs/dbraw/zinc/85/99/06/520859906.db2.gz VPMSNTOWAIOQIU-RUZDIDTESA-N 0 0 497.588 4.893 50 30 JJEARN CCOc1ccc(C(=O)C2=CN(c3ccc(NC(C)=O)cc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984459 520885092 /nfs/dbraw/zinc/88/50/92/520885092.db2.gz IWBFGTQJZIYGCQ-UHFFFAOYSA-N 0 0 480.517 4.833 50 30 JJEARN CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(C3SCCS3)cc2)cc1 ZINC000009792242 521028327 /nfs/dbraw/zinc/02/83/27/521028327.db2.gz REZFZSSMWPNNNM-UHFFFAOYSA-N 0 0 456.589 4.668 50 30 JJEARN CCOc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c(C)nn(C)c2C)cc1 ZINC000032973495 521030802 /nfs/dbraw/zinc/03/08/02/521030802.db2.gz KCOJDRWHIFCVBH-UHFFFAOYSA-N 0 0 453.974 4.530 50 30 JJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009375319 521035595 /nfs/dbraw/zinc/03/55/95/521035595.db2.gz SBWVSLUBNOQJKG-DEOSSOPVSA-N 0 0 459.498 4.885 50 30 JJEARN CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C#N)c3)c2)cc1 ZINC000002637702 521130015 /nfs/dbraw/zinc/13/00/15/521130015.db2.gz RIGHNJJZTAGGGL-UHFFFAOYSA-N 0 0 455.923 4.663 50 30 JJEARN CCCC[C@H](CC)CNC1=C(NC(=O)c2ccc(Br)o2)C(=O)c2ccccc2C1=O ZINC000013425574 521178480 /nfs/dbraw/zinc/17/84/80/521178480.db2.gz ZGJMKIOQKZPHQH-AWEZNQCLSA-N 0 0 473.367 4.869 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000009472406 521236136 /nfs/dbraw/zinc/23/61/36/521236136.db2.gz UTHGVGKNBCKVNS-HSZRJFAPSA-N 0 0 465.477 4.913 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009019981 521239084 /nfs/dbraw/zinc/23/90/84/521239084.db2.gz FJCXSSBVWIJWOZ-XMMPIXPASA-N 0 0 458.514 4.576 50 30 JJEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@H]3c2ccc(C)o2)cc1OC ZINC000009434984 521240804 /nfs/dbraw/zinc/24/08/04/521240804.db2.gz GKXUEDJSVQLJSD-SSOJOUAXSA-N 0 0 451.519 4.530 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009424003 521267512 /nfs/dbraw/zinc/26/75/12/521267512.db2.gz PWIIEZYBDHOZMV-SANMLTNESA-N 0 0 485.536 4.678 50 30 JJEARN CCOC(=O)[C@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)C(C)(C)C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009462489 521349157 /nfs/dbraw/zinc/34/91/57/521349157.db2.gz HCYYIRCJIHTTLP-IQXSCUCBSA-N 0 0 473.529 4.651 50 30 JJEARN CCOC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)C(C)(C)C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009462488 521350475 /nfs/dbraw/zinc/35/04/75/521350475.db2.gz HCYYIRCJIHTTLP-NBCVKUGOSA-N 0 0 473.529 4.651 50 30 JJEARN CCOC(=O)c1ccc(-n2c3nc(SCC#N)n(-c4ccccc4)c(=O)c3sc2=S)cc1 ZINC000003018736 521461958 /nfs/dbraw/zinc/46/19/58/521461958.db2.gz USSYRUIZWFPXTL-UHFFFAOYSA-N 0 0 480.596 4.760 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009110881 521481472 /nfs/dbraw/zinc/48/14/72/521481472.db2.gz NYVJZIKDSBHAEC-QFIPXVFZSA-N 0 0 472.453 4.554 50 30 JJEARN CCN1C(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000009264698 521511948 /nfs/dbraw/zinc/51/19/48/521511948.db2.gz PDRRHSQLXYHKDW-ZZSQQICMSA-N 0 0 488.407 4.926 50 30 JJEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(F)cc1 ZINC000008653711 521521547 /nfs/dbraw/zinc/52/15/47/521521547.db2.gz OHZRYNJGEHSQJF-JJXNMMKVSA-N 0 0 450.333 4.568 50 30 JJEARN CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 ZINC000004788014 521579241 /nfs/dbraw/zinc/57/92/41/521579241.db2.gz GRPSTGVYAYQQKG-CFJRQAHESA-N 0 0 481.589 4.574 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2Br)Nc2cccc(F)c2)c(C)n1 ZINC000032973040 521650632 /nfs/dbraw/zinc/65/06/32/521650632.db2.gz 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30 JJEARN COC(=O)c1sccc1NN=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21 ZINC000020615735 522442011 /nfs/dbraw/zinc/44/20/11/522442011.db2.gz AUUFSJNBKFEUKP-MOHJPFBDSA-N 0 0 470.348 4.660 50 30 JJEARN CN(CCC#N)C(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@@]2=O ZINC000020242209 522670553 /nfs/dbraw/zinc/67/05/53/522670553.db2.gz UONGRBSAQBNDKK-XIFFEERXSA-N 0 0 477.973 4.653 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(N2CCOCC2)cc1 ZINC000020500007 522881605 /nfs/dbraw/zinc/88/16/05/522881605.db2.gz OZFVQDOIUIRIAA-AFMDSPMNSA-N 0 0 493.003 4.711 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1OC ZINC000001201460 522882443 /nfs/dbraw/zinc/88/24/43/522882443.db2.gz NMXFUWVLTJIUJF-GYCJOSAFSA-N 0 0 467.949 4.892 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(N2CCOCC2)cc1 ZINC000020500011 522882875 /nfs/dbraw/zinc/88/28/75/522882875.db2.gz OZFVQDOIUIRIAA-NIYFSFCBSA-N 0 0 493.003 4.711 50 30 JJEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000009313049 522917950 /nfs/dbraw/zinc/91/79/50/522917950.db2.gz NLMXJSSXCHRBKO-MRDQGFSESA-N 0 0 485.536 4.545 50 30 biogenic JJEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)ccc1O ZINC000009272494 522919164 /nfs/dbraw/zinc/91/91/64/522919164.db2.gz FULKGTBINDUTHV-OAQYLSRUSA-N 0 0 480.314 4.946 50 30 JJEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4cccc(C)c4)nn32)cc(OC)c1OC ZINC000009446259 522922777 /nfs/dbraw/zinc/92/27/77/522922777.db2.gz YZKQQRKMCFKVFJ-HSZRJFAPSA-N 0 0 492.601 4.927 50 30 JJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)c(OC)c(OC)c2)ccc1O ZINC000033026434 522922870 /nfs/dbraw/zinc/92/28/70/522922870.db2.gz OFMVWKUXRVOWOF-OWJWWREXSA-N 0 0 492.528 4.681 50 30 JJEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)cc1Br ZINC000009559971 522923733 /nfs/dbraw/zinc/92/37/33/522923733.db2.gz IQWHAOZDRQWJSY-AAEUAGOBSA-N 0 0 462.365 4.532 50 30 JJEARN 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COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccnc1 ZINC000009019148 523283695 /nfs/dbraw/zinc/28/36/95/523283695.db2.gz HEHTZAGEWOGWJH-VWLOTQADSA-N 0 0 472.541 4.584 50 30 JJEARN COc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nnc2-c2ccccc2OC)cc1 ZINC000009509511 523320124 /nfs/dbraw/zinc/32/01/24/523320124.db2.gz XSUZYOGIAIUJQH-UHFFFAOYSA-N 0 0 499.596 4.990 50 30 JJEARN COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 ZINC000014606515 523325252 /nfs/dbraw/zinc/32/52/52/523325252.db2.gz UKFAXYITSUFSOC-XMMPIXPASA-N 0 0 453.608 4.517 50 30 JJEARN COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)cc1 ZINC000014605502 523326672 /nfs/dbraw/zinc/32/66/72/523326672.db2.gz XDJCLDINYHEBLT-MHZLTWQESA-N 0 0 461.606 4.764 50 30 JJEARN COc1ccc(/C=C2/CCC/C(=C/c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC ZINC000033413115 523407835 /nfs/dbraw/zinc/40/78/35/523407835.db2.gz UXPJQPODQDLGGD-RYOQUFEFSA-N 0 0 454.519 4.958 50 30 JJEARN COc1ccc(/C=C2\Oc3cc(OCCN4CCN(c5ccc(F)cc5)CC4)ccc3C2=O)cc1 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/nfs/dbraw/zinc/57/00/93/523570093.db2.gz MQBYSQJTHPQWQI-FQEVSTJZSA-N 0 0 450.516 4.560 50 30 JJEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=Cc2cc(OC)c(OC)cc2OC)C3=O)cc1 ZINC000011869881 523589233 /nfs/dbraw/zinc/58/92/33/523589233.db2.gz AJBPUOFABPFAEA-ZRGSRPPYSA-N 0 0 476.481 4.599 50 30 biogenic JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccc(Cl)cc2C)c1C ZINC000032971966 523639202 /nfs/dbraw/zinc/63/92/02/523639202.db2.gz HXCRVGJXRNMNSJ-UHFFFAOYSA-N 0 0 481.000 4.838 50 30 JJEARN COCCN(CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)Cc1nnc(-c2cccs2)o1 ZINC000012851658 523640352 /nfs/dbraw/zinc/64/03/52/523640352.db2.gz PYCAZGFRAHBMLR-UHFFFAOYSA-N 0 0 491.545 4.936 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1OC(C)C ZINC000020569613 523663273 /nfs/dbraw/zinc/66/32/73/523663273.db2.gz SLVBSYBTZLOGHB-XPEQFSOGSA-N 0 0 495.616 4.963 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(-c2ccccc2)cc1 ZINC000020387602 523664536 /nfs/dbraw/zinc/66/45/36/523664536.db2.gz MNEBSHCWBGSCNJ-LAMXGVLKSA-N 0 0 473.569 4.918 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccs1 ZINC000020363360 523667455 /nfs/dbraw/zinc/66/74/55/523667455.db2.gz WQEADQAEOHSGQV-LNHNDHHWSA-N 0 0 457.592 4.627 50 30 JJEARN COc1ccc(C(=O)Nc2cccc(/C(C)=N\NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)cc1 ZINC000020568753 523754569 /nfs/dbraw/zinc/75/45/69/523754569.db2.gz VXFCORFWHHJOBO-WGARJPEWSA-N 0 0 492.384 4.957 50 30 JJEARN COCCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)S/C1=N\c1ccccc1 ZINC000009311579 523787820 /nfs/dbraw/zinc/78/78/20/523787820.db2.gz IRKFOPITTAFESY-ZRDURMIVSA-N 0 0 487.581 4.955 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000009312643 523794534 /nfs/dbraw/zinc/79/45/34/523794534.db2.gz KADOFUSYCBKCEM-AVRWGWEMSA-N 0 0 479.573 4.660 50 30 JJEARN COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F ZINC000012417849 523827752 /nfs/dbraw/zinc/82/77/52/523827752.db2.gz XTBRSNHZJIOJLS-PRWKNARSSA-N 0 0 485.915 4.671 50 30 JJEARN CCc1cc[n+](C2=C(c3c(C)[n-]n(-c4ccc(Cl)cc4)c3=O)C(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000016571228 523852987 /nfs/dbraw/zinc/85/29/87/523852987.db2.gz QPIPVNARYZKJDC-UHFFFAOYSA-O 0 0 499.978 4.640 50 30 JJEARN COc1ccc(C2=N/C(=C3/C=C(c4ccc(OCC#N)c(OC)c4)Oc4ccccc43)C(=O)O2)cc1 ZINC000009184051 523873377 /nfs/dbraw/zinc/87/33/77/523873377.db2.gz DMWXPSVTENPQSS-QLYXXIJNSA-N 0 0 480.476 4.754 50 30 JJEARN COC(=O)[C@H]1C(=O)C2=C(CC1(C)C)Nc1ccc3ncccc3c1[C@@H]2c1ccc2c(c1)OCO2 ZINC000012402408 523941704 /nfs/dbraw/zinc/94/17/04/523941704.db2.gz YVHOLQZICOWOJO-XUZZJYLKSA-N 0 0 456.498 4.563 50 30 JJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2F)cc1OC ZINC000001104756 523943382 /nfs/dbraw/zinc/94/33/82/523943382.db2.gz OMHMSRQXQUHBEP-QFIPXVFZSA-N 0 0 467.518 4.725 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000002924226 523968335 /nfs/dbraw/zinc/96/83/35/523968335.db2.gz SVEPZXBGWWNPEV-BVZFJXPGSA-N 0 0 497.975 4.605 50 30 biogenic,in-vitro JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000015276833 523969549 /nfs/dbraw/zinc/96/95/49/523969549.db2.gz DUXBUVLTCXRQTF-SBUREZEXSA-N 0 0 482.558 4.516 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000002731826 523969570 /nfs/dbraw/zinc/96/95/70/523969570.db2.gz DRABEIVYPHNGCU-NSYGIPOTSA-N 0 0 495.959 4.620 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000015276837 523969904 /nfs/dbraw/zinc/96/99/04/523969904.db2.gz DUXBUVLTCXRQTF-HXOBKFHXSA-N 0 0 482.558 4.516 50 30 JJEARN COc1ccc(CN2COc3ccc4c(c3C2)O/C(=C\c2ccc(OC)c(OC)c2OC)C4=O)cc1 ZINC000020650061 524040821 /nfs/dbraw/zinc/04/08/21/524040821.db2.gz FQBCMNDTUSOPEE-CFRMEGHHSA-N 0 0 489.524 4.689 50 30 JJEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009424971 524052484 /nfs/dbraw/zinc/05/24/84/524052484.db2.gz XWLCWHNNSOXNKX-VWLOTQADSA-N 0 0 455.510 4.799 50 30 JJEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009453274 524052664 /nfs/dbraw/zinc/05/26/64/524052664.db2.gz DZNVPIQAWJAPDM-ZSEKCTLFSA-N 0 0 461.543 4.515 50 30 JJEARN COc1ccc(C[C@@H]2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1 ZINC000009013741 524140650 /nfs/dbraw/zinc/14/06/50/524140650.db2.gz JPISQZYQKVUXRL-RXFWQSSRSA-N 0 0 497.469 4.960 50 30 JJEARN Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc32)c1 ZINC000009459387 524156145 /nfs/dbraw/zinc/15/61/45/524156145.db2.gz PTMUPXGVHIXGEV-CCVNUDIWSA-N 0 0 450.502 4.624 50 30 JJEARN Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)nc(SCC(=O)NCc2ccccc2)c1C#N ZINC000020602363 524200831 /nfs/dbraw/zinc/20/08/31/524200831.db2.gz LPBXPJPNELJZAI-UHFFFAOYSA-N 0 0 465.394 4.960 50 30 JJEARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccccc4Cl)o3)cc2)C1 ZINC000012421262 524242329 /nfs/dbraw/zinc/24/23/29/524242329.db2.gz IXSAAPZKJZLMHZ-MRXNPFEDSA-N 0 0 470.982 4.899 50 30 JJEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(C)cc3)oc21 ZINC000008899025 524256683 /nfs/dbraw/zinc/25/66/83/524256683.db2.gz MGVPZJBKWVGBFZ-QHCPKHFHSA-N 0 0 454.482 4.923 50 30 JJEARN C[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1C(=O)CS/C1=C\C(=O)C(C)(C)C ZINC000021192231 524260090 /nfs/dbraw/zinc/26/00/90/524260090.db2.gz CMUNISDWFXKSNQ-PGECNJAHSA-N 0 0 452.576 4.625 50 30 JJEARN COc1ccc(F)cc1CN1CCN(c2c3c(c(C#N)c4nc5ccccc5n42)CCCC3)CC1 ZINC000020358400 524309356 /nfs/dbraw/zinc/30/93/56/524309356.db2.gz PCQVBIKLHVIPAF-UHFFFAOYSA-N 0 0 469.564 4.708 50 30 JJEARN COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(-c4nc5ccccc5s4)c3ncn2n1 ZINC000009184360 524326186 /nfs/dbraw/zinc/32/61/86/524326186.db2.gz XTYJRKHYUMPYST-KKMKTNMSSA-N 0 0 483.557 4.854 50 30 JJEARN COc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000032984507 524401058 /nfs/dbraw/zinc/40/10/58/524401058.db2.gz PKVRZJIZJMZLNQ-UHFFFAOYSA-N 0 0 469.490 4.501 50 30 JJEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)c1 ZINC000009509651 524406903 /nfs/dbraw/zinc/40/69/03/524406903.db2.gz TXLWKYVZAHDVCV-UHFFFAOYSA-N 0 0 475.589 4.812 50 30 JJEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1 ZINC000003302076 524407198 /nfs/dbraw/zinc/40/71/98/524407198.db2.gz XFIMIQGRXZHIIV-UHFFFAOYSA-N 0 0 479.540 4.655 50 30 JJEARN C[C@H]1CCc2[nH]c3ccc(C(=O)Nc4ccc(S(=O)(=O)N=C5CCCCCN5)cc4)cc3c2C1 ZINC000009765737 524432191 /nfs/dbraw/zinc/43/21/91/524432191.db2.gz HJHXFMFBLZOJLK-KRWDZBQOSA-N 0 0 478.618 4.796 50 30 JJEARN COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccccc1CSc1nc(C)cs1 ZINC000003413857 524528830 /nfs/dbraw/zinc/52/88/30/524528830.db2.gz YQKDVCFLKXNIFF-UHFFFAOYSA-N 0 0 481.599 4.856 50 30 JJEARN Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)Nc3ccc(C#N)cc3)c2)cc1 ZINC000033037932 524561262 /nfs/dbraw/zinc/56/12/62/524561262.db2.gz HSFGXTGCUBYNOZ-UHFFFAOYSA-N 0 0 481.581 4.713 50 30 JJEARN COc1ccc(NC(=O)[C@H](OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)cc1Cl ZINC000028464880 524611494 /nfs/dbraw/zinc/61/14/94/524611494.db2.gz OBVDOKXODIUXIL-HSZRJFAPSA-N 0 0 477.904 4.738 50 30 JJEARN COc1ccccc1NC(=S)N/N=C1/c2ccccc2N(Cc2ccc(Cl)cc2)C1=O ZINC000003041337 524631717 /nfs/dbraw/zinc/63/17/17/524631717.db2.gz QWPKCTDOAJRJKO-QLYXXIJNSA-N 0 0 450.951 4.586 50 30 JJEARN Cc1cccc(NC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc32)c1 ZINC000001785525 524658322 /nfs/dbraw/zinc/65/83/22/524658322.db2.gz ZEFGNDXGRFHIDM-MZJWZYIUSA-N 0 0 465.473 4.518 50 30 JJEARN COc1ccccc1OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1ccccc1 ZINC000002408868 524688360 /nfs/dbraw/zinc/68/83/60/524688360.db2.gz AIBBDTFXZBKQMT-QHCPKHFHSA-N 0 0 482.540 4.879 50 30 JJEARN COc1ccc(Nc2nc(N=NCc3ccccc3F)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000014921152 524718912 /nfs/dbraw/zinc/71/89/12/524718912.db2.gz RRMRPCOJTDBBNE-AFUMVMLFSA-N 0 0 474.456 4.861 50 30 JJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CCc3nc(CSc4nc5ccccc5[nH]4)no3)sc2C1 ZINC000033270711 524719659 /nfs/dbraw/zinc/71/96/59/524719659.db2.gz BRLJIJCAGJGFDS-CYBMUJFWSA-N 0 0 478.603 4.867 50 30 JJEARN COc1ccc(Nc2nc(N=NCc3cccc(F)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000014921160 524720366 /nfs/dbraw/zinc/72/03/66/524720366.db2.gz NSKUDXCMRYCLTI-AFUMVMLFSA-N 0 0 474.456 4.861 50 30 JJEARN COc1ccnc(Oc2ccccc2)c1C(=O)N/C=N/OCc1ccccc1Br ZINC000008855399 524853852 /nfs/dbraw/zinc/85/38/52/524853852.db2.gz WUUANHWYBXAQSA-UHFFFAOYSA-N 0 0 456.296 4.535 50 30 JJEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009356559 524891632 /nfs/dbraw/zinc/89/16/32/524891632.db2.gz MUIFVJZPVRNXJT-RUZDIDTESA-N 0 0 488.540 4.665 50 30 JJEARN COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1 ZINC000021946797 524900124 /nfs/dbraw/zinc/90/01/24/524900124.db2.gz OYNDJUQDHIVXHC-OYUWMTPXSA-N 0 0 461.521 4.988 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000009312269 524976705 /nfs/dbraw/zinc/97/67/05/524976705.db2.gz XZQOCXBBFZTTTE-FYSMJZIKSA-N 0 0 470.481 4.697 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000009354038 524976866 /nfs/dbraw/zinc/97/68/66/524976866.db2.gz XRPRVURCXYCOIB-GKVSMKOHSA-N 0 0 484.508 4.739 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000009313069 524977077 /nfs/dbraw/zinc/97/70/77/524977077.db2.gz XZQOCXBBFZTTTE-UPCLLVRISA-N 0 0 470.481 4.697 50 30 JJEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C/c2cn(C)c4ccc(OC)cc24)C3=O)cc1 ZINC000009422675 525091241 /nfs/dbraw/zinc/09/12/41/525091241.db2.gz CFYMEMDQSDKMOK-BRJLIKDPSA-N 0 0 491.521 4.579 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000009065436 525217893 /nfs/dbraw/zinc/21/78/93/525217893.db2.gz LJLYUWROTZOGRZ-OAQYLSRUSA-N 0 0 464.543 4.868 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000000709308 525218137 /nfs/dbraw/zinc/21/81/37/525218137.db2.gz PGLZZAOWIHLHHP-RUZDIDTESA-N 0 0 461.558 4.791 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000009435613 525222475 /nfs/dbraw/zinc/22/24/75/525222475.db2.gz OOFJLRUMUWLISN-OAQYLSRUSA-N 0 0 453.878 4.729 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000009310158 525222544 /nfs/dbraw/zinc/22/25/44/525222544.db2.gz JLAYZJXGRXKAKN-JOCHJYFZSA-N 0 0 464.905 4.531 50 30 JJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)c(OC)c1OC ZINC000009243038 525226265 /nfs/dbraw/zinc/22/62/65/525226265.db2.gz GCRZWQTYGLCCIO-OAQYLSRUSA-N 0 0 478.574 4.618 50 30 JJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4cccc(F)c4)nn32)cc1OC ZINC000009597482 525227007 /nfs/dbraw/zinc/22/70/07/525227007.db2.gz AYFHSQRHWIJGHY-JOCHJYFZSA-N 0 0 466.538 4.749 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3cccc(Cl)c3Cl)C2)cc1OC ZINC000018199122 525232547 /nfs/dbraw/zinc/23/25/47/525232547.db2.gz IHMUZTFLGFRJHK-QKVFXAPYSA-N 0 0 486.359 4.600 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(Br)s3)C2)cc1OC ZINC000018198524 525232951 /nfs/dbraw/zinc/23/29/51/525232951.db2.gz FAQROQZLMLRWPE-FKIZINRSSA-N 0 0 487.379 4.535 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(Br)s3)C2)cc1OC ZINC000018198528 525233255 /nfs/dbraw/zinc/23/32/55/525233255.db2.gz FAQROQZLMLRWPE-YUNKPMOVSA-N 0 0 487.379 4.535 50 30 JJEARN Cc1ccccc1NC(=S)N/N=C1/c2cc(Br)ccc2N(Cc2ccccc2)C1=O ZINC000003044181 525266074 /nfs/dbraw/zinc/26/60/74/525266074.db2.gz PNKWQZFTBNUAMS-QLYXXIJNSA-N 0 0 479.403 4.995 50 30 JJEARN COc1ccc([C@@H]2c3c4nc(Cc5ccccc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002405125 525279716 /nfs/dbraw/zinc/27/97/16/525279716.db2.gz QWFBUXILXKHPCB-DEOSSOPVSA-N 0 0 496.567 4.900 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)c(OC)c1 ZINC000009360130 525386971 /nfs/dbraw/zinc/38/69/71/525386971.db2.gz RWJSGFWWQLPBDC-NRFANRHFSA-N 0 0 453.878 4.729 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009403373 525389498 /nfs/dbraw/zinc/38/94/98/525389498.db2.gz UBXJAXKGFXRWLQ-NSYGIPOTSA-N 0 0 455.510 4.797 50 30 JJEARN COc1ccc([C@H]2c3c4nc(Cc5ccccc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002416480 525440386 /nfs/dbraw/zinc/44/03/86/525440386.db2.gz MMRKVPSMZUHQAP-HSZRJFAPSA-N 0 0 466.541 4.891 50 30 JJEARN Cc1ccc(S(=O)(=O)N=C(Nc2ccccc2I)c2ccccc2)cc1 ZINC000012378367 525480197 /nfs/dbraw/zinc/48/01/97/525480197.db2.gz PADRIXPJOFTJRU-UHFFFAOYSA-N 0 0 476.339 4.847 50 30 JJEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OCc2cccc(Br)c2)cc1 ZINC000001213948 525515852 /nfs/dbraw/zinc/51/58/52/525515852.db2.gz AVDDMIUYXIWWAC-OEAKJJBVSA-N 0 0 459.365 4.649 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009470807 525516972 /nfs/dbraw/zinc/51/69/72/525516972.db2.gz VICSGAPIDZGUFU-XHCCPWGMSA-N 0 0 482.580 4.897 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009359766 525517256 /nfs/dbraw/zinc/51/72/56/525517256.db2.gz XSTVRGWUVNVOOX-CMJOXMDJSA-N 0 0 460.917 4.837 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000009374501 525517520 /nfs/dbraw/zinc/51/75/20/525517520.db2.gz HKLXYZIPVZNAGZ-VOIUYBSRSA-N 0 0 470.481 4.697 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000009425202 525518206 /nfs/dbraw/zinc/51/82/06/525518206.db2.gz UGTUNAMVVAXXPI-NSYGIPOTSA-N 0 0 484.508 4.739 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3cccc4ccccc43)ccc2O1 ZINC000016749945 525519052 /nfs/dbraw/zinc/51/90/52/525519052.db2.gz NCAFNGXNIJVUQO-HIIGZGGBSA-N 0 0 469.537 4.921 50 30 JJEARN Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000002742550 525523035 /nfs/dbraw/zinc/52/30/35/525523035.db2.gz XRTWLQARXCHIKZ-UHFFFAOYSA-N 0 0 461.307 4.814 50 30 JJEARN COc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)Nc3c(C#N)oc4ccccc43)sc1-2 ZINC000009587167 525534531 /nfs/dbraw/zinc/53/45/31/525534531.db2.gz BWMCJGRVHVISFI-UHFFFAOYSA-N 0 0 458.495 4.936 50 30 JJEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C1=O)cn2C ZINC000009422428 525599996 /nfs/dbraw/zinc/59/99/96/525599996.db2.gz SMBBMJXYOJZTOI-WYMPLXKRSA-N 0 0 461.495 4.571 50 30 JJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000001172684 525675159 /nfs/dbraw/zinc/67/51/59/525675159.db2.gz SEZCEGCKTRWFMD-OAQYLSRUSA-N 0 0 452.352 4.759 50 30 JJEARN C[C@@H](Nc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N)c1ccccc1 ZINC000036627792 525736451 /nfs/dbraw/zinc/73/64/51/525736451.db2.gz TZDAKOORWWTEJZ-GOSISDBHSA-N 0 0 450.564 4.951 50 30 JJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4c(OC)cccc4OC)ccc3C2=O)c1OC ZINC000008917875 525767994 /nfs/dbraw/zinc/76/79/94/525767994.db2.gz SQDUOYNVCLWCAB-XKZIYDEJSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN COc1cccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)ccc3C)c3nc4ccccc4nc32)c1OC ZINC000002337074 525774235 /nfs/dbraw/zinc/77/42/35/525774235.db2.gz AXLKQWIAUQERGL-FJEPWZHXSA-N 0 0 494.555 4.935 50 30 JJEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)c1 ZINC000014671530 525781959 /nfs/dbraw/zinc/78/19/59/525781959.db2.gz VRFGCCKPDLFOLC-UHFFFAOYSA-N 0 0 476.968 4.677 50 30 JJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000009065632 525783439 /nfs/dbraw/zinc/78/34/39/525783439.db2.gz HKSCNDYSFWTSLI-DEOSSOPVSA-N 0 0 473.573 4.858 50 30 JJEARN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2c[nH]cn2)cc1 ZINC000009356382 525793149 /nfs/dbraw/zinc/79/31/49/525793149.db2.gz LNGBQWYZSHIVFW-MUUNZHRXSA-N 0 0 483.616 4.693 50 30 JJEARN COc1cccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000021046377 525846730 /nfs/dbraw/zinc/84/67/30/525846730.db2.gz SLFRGWIYIKYSHK-UHFFFAOYSA-N 0 0 478.980 4.837 50 30 JJEARN Cc1ccc(-c2nnc3c(SCC(=O)Nc4ccc(C#N)cc4)nc4ccccc4n23)cc1 ZINC000064949442 525862180 /nfs/dbraw/zinc/86/21/80/525862180.db2.gz XGDIFWNXWTWLFD-UHFFFAOYSA-N 0 0 450.527 4.855 50 30 JJEARN C[C@@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(=O)NC1(C#N)CCCCC1 ZINC000009506727 526007937 /nfs/dbraw/zinc/00/79/37/526007937.db2.gz KNZWVSNLLFOSFW-GOSISDBHSA-N 0 0 463.582 4.956 50 30 JJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000001177498 526024404 /nfs/dbraw/zinc/02/44/04/526024404.db2.gz HOOCBXCNVIXCBM-OAQYLSRUSA-N 0 0 463.331 4.931 50 30 JJEARN Cc1ccc2c(c1)[C@]1(SCCN1C(=O)c1cccc(F)c1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167262 526214710 /nfs/dbraw/zinc/21/47/10/526214710.db2.gz SHFHEUVDOSETTI-SANMLTNESA-N 0 0 457.530 4.595 50 30 JJEARN Cc1ccc2nc(-c3ccc(N4/C(=N/C(=O)C(C)C)S[C@@H]5CS(=O)(=O)C[C@@H]54)cc3)sc2c1 ZINC000011907314 526241254 /nfs/dbraw/zinc/24/12/54/526241254.db2.gz YLESYRQBPGFMOP-VVWGVVMKSA-N 0 0 485.656 4.529 50 30 JJEARN Oc1cc(O)c(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Br ZINC000009311751 526335483 /nfs/dbraw/zinc/33/54/83/526335483.db2.gz UVNZUGVOYCFBBI-ZMOGYAJESA-N 0 0 492.337 4.979 50 30 JJEARN N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccccc1 ZINC000003234913 526451991 /nfs/dbraw/zinc/45/19/91/526451991.db2.gz MXOSPMUHNCICBP-UHFFFAOYSA-N 0 0 476.508 4.703 50 30 JJEARN N#CCSc1ccccc1NC(=O)COc1ccc(Br)cc1Br ZINC000022139530 526479341 /nfs/dbraw/zinc/47/93/41/526479341.db2.gz ROWJPXKEZCVRAW-UHFFFAOYSA-N 0 0 456.159 4.845 50 30 JJEARN N#CCn1c(=O)c2ccccc2nc1COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000009318099 526487318 /nfs/dbraw/zinc/48/73/18/526487318.db2.gz AQVKZDPKWWOKRN-PXLXIMEGSA-N 0 0 473.891 4.997 50 30 JJEARN N#CN=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(-c3nc4ccccc4o3)cc2)C1=O ZINC000013573479 526488223 /nfs/dbraw/zinc/48/82/23/526488223.db2.gz IGWXIASEACAPHB-NRFANRHFSA-N 0 0 467.510 4.618 50 30 JJEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1Cl ZINC000009281528 526503520 /nfs/dbraw/zinc/50/35/20/526503520.db2.gz RLFINOSLJHMMPB-CHQSNSNVSA-N 0 0 453.929 4.586 50 30 JJEARN N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1 ZINC000009328748 526506116 /nfs/dbraw/zinc/50/61/16/526506116.db2.gz KLXRTCSMAMQGPJ-OPATVPMHSA-N 0 0 494.643 4.521 50 30 JJEARN N#Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)sc2c1CCCCC2 ZINC000002659622 526529196 /nfs/dbraw/zinc/52/91/96/526529196.db2.gz KSLKHNLYMFJDPC-UHFFFAOYSA-N 0 0 491.638 4.888 50 30 JJEARN N#Cc1c(N[C@@H](NC(=O)COc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000002678366 526529807 /nfs/dbraw/zinc/52/98/07/526529807.db2.gz MGZYXIXTWLFSGF-GOSISDBHSA-N 0 0 458.798 4.802 50 30 JJEARN N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(=O)N[C@H](c1cccs1)c1ccccc1 ZINC000014092983 526547237 /nfs/dbraw/zinc/54/72/37/526547237.db2.gz SAOZAOVHGFVVGL-QHCPKHFHSA-N 0 0 499.621 4.847 50 30 JJEARN N#Cc1ccc(CN2c3cc(C(=O)OCc4ccco4)ccc3S(=O)(=O)c3ccccc3C2=O)cc1 ZINC000032943532 526619046 /nfs/dbraw/zinc/61/90/46/526619046.db2.gz XYXYJWCIGDVMJK-UHFFFAOYSA-N 0 0 498.516 4.501 50 30 JJEARN N#Cc1ccc([C@H]2[C@H](Oc3ccc(F)cc3Cl)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000048253293 526689166 /nfs/dbraw/zinc/68/91/66/526689166.db2.gz CXYLDKBIHLTBDO-ZEQRLZLVSA-N 0 0 493.922 4.579 50 30 JJEARN N=C(NOC(=O)c1cccc(C(F)(F)F)c1)c1cc2nccc(-c3cccc(C(F)(F)F)c3)n2n1 ZINC000012369177 526804835 /nfs/dbraw/zinc/80/48/35/526804835.db2.gz JLMWFGXYUMVYQC-UHFFFAOYSA-N 0 0 493.367 4.911 50 30 JJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NC1Cc2ccccc2C1 ZINC000021355755 526827644 /nfs/dbraw/zinc/82/76/44/526827644.db2.gz LNRWGSSZTYDGPO-NDEPHWFRSA-N 0 0 453.542 4.544 50 30 JJEARN O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000003300391 526911583 /nfs/dbraw/zinc/91/15/83/526911583.db2.gz YKPWIEDMYHOJBQ-UHFFFAOYSA-N 0 0 454.254 4.567 50 30 JJEARN O=C1CCCC2=Nc3nc(SCc4cccc([N+](=O)[O-])c4)nn3[C@H](c3cc(F)cc(F)c3)C12 ZINC000009123762 526966062 /nfs/dbraw/zinc/96/60/62/526966062.db2.gz XGMOCZAUOYLZNV-HXUWFJFHSA-N 0 0 469.473 4.779 50 30 JJEARN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccn(OCc2ccc(F)cc2)c1=O ZINC000009599675 527102942 /nfs/dbraw/zinc/10/29/42/527102942.db2.gz UOVCJBWJUXFMCL-UHFFFAOYSA-N 0 0 474.332 4.906 50 30 JJEARN O=C1c2ccc(OS(=O)(=O)c3ccccc3)cc2O/C1=C\c1cccc(Br)c1 ZINC000009530433 527123999 /nfs/dbraw/zinc/12/39/99/527123999.db2.gz JCKQEZUDOXZHOC-NDENLUEZSA-N 0 0 457.301 4.833 50 30 JJEARN O=C1c2sccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNCc1cccs1 ZINC000020575757 527138623 /nfs/dbraw/zinc/13/86/23/527138623.db2.gz BVNGCKLDYNXHBA-BOPFTXTBSA-N 0 0 450.994 4.627 50 30 JJEARN O=S(=O)(N/N=C/c1ccccc1OCc1cccc(Br)c1)c1ccc(Cl)cc1 ZINC000020494502 527202874 /nfs/dbraw/zinc/20/28/74/527202874.db2.gz MMGLBNTUMKGDDE-YDZHTSKRSA-N 0 0 479.783 4.994 50 30 JJEARN O=S(=O)(c1cccc(-c2csc(N=NCc3c(F)cccc3Cl)n2)c1)N1CCCC1 ZINC000017246407 527283167 /nfs/dbraw/zinc/28/31/67/527283167.db2.gz BLAONGSGTXSUQF-FSJBWODESA-N 0 0 464.975 4.833 50 30 JJEARN O=[N+]([O-])c1ccc(-c2ccc(/C=N/NC(=S)NCc3ccccc3)o2)c(Br)c1 ZINC000013899537 527341753 /nfs/dbraw/zinc/34/17/53/527341753.db2.gz BUNDIRYXUKWUOH-WSDLNYQXSA-N 0 0 459.325 4.616 50 30 JJEARN O=[N+]([O-])c1ccc([C@H]2CCCC/C2=N/OS(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000012958156 527379226 /nfs/dbraw/zinc/37/92/26/527379226.db2.gz COVQFBHARFDKHN-JXLCAQNNSA-N 0 0 453.860 4.576 50 30 JJEARN O=[N+]([O-])c1ccc2c(ccc(O)c2CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1 ZINC000009310343 527380029 /nfs/dbraw/zinc/38/00/29/527380029.db2.gz KRDVRVKJBVAXTB-WGOQTCKBSA-N 0 0 484.520 4.819 50 30 JJEARN Cc1nn(-c2ccccc2)c(Cl)c1/C=C\C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000033498967 527546372 /nfs/dbraw/zinc/54/63/72/527546372.db2.gz HXOTXYMZJTZJMD-YPKPFQOOSA-N 0 0 455.967 4.515 50 30 JJEARN Cc1nn(-c2nc(C)cc(C)n2)c2c1[C@@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000012312192 527569030 /nfs/dbraw/zinc/56/90/30/527569030.db2.gz KEGRKYPHKJDLAA-HSZRJFAPSA-N 0 0 456.594 4.854 50 30 JJEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000012322021 527607055 /nfs/dbraw/zinc/60/70/55/527607055.db2.gz CPRPTBMRHZWELH-HSZRJFAPSA-N 0 0 458.562 4.508 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(Br)c1)Nc1cccc(C)c1 ZINC000032972620 527628026 /nfs/dbraw/zinc/62/80/26/527628026.db2.gz MTUXAJXHWHIOOJ-UHFFFAOYSA-N 0 0 454.372 4.506 50 30 JJEARN Cn1nnc2c1nc(Cc1ccc(Cl)cc1Cl)nc2N1CCC(C#N)(c2ccccc2)CC1 ZINC000020444113 527642899 /nfs/dbraw/zinc/64/28/99/527642899.db2.gz XXWAQRFTMPBIPE-UHFFFAOYSA-N 0 0 478.387 4.718 50 30 JJEARN CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000102538863 535092787 /nfs/dbraw/zinc/09/27/87/535092787.db2.gz LYTWCECIBREQLS-CRJQIMHWSA-N 0 0 479.573 4.647 50 30 JJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)cc1 ZINC000102401862 535373717 /nfs/dbraw/zinc/37/37/17/535373717.db2.gz GIIHBLISJMOPOA-NPJIAGGLSA-N 0 0 470.525 4.598 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000102886214 535688060 /nfs/dbraw/zinc/68/80/60/535688060.db2.gz CCTNAQBBGFUJMK-JBCNATCCSA-N 0 0 453.878 4.659 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102803823 536854230 /nfs/dbraw/zinc/85/42/30/536854230.db2.gz AQBKDABPQPTVNR-NPJIAGGLSA-N 0 0 473.525 4.864 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(OC)c1 ZINC000102715534 536854520 /nfs/dbraw/zinc/85/45/20/536854520.db2.gz IVHJBZXRTOFAGJ-CZNAVJSXSA-N 0 0 487.552 4.651 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(I)ccc1F ZINC000000623308 553712300 /nfs/dbraw/zinc/71/23/00/553712300.db2.gz GUFXUFNQJPOTAG-SFHVURJKSA-N 0 0 483.321 4.597 50 30 JJEARN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000000633845 553719926 /nfs/dbraw/zinc/71/99/26/553719926.db2.gz CVPAJZYMRUDBTQ-UHFFFAOYSA-N 0 0 494.379 4.571 50 30 JJEARN COc1cc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000000688479 553758075 /nfs/dbraw/zinc/75/80/75/553758075.db2.gz YVDHHRLKHQMRKK-XMMPIXPASA-N 0 0 491.588 4.659 50 30 JJEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Cl)c1 ZINC000000702983 553762011 /nfs/dbraw/zinc/76/20/11/553762011.db2.gz DHNCBYPCIYMLPO-QFIPXVFZSA-N 0 0 461.905 4.951 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000000707596 553764400 /nfs/dbraw/zinc/76/44/00/553764400.db2.gz KDXGVYHKCDDFNE-IZHWHUGBSA-N 0 0 467.949 4.892 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1OC ZINC000000707902 553764652 /nfs/dbraw/zinc/76/46/52/553764652.db2.gz RWZWCAXNYJWJAX-MWTRTKDXSA-N 0 0 467.949 4.892 50 30 JJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC(C)=O)cc1 ZINC000000717752 553769592 /nfs/dbraw/zinc/76/95/92/553769592.db2.gz HWHIWTNAZDQSDS-CCLHPLFOSA-N 0 0 489.568 4.934 50 30 JJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC(C)=O)cc1 ZINC000000717753 553769609 /nfs/dbraw/zinc/76/96/09/553769609.db2.gz HWHIWTNAZDQSDS-DCFHFQCYSA-N 0 0 489.568 4.934 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000844543 553794808 /nfs/dbraw/zinc/79/48/08/553794808.db2.gz LZPDBOMBWHFKGX-HOYKHHGWSA-N 0 0 462.502 4.528 50 30 JJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000000856697 553800481 /nfs/dbraw/zinc/80/04/81/553800481.db2.gz RACDDYMILPUSBX-OAQYLSRUSA-N 0 0 480.362 4.623 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000000861423 553802163 /nfs/dbraw/zinc/80/21/63/553802163.db2.gz QMZXBQKBQGYDLY-BVZFJXPGSA-N 0 0 495.959 4.809 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000000861450 553802197 /nfs/dbraw/zinc/80/21/97/553802197.db2.gz YHUZSEZJRZPRTL-NPMXOYFQSA-N 0 0 483.948 4.597 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(SC)cc1 ZINC000000863421 553803578 /nfs/dbraw/zinc/80/35/78/553803578.db2.gz PAEHHYLJZDHANR-CJAUYULYSA-N 0 0 479.598 4.960 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(O)cc2)cc1OC ZINC000000870734 553808959 /nfs/dbraw/zinc/80/89/59/553808959.db2.gz AEEOZNGYJGDXJS-NFQMXDRXSA-N 0 0 491.584 4.970 50 30 JJEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 ZINC000000883235 553819945 /nfs/dbraw/zinc/81/99/45/553819945.db2.gz FMFSFBLPWRDCBV-XMMPIXPASA-N 0 0 465.933 4.823 50 30 JJEARN COc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccc(C)cc4)nc3NC3=C2C(=O)CCC3)cc1OC ZINC000000937257 553874278 /nfs/dbraw/zinc/87/42/78/553874278.db2.gz KKYDNIHTCPDPJF-JOCHJYFZSA-N 0 0 489.597 4.952 50 30 JJEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(C#N)cc2)C2=C(CCCC2=O)N3)cc1 ZINC000000937256 553874334 /nfs/dbraw/zinc/87/43/34/553874334.db2.gz OKZVEKJJEKFUDM-NRFANRHFSA-N 0 0 454.555 4.807 50 30 JJEARN COc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)c(Br)c(OC)c1OC ZINC000000939862 553876098 /nfs/dbraw/zinc/87/60/98/553876098.db2.gz OUJSUQOWRLOQBC-UHFFFAOYSA-N 0 0 451.342 4.539 50 30 JJEARN COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CSc3nc(C)cc(C)c3C#N)c2C)c1 ZINC000000944662 553878662 /nfs/dbraw/zinc/87/86/62/553878662.db2.gz WUJNZSOZNDIACR-UHFFFAOYSA-N 0 0 491.569 4.526 50 30 JJEARN C=CCn1c(=O)c2c(-c3cccs3)csc2nc1SCC(=O)NCc1ccccc1 ZINC000000952412 553881806 /nfs/dbraw/zinc/88/18/06/553881806.db2.gz YOCLNUVKXRWGHO-UHFFFAOYSA-N 0 0 453.614 4.781 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@@H]2c1ccc2c(c1)OCO2 ZINC000000959805 553885692 /nfs/dbraw/zinc/88/56/92/553885692.db2.gz USULWKGVBGLMNA-OAQYLSRUSA-N 0 0 487.581 4.992 50 30 JJEARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O ZINC000000981113 553891128 /nfs/dbraw/zinc/89/11/28/553891128.db2.gz ZBDNESXYRNDKOQ-BDQMVGTNSA-N 0 0 459.527 4.549 50 30 JJEARN CCOc1cc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)cc(Br)c1OC(C)=O ZINC000000998956 553898139 /nfs/dbraw/zinc/89/81/39/553898139.db2.gz SAZCLDQOLCUQCK-WOJGMQOQSA-N 0 0 475.364 4.973 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(Br)cc2)o1 ZINC000001002876 553898821 /nfs/dbraw/zinc/89/88/21/553898821.db2.gz PLAWROOGYFPMPC-QFIPXVFZSA-N 0 0 472.335 4.762 50 30 JJEARN CC(=O)Oc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000001015762 553900150 /nfs/dbraw/zinc/90/01/50/553900150.db2.gz SSRHWHFZMMGASM-MCMRFMRISA-N 0 0 459.527 4.777 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OCC)c2)cc1 ZINC000001019953 553900455 /nfs/dbraw/zinc/90/04/55/553900455.db2.gz OLMVDPLOBWJCDF-XMMPIXPASA-N 0 0 458.514 4.658 50 30 JJEARN Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000001069156 553904026 /nfs/dbraw/zinc/90/40/26/553904026.db2.gz VMGWIHVFNASCMI-RPPGKUMJSA-N 0 0 450.340 4.909 50 30 JJEARN C=CCn1c(=O)c2cc(I)ccc2nc1SCC(=O)c1ccc(Cl)cc1 ZINC000001067538 553904030 /nfs/dbraw/zinc/90/40/30/553904030.db2.gz MFLHZIUOOMBDAZ-UHFFFAOYSA-N 0 0 496.757 4.816 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001081996 553905633 /nfs/dbraw/zinc/90/56/33/553905633.db2.gz XRKOLPJDJALRTG-UQBPGWFLSA-N 0 0 476.529 4.917 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000001085030 553905913 /nfs/dbraw/zinc/90/59/13/553905913.db2.gz JYKBCVBHPXTLPB-DEOSSOPVSA-N 0 0 480.492 4.844 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc3c(c2c1=O)CCCCC3 ZINC000001100408 553907776 /nfs/dbraw/zinc/90/77/76/553907776.db2.gz FEUXGYDHPLKPDA-UHFFFAOYSA-N 0 0 455.605 4.652 50 30 JJEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)C[C@H](C(C)C)OC3 ZINC000001131996 553914475 /nfs/dbraw/zinc/91/44/75/553914475.db2.gz STTAQOAAFSSLQN-QGZVFWFLSA-N 0 0 452.605 4.860 50 30 JJEARN CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@H]2c2ccc(O)cc2)nc1C ZINC000001136851 553915206 /nfs/dbraw/zinc/91/52/06/553915206.db2.gz RBEQDYAZWBBTOU-HXUWFJFHSA-N 0 0 462.527 4.759 50 30 JJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000001145345 553915905 /nfs/dbraw/zinc/91/59/05/553915905.db2.gz CLWSTTHPIYMTTO-RUZDIDTESA-N 0 0 488.540 4.584 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000001148989 553916489 /nfs/dbraw/zinc/91/64/89/553916489.db2.gz PUYATZHSSAFLMO-FKIZINRSSA-N 0 0 459.951 4.650 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000001155821 553918950 /nfs/dbraw/zinc/91/89/50/553918950.db2.gz ZZWKKSVZNFCQST-IQMFZBJNSA-N 0 0 453.922 4.589 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccncc2)cc1 ZINC000001202142 553931851 /nfs/dbraw/zinc/93/18/51/553931851.db2.gz TZXKIMBFKRHZNY-RXFWQSSRSA-N 0 0 458.558 4.938 50 30 JJEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2Cc1ccccc1)C[C@@H](C(C)C)OC3 ZINC000001242944 553937432 /nfs/dbraw/zinc/93/74/32/553937432.db2.gz XCBFYUUSTWNGKY-SFHVURJKSA-N 0 0 466.632 4.920 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccnc2)cc1 ZINC000001411059 553966934 /nfs/dbraw/zinc/96/69/34/553966934.db2.gz UMUBJONNXGCTOI-VWLOTQADSA-N 0 0 467.525 4.783 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccn2)cc1 ZINC000001411061 553967135 /nfs/dbraw/zinc/96/71/35/553967135.db2.gz KGTACVXRDAZSLZ-VWLOTQADSA-N 0 0 467.525 4.783 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccnc2)cc1 ZINC000001411060 553967185 /nfs/dbraw/zinc/96/71/85/553967185.db2.gz UMUBJONNXGCTOI-RUZDIDTESA-N 0 0 467.525 4.783 50 30 JJEARN COc1cccc(C(=O)C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccc(C)cc2)c1 ZINC000001413325 553967617 /nfs/dbraw/zinc/96/76/17/553967617.db2.gz ZISMDIQJNZDXCO-SANMLTNESA-N 0 0 487.552 4.842 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC(C)=O)cc1 ZINC000001427471 553970173 /nfs/dbraw/zinc/97/01/73/553970173.db2.gz KAPQGIUOKOUHRH-SBUREZEXSA-N 0 0 451.544 4.598 50 30 JJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000001434625 553971517 /nfs/dbraw/zinc/97/15/17/553971517.db2.gz QICOLYFRIZTQQN-BVZFJXPGSA-N 0 0 476.529 4.917 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000001456155 553974501 /nfs/dbraw/zinc/97/45/01/553974501.db2.gz GMKQRRPEWIXIEP-CJAUYULYSA-N 0 0 477.557 4.637 50 30 JJEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O ZINC000001456561 553974759 /nfs/dbraw/zinc/97/47/59/553974759.db2.gz KGCPYAORQSQENU-HJPURHCSSA-N 0 0 453.560 4.776 50 30 JJEARN O=C[C@H]1CSc2[nH]c(=O)sc2[C@@H]1c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl ZINC000001797089 553991503 /nfs/dbraw/zinc/99/15/03/553991503.db2.gz USYXXXFCGOEYMZ-SJCJKPOMSA-N 0 0 462.936 4.630 50 30 JJEARN CN1CCc2c(sc(/N=C/c3cc(Br)ccc3O)c2C(=O)OC(C)(C)C)C1 ZINC000001820078 553992918 /nfs/dbraw/zinc/99/29/18/553992918.db2.gz CITKIFGYQGCMFI-LSHDLFTRSA-N 0 0 451.386 4.910 50 30 JJEARN Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc32)c1 ZINC000001889825 554000823 /nfs/dbraw/zinc/00/08/23/554000823.db2.gz WYFQNGNTLJBTBA-CCVNUDIWSA-N 0 0 450.502 4.624 50 30 JJEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc32)cc1C ZINC000001900349 554002376 /nfs/dbraw/zinc/00/23/76/554002376.db2.gz IEGWGRQFGYUFPE-CCVNUDIWSA-N 0 0 450.502 4.624 50 30 JJEARN CCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F ZINC000002050078 554010119 /nfs/dbraw/zinc/01/01/19/554010119.db2.gz SZVDQYQOEDZSCB-FQEVSTJZSA-N 0 0 485.915 4.816 50 30 biogenic JJEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(I)cc1 ZINC000002055476 554013496 /nfs/dbraw/zinc/01/34/96/554013496.db2.gz DLLWCWKFNUNJPT-IBGZPJMESA-N 0 0 477.342 4.624 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1C(F)(F)F ZINC000002069351 554021632 /nfs/dbraw/zinc/02/16/32/554021632.db2.gz ZBFWFPPBVOZHQU-HXUWFJFHSA-N 0 0 451.485 4.889 50 30 JJEARN COC(=O)c1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)SC2=O)cc1 ZINC000002070425 554022137 /nfs/dbraw/zinc/02/21/37/554022137.db2.gz XIDGNHLKOHISKK-NVNXTCNLSA-N 0 0 483.714 4.792 50 30 JJEARN COc1cc(/C=C2\Oc3cc(OC(=O)c4ccccc4F)ccc3C2=O)cc(OC)c1OC ZINC000002105062 554045574 /nfs/dbraw/zinc/04/55/74/554045574.db2.gz COZDBQYHIVMHIH-JMIUGGIZSA-N 0 0 450.418 4.687 50 30 biogenic JJEARN C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OCC)cc3)N=C2C(F)(F)F)cc1OCC ZINC000002168795 554076161 /nfs/dbraw/zinc/07/61/61/554076161.db2.gz RILJIJBRBOEMFI-RGEXLXHISA-N 0 0 486.446 4.623 50 30 JJEARN C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCN(C(=O)OCC)C3 ZINC000002181087 554079832 /nfs/dbraw/zinc/07/98/32/554079832.db2.gz IOOKEQMWINIZTN-UHFFFAOYSA-N 0 0 461.996 4.893 50 30 JJEARN Cc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002220317 554100710 /nfs/dbraw/zinc/10/07/10/554100710.db2.gz HCZAWINLITYQCV-AREMUKBSSA-N 0 0 484.518 4.754 50 30 JJEARN CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F ZINC000002280144 554130531 /nfs/dbraw/zinc/13/05/31/554130531.db2.gz HSMXLNYOJPOUPI-NRFANRHFSA-N 0 0 483.487 4.691 50 30 JJEARN CCOC(=O)[C@@](NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F ZINC000002287031 554133393 /nfs/dbraw/zinc/13/33/93/554133393.db2.gz QDBLIYMRTDKIQT-OAQYLSRUSA-N 0 0 483.487 4.691 50 30 JJEARN COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N(CC(C)C)CC(C)C)cc1 ZINC000002306922 554142284 /nfs/dbraw/zinc/14/22/84/554142284.db2.gz OYJQZSKHNAXCPR-HSZRJFAPSA-N 0 0 473.621 4.723 50 30 JJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(C)cc1)C[C@@H](C(C)C)OC3 ZINC000002316073 554145786 /nfs/dbraw/zinc/14/57/86/554145786.db2.gz LKJZMGBAXISZHF-KRWDZBQOSA-N 0 0 452.605 4.779 50 30 JJEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2OC)c2nc3ccccc3nc21 ZINC000002335986 554153798 /nfs/dbraw/zinc/15/37/98/554153798.db2.gz IFEMKBZFXOGUCS-OCSSWDANSA-N 0 0 488.592 4.766 50 30 JJEARN C[C@H](NC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 ZINC000002337356 554154678 /nfs/dbraw/zinc/15/46/78/554154678.db2.gz KCHJLGPZGNDIDD-GBXCKJPGSA-N 0 0 494.574 4.580 50 30 JJEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccncc4)o3)sc2C1 ZINC000002337543 554154892 /nfs/dbraw/zinc/15/48/92/554154892.db2.gz SARHRDMBWHEPHK-CQSZACIVSA-N 0 0 453.593 4.947 50 30 JJEARN C=CCSc1nnc2n1-c1nnc(SCC=C)n1-c1sc3c(c1-2)C[C@@](C)(CC)OC3 ZINC000002357652 554164528 /nfs/dbraw/zinc/16/45/28/554164528.db2.gz CLPLPRCMXCQSHF-HXUWFJFHSA-N 0 0 458.638 4.688 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2Cc1ccco1 ZINC000002361750 554166234 /nfs/dbraw/zinc/16/62/34/554166234.db2.gz HCBJKBPDVNGWML-JOCHJYFZSA-N 0 0 480.870 4.650 50 30 JJEARN Cc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000002394203 554181066 /nfs/dbraw/zinc/18/10/66/554181066.db2.gz HTVWPRNLEYURLZ-AREMUKBSSA-N 0 0 484.518 4.754 50 30 JJEARN Cc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccc(Cl)c3)c3nc4ccccc4nc32)c1 ZINC000002401171 554185788 /nfs/dbraw/zinc/18/57/88/554185788.db2.gz OSKNSGFBEGPUJK-MZJWZYIUSA-N 0 0 475.961 4.844 50 30 JJEARN COc1ccc([C@@H]2c3c4nc(COc5ccccc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002406341 554188839 /nfs/dbraw/zinc/18/88/39/554188839.db2.gz TWHCORLXKZTFFV-QHCPKHFHSA-N 0 0 482.540 4.879 50 30 JJEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc32)cc1C ZINC000002408430 554190347 /nfs/dbraw/zinc/19/03/47/554190347.db2.gz QHLHBIXVIWASKW-CCVNUDIWSA-N 0 0 473.533 4.638 50 30 JJEARN COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21 ZINC000002423569 554199531 /nfs/dbraw/zinc/19/95/31/554199531.db2.gz BEPJVHFCWHTONX-MZJWZYIUSA-N 0 0 491.960 4.544 50 30 JJEARN CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002425789 554201285 /nfs/dbraw/zinc/20/12/85/554201285.db2.gz XQPKQVVUJZWJIW-NRFANRHFSA-N 0 0 454.533 4.736 50 30 JJEARN COc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1ccccc1 ZINC000002430650 554204875 /nfs/dbraw/zinc/20/48/75/554204875.db2.gz RVOUPMLGUQRJDD-NRFANRHFSA-N 0 0 452.514 4.967 50 30 JJEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Br)c1 ZINC000002444931 554212227 /nfs/dbraw/zinc/21/22/27/554212227.db2.gz YAENGABIMSRLFG-UHFFFAOYSA-N 0 0 473.396 4.845 50 30 JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000002480574 554225808 /nfs/dbraw/zinc/22/58/08/554225808.db2.gz OYOQIHGOVXZQQR-RUZDIDTESA-N 0 0 470.525 4.742 50 30 JJEARN C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O ZINC000002488925 554227009 /nfs/dbraw/zinc/22/70/09/554227009.db2.gz WXZUBALDRUQMSY-UHFFFAOYSA-N 0 0 479.941 4.939 50 30 JJEARN CCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000002519899 554232237 /nfs/dbraw/zinc/23/22/37/554232237.db2.gz VQVUFFYQKBDPFO-PCLIKHOPSA-N 0 0 472.950 4.660 50 30 JJEARN O=C(Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)c1ccccc1Br ZINC000002543783 554234443 /nfs/dbraw/zinc/23/44/43/554234443.db2.gz YSBGHBGMVCLMMQ-OEAKJJBVSA-N 0 0 454.349 4.989 50 30 JJEARN COc1ccccc1N(CCC#N)C(=O)CSc1n[nH]c(-c2cc(Cl)ccc2Cl)n1 ZINC000002625200 554249121 /nfs/dbraw/zinc/24/91/21/554249121.db2.gz WKOQPDJSOWRPDI-UHFFFAOYSA-N 0 0 462.362 4.826 50 30 JJEARN CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCC(=O)Nc1ccc(C#N)cc1 ZINC000002637259 554257490 /nfs/dbraw/zinc/25/74/90/554257490.db2.gz ASDQTESJERTGNO-IBGZPJMESA-N 0 0 453.848 4.849 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002638814 554258899 /nfs/dbraw/zinc/25/88/99/554258899.db2.gz HZEBKMLBILBVQH-UHFFFAOYSA-N 0 0 450.564 4.888 50 30 JJEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2nnc(SCC)s2)c1 ZINC000002654379 554270094 /nfs/dbraw/zinc/27/00/94/554270094.db2.gz RHFYLMVHJDYHRB-UHFFFAOYSA-N 0 0 495.051 4.937 50 30 JJEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1cccc([N+](=O)[O-])c1)O2 ZINC000002704765 554295130 /nfs/dbraw/zinc/29/51/30/554295130.db2.gz YQZYIEUNADLJLD-UCQKPKSFSA-N 0 0 467.437 4.850 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002731703 554315851 /nfs/dbraw/zinc/31/58/51/554315851.db2.gz HYNZAIKTUJHPTC-QFIPXVFZSA-N 0 0 457.592 4.512 50 30 JJEARN C=CCn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)Nc1cccc(NC(C)=O)c1 ZINC000002752928 554327146 /nfs/dbraw/zinc/32/71/46/554327146.db2.gz SQJVMRALVNFRID-UHFFFAOYSA-N 0 0 487.585 4.886 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002762173 554332205 /nfs/dbraw/zinc/33/22/05/554332205.db2.gz DZGROBGQIBTNNS-XDHUDOTRSA-N 0 0 496.947 4.799 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002772059 554337092 /nfs/dbraw/zinc/33/70/92/554337092.db2.gz ULDOTCGJIJWPDP-NLFFAJNJSA-N 0 0 476.529 4.536 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002772137 554337811 /nfs/dbraw/zinc/33/78/11/554337811.db2.gz CGYIECZMEFDUEN-IQGLISFBSA-N 0 0 476.529 4.918 50 30 JJEARN COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000002775780 554339215 /nfs/dbraw/zinc/33/92/15/554339215.db2.gz JZTJBUKECMNUDK-RUZDIDTESA-N 0 0 477.557 4.627 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1 ZINC000002776375 554339831 /nfs/dbraw/zinc/33/98/31/554339831.db2.gz ZREDNNGYKQOHNP-HXUWFJFHSA-N 0 0 480.424 4.722 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 ZINC000002788651 554345463 /nfs/dbraw/zinc/34/54/63/554345463.db2.gz ADJDBMQNJGHCIE-SBUREZEXSA-N 0 0 455.551 4.829 50 30 JJEARN C#CCOc1c(I)cc(/C=C2\SC(=O)N(CCCC)C2=O)cc1OCC ZINC000002815553 554362456 /nfs/dbraw/zinc/36/24/56/554362456.db2.gz SAXCSOWEUNENPV-VBKFSLOCSA-N 0 0 485.343 4.538 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cc(Br)ccc1OC ZINC000002845138 554375455 /nfs/dbraw/zinc/37/54/55/554375455.db2.gz HKNRNDUAZAFPRK-JLCFBVMHSA-N 0 0 486.362 4.975 50 30 JJEARN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 ZINC000002849171 554377619 /nfs/dbraw/zinc/37/76/19/554377619.db2.gz RYCBFTJKAMTHQY-UHFFFAOYSA-N 0 0 463.607 4.557 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1cccc(C)c1 ZINC000002851248 554379343 /nfs/dbraw/zinc/37/93/43/554379343.db2.gz JLHYVHZEJZOWRT-UHFFFAOYSA-N 0 0 490.370 4.775 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cc(Br)ccc1O ZINC000002853865 554381693 /nfs/dbraw/zinc/38/16/93/554381693.db2.gz QXRQXIQTRYJPIR-UHFFFAOYSA-N 0 0 473.396 4.947 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1O ZINC000002858580 554384978 /nfs/dbraw/zinc/38/49/78/554384978.db2.gz GXEXHMFMIVURRW-UHFFFAOYSA-N 0 0 463.588 4.999 50 30 JJEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1-c1ccccc1O ZINC000002859026 554385539 /nfs/dbraw/zinc/38/55/39/554385539.db2.gz QCGPHTMQFAFQRF-UHFFFAOYSA-N 0 0 498.630 4.685 50 30 JJEARN C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1cccs1)C(C)C ZINC000002859455 554386128 /nfs/dbraw/zinc/38/61/28/554386128.db2.gz XYTSVBQHNVHGLX-SFHVURJKSA-N 0 0 457.581 4.853 50 30 JJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(I)cc2C)nnc1-c1ccco1 ZINC000002860508 554387074 /nfs/dbraw/zinc/38/70/74/554387074.db2.gz KTZCMGXIDLJSFF-UHFFFAOYSA-N 0 0 494.358 4.676 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1cccc(OC)c1 ZINC000002868477 554393905 /nfs/dbraw/zinc/39/39/05/554393905.db2.gz RTMLDSIPQAUSAB-FNZWTVRRSA-N 0 0 460.574 4.686 50 30 JJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(OC(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002868645 554393932 /nfs/dbraw/zinc/39/39/32/554393932.db2.gz BVUQBVLLXBQCOE-YKSBVNFPSA-N 0 0 453.579 4.800 50 30 JJEARN C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCCOc1ccccc1 ZINC000002884360 554405439 /nfs/dbraw/zinc/40/54/39/554405439.db2.gz JAPOSXCQWWAFMM-UHFFFAOYSA-N 0 0 463.390 4.872 50 30 JJEARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC ZINC000004126542 554475713 /nfs/dbraw/zinc/47/57/13/554475713.db2.gz YAZCJJFYUKCGMM-ZONZVBGPSA-N 0 0 461.521 4.988 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000005225731 554487572 /nfs/dbraw/zinc/48/75/72/554487572.db2.gz AFFAUGLMXSRDBE-CLOONOSVSA-N 0 0 483.605 4.810 50 30 biogenic JJEARN COc1ccc(C(=O)C=CNc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 ZINC000006101574 554505375 /nfs/dbraw/zinc/50/53/75/554505375.db2.gz DCFIELGBKQRTCL-PFONDFGASA-N 0 0 452.532 4.622 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000006196401 554518577 /nfs/dbraw/zinc/51/85/77/554518577.db2.gz ZRBCJVFBJNSUPM-BCHFMIIMSA-N 0 0 477.557 4.637 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000006444652 554538911 /nfs/dbraw/zinc/53/89/11/554538911.db2.gz UPQNUZINAFLJOH-HXUWFJFHSA-N 0 0 463.559 4.936 50 30 JJEARN O=C(Oc1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1)c1ccco1 ZINC000006473860 554543693 /nfs/dbraw/zinc/54/36/93/554543693.db2.gz BPSWHJXYVTYCME-OVVQPSECSA-N 0 0 483.532 4.864 50 30 JJEARN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Cl ZINC000006886508 554560438 /nfs/dbraw/zinc/56/04/38/554560438.db2.gz VVLYWGSZKDDWBW-WOJGMQOQSA-N 0 0 475.353 4.989 50 30 JJEARN N=C(NOC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(Br)cc1 ZINC000006975020 554562987 /nfs/dbraw/zinc/56/29/87/554562987.db2.gz HNJYVQPVQZJNPI-UHFFFAOYSA-N 0 0 452.519 4.652 50 30 JJEARN COc1cccc(C(=O)CSc2nsc(SCC(=O)c3cccc(OC)c3)c2C#N)c1 ZINC000008382946 554566077 /nfs/dbraw/zinc/56/60/77/554566077.db2.gz XHTBQCUYVXEYDT-UHFFFAOYSA-N 0 0 470.597 4.982 50 30 JJEARN Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(C=NN=c2nc(NCc3ccccc3)[nH]c(N(C)C)n2)o1 ZINC000008383256 554566365 /nfs/dbraw/zinc/56/63/65/554566365.db2.gz VKSFBMVTVWXSCM-JFLMPSFJSA-N 0 0 486.536 4.781 50 30 JJEARN O=C1/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000008384054 554567376 /nfs/dbraw/zinc/56/73/76/554567376.db2.gz RJSAAYBSBUFHIX-JTUXUYRKSA-N 0 0 490.541 4.829 50 30 JJEARN CCN=C(Nc1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000008396977 554571911 /nfs/dbraw/zinc/57/19/11/554571911.db2.gz IBHGHKGQHYMBKV-QGZVFWFLSA-N 0 0 452.363 4.664 50 30 JJEARN CCOc1ccc(N2C(=O)C[C@H](SC(=NC)Nc3cc(Cl)cc(Cl)c3)C2=O)cc1 ZINC000008407933 554577125 /nfs/dbraw/zinc/57/71/25/554577125.db2.gz ZJMNDMQQRDCXIW-KRWDZBQOSA-N 0 0 452.363 4.664 50 30 JJEARN COc1ccc([C@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000008413411 554578063 /nfs/dbraw/zinc/57/80/63/554578063.db2.gz FKDPKLCPJUMEJY-QHCPKHFHSA-N 0 0 475.570 4.920 50 30 JJEARN N=c1c2sc3nc4ccccc4n3c2ncn1/N=C/c1ccc(OCc2ccccc2)cc1 ZINC000008426341 554581389 /nfs/dbraw/zinc/58/13/89/554581389.db2.gz MLMMNEHQAGPPPM-QMKOEEHCSA-N 0 0 450.527 4.839 50 30 JJEARN CCCCCCCCN1C(=O)C(=CNc2sccc2C(=O)OC)C(=O)N(CCCC)C1=O ZINC000008431320 554584350 /nfs/dbraw/zinc/58/43/50/554584350.db2.gz CDHUJQQBSXVKAC-FBMGVBCBSA-N 0 0 463.600 4.782 50 30 JJEARN CCN1C(=O)C[C@@H](C(=O)Nc2cccc(OC)c2)S/C1=N\c1cc(Cl)cc(Cl)c1 ZINC000008432500 554585815 /nfs/dbraw/zinc/58/58/15/554585815.db2.gz IUUHDISQDQLGGH-DJUDNFEDSA-N 0 0 452.363 4.982 50 30 JJEARN CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1 ZINC000008435261 554587453 /nfs/dbraw/zinc/58/74/53/554587453.db2.gz NMZUGOFYXPZJRW-UHFFFAOYSA-N 0 0 479.444 4.687 50 30 biogenic JJEARN CCOc1c(Br)cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000008437428 554588411 /nfs/dbraw/zinc/58/84/11/554588411.db2.gz PWKBUFYDOQXQIK-LJQANCHMSA-N 0 0 484.346 4.598 50 30 JJEARN C#CCOc1ccc(C=C2SC(Nc3ccc(OC)cc3)=C(C(=O)OCC)C2=O)cc1OCC ZINC000008438407 554589395 /nfs/dbraw/zinc/58/93/95/554589395.db2.gz OKZWXVFUZWTRKM-JWGURIENSA-N 0 0 479.554 4.650 50 30 JJEARN CCOc1cccc(N2C(=O)C[C@H](SC(=NCc3ccc(OC)cc3)Nc3ccccc3)C2=O)c1 ZINC000008443409 554593081 /nfs/dbraw/zinc/59/30/81/554593081.db2.gz KOIWQBQFXAHZDK-DEOSSOPVSA-N 0 0 489.597 4.937 50 30 JJEARN Cc1cccc(Cn2cc(CN=Nc3nc(N4CCCC4)nc(N4CCCC4)n3)c3ccccc32)c1 ZINC000008451358 554597416 /nfs/dbraw/zinc/59/74/16/554597416.db2.gz ILEBHVNGCXLNKY-RDRPBHBLSA-N 0 0 480.620 4.829 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000008739150 554640955 /nfs/dbraw/zinc/64/09/55/554640955.db2.gz HAJWEBMESMKXSP-QHCPKHFHSA-N 0 0 462.502 4.907 50 30 JJEARN COc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2C)cc1 ZINC000008741738 554644389 /nfs/dbraw/zinc/64/43/89/554644389.db2.gz ZPEIYUMLGKDPBB-UBFVSLLYSA-N 0 0 499.592 4.867 50 30 JJEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(CC)cc2)cc1C ZINC000008742454 554645085 /nfs/dbraw/zinc/64/50/85/554645085.db2.gz XPGPNOVVTMYLJC-XMMPIXPASA-N 0 0 451.563 4.961 50 30 JJEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(CC)cc2)cc1C ZINC000008742453 554645169 /nfs/dbraw/zinc/64/51/69/554645169.db2.gz XPGPNOVVTMYLJC-DEOSSOPVSA-N 0 0 451.563 4.961 50 30 JJEARN O=C(N=C(Cn1cncn1)NOCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl ZINC000008762746 554662617 /nfs/dbraw/zinc/66/26/17/554662617.db2.gz LLUPTNKLHDXBIZ-UHFFFAOYSA-N 0 0 453.717 4.590 50 30 JJEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000008768371 554668932 /nfs/dbraw/zinc/66/89/32/554668932.db2.gz FODMDDWIYBMMEB-UHFFFAOYSA-N 0 0 474.464 4.693 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(OC)c2)nc1C ZINC000008779370 554676893 /nfs/dbraw/zinc/67/68/93/554676893.db2.gz ISDWRDWIGJJFMD-FQEVSTJZSA-N 0 0 490.537 4.586 50 30 JJEARN O=C(NOC(=O)c1ccc(Cl)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000008781454 554678432 /nfs/dbraw/zinc/67/84/32/554678432.db2.gz UURIJVUIZIKDPA-UHFFFAOYSA-N 0 0 471.737 4.724 50 30 JJEARN C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccccc3C)N2C1=O ZINC000008790200 554683316 /nfs/dbraw/zinc/68/33/16/554683316.db2.gz GMZIKYJEZSIUDK-AHKZPQOWSA-N 0 0 490.563 4.875 50 30 biogenic JJEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1 ZINC000008818293 554701984 /nfs/dbraw/zinc/70/19/84/554701984.db2.gz ATNVIIWTPJTMRM-FQEVSTJZSA-N 0 0 467.294 4.762 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000008818333 554702164 /nfs/dbraw/zinc/70/21/64/554702164.db2.gz UWKUKMAZTBUSBK-QFIPXVFZSA-N 0 0 493.903 4.820 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000008818334 554702172 /nfs/dbraw/zinc/70/21/72/554702172.db2.gz UWKUKMAZTBUSBK-JOCHJYFZSA-N 0 0 493.903 4.820 50 30 JJEARN Cc1cccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)c1 ZINC000008818466 554702372 /nfs/dbraw/zinc/70/23/72/554702372.db2.gz JTYNOUZFYZZHKE-OCSSWDANSA-N 0 0 452.562 4.978 50 30 JJEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3cccnc3)sc2c1 ZINC000008845274 554742003 /nfs/dbraw/zinc/74/20/03/554742003.db2.gz YXZMRWFJPXZKGI-NRFANRHFSA-N 0 0 457.511 4.791 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1 ZINC000008845708 554743743 /nfs/dbraw/zinc/74/37/43/554743743.db2.gz RKQMRZCCVZLPRA-RCDICMHDSA-N 0 0 491.569 4.742 50 30 JJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1OC ZINC000008846057 554744212 /nfs/dbraw/zinc/74/42/12/554744212.db2.gz KKGSPGRGQYHWIG-XMMPIXPASA-N 0 0 454.482 4.507 50 30 JJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1OCC ZINC000008846033 554744262 /nfs/dbraw/zinc/74/42/62/554744262.db2.gz KCBMXXQNYPJRHE-RUZDIDTESA-N 0 0 468.509 4.897 50 30 JJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OC ZINC000008846250 554744697 /nfs/dbraw/zinc/74/46/97/554744697.db2.gz GADQRCLEDDXFFF-RUZDIDTESA-N 0 0 468.509 4.815 50 30 JJEARN Cc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)o1 ZINC000008846400 554744884 /nfs/dbraw/zinc/74/48/84/554744884.db2.gz ZJFYJJTZRREDJL-WOGXIUBCSA-N 0 0 453.560 4.733 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000008857687 554754298 /nfs/dbraw/zinc/75/42/98/554754298.db2.gz DTOBWZAQNINARH-VWLOTQADSA-N 0 0 489.572 4.658 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000008857686 554754337 /nfs/dbraw/zinc/75/43/37/554754337.db2.gz DTOBWZAQNINARH-RUZDIDTESA-N 0 0 489.572 4.658 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000008858106 554754812 /nfs/dbraw/zinc/75/48/12/554754812.db2.gz ZSWIBVCHJGGEKV-DEOSSOPVSA-N 0 0 474.513 4.671 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000008860025 554756547 /nfs/dbraw/zinc/75/65/47/554756547.db2.gz DSKSLHRCICOVSR-XMMPIXPASA-N 0 0 456.498 4.828 50 30 JJEARN C=CCN1C(=O)/C(=C\c2cc(OCC)c(O)c(Br)c2Br)SC1=S ZINC000008861153 554757961 /nfs/dbraw/zinc/75/79/61/554757961.db2.gz FQRLTGRSYJHUQO-JXMROGBWSA-N 0 0 479.215 4.703 50 30 JJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOCC)cc1OCC ZINC000008869575 554763253 /nfs/dbraw/zinc/76/32/53/554763253.db2.gz QCIMAHQDDFXUIM-XMMPIXPASA-N 0 0 463.530 4.728 50 30 JJEARN Clc1cccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)c1 ZINC000008872336 554768578 /nfs/dbraw/zinc/76/85/78/554768578.db2.gz CFSWEKOVCAZFGH-WGOQTCKBSA-N 0 0 475.940 4.811 50 30 JJEARN C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCCOc2ccc(C)cc2)SC1=S ZINC000008872469 554768843 /nfs/dbraw/zinc/76/88/43/554768843.db2.gz UZLVQMNHXNHMOT-XSFVSMFZSA-N 0 0 456.545 4.748 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000008896718 554786820 /nfs/dbraw/zinc/78/68/20/554786820.db2.gz RDPZQWZLUDDJDL-QHCPKHFHSA-N 0 0 491.617 4.698 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC ZINC000008902315 554796353 /nfs/dbraw/zinc/79/63/53/554796353.db2.gz PWRLEFJARBLNFL-LJQANCHMSA-N 0 0 468.506 4.699 50 30 JJEARN COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000008922083 554818823 /nfs/dbraw/zinc/81/88/23/554818823.db2.gz ZDBSFGAAMPNFHR-XCVCLJGOSA-N 0 0 451.406 4.866 50 30 JJEARN COC(=O)[C@H](/C=N/OCc1ccc(Cl)cc1Cl)NC(=O)c1ccc(Cl)cc1Cl ZINC000008925766 554821820 /nfs/dbraw/zinc/82/18/20/554821820.db2.gz BEXIFVOBLOCMIJ-KSVWHXBKSA-N 0 0 464.132 4.774 50 30 JJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1C#N ZINC000008945216 554833223 /nfs/dbraw/zinc/83/32/23/554833223.db2.gz HGJAVJPYVYIREJ-UHFFFAOYSA-N 0 0 487.541 4.534 50 30 JJEARN CCCCOc1cc(/C=C2\S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(CC)C2=O)ccc1OC ZINC000008951631 554834676 /nfs/dbraw/zinc/83/46/76/554834676.db2.gz ZAIWKRUEEPVESM-YFGQCYJXSA-N 0 0 488.631 4.864 50 30 JJEARN N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1nc2c(cccc2[N+](=O)[O-])s1 ZINC000008965046 554839206 /nfs/dbraw/zinc/83/92/06/554839206.db2.gz BMIDGMVLVHIOCC-UHFFFAOYSA-N 0 0 453.530 4.930 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cc(OC)c(O)c(OC)c2)cc1OC ZINC000008990509 554852012 /nfs/dbraw/zinc/85/20/12/554852012.db2.gz QMRCKBSGAQGXAA-IZHWHUGBSA-N 0 0 492.528 4.681 50 30 JJEARN CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C/c2cn(C)c4ccccc24)C3=O)cc1 ZINC000008992455 554853320 /nfs/dbraw/zinc/85/33/20/554853320.db2.gz AHSMVKGMGHJOMI-DHRITJCHSA-N 0 0 488.521 4.521 50 30 JJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008997016 554858672 /nfs/dbraw/zinc/85/86/72/554858672.db2.gz ZUIZRKXSGWQGLB-HSZRJFAPSA-N 0 0 479.964 4.992 50 30 JJEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)NCCc2ccc(Cl)cc2)c1 ZINC000009120988 554914424 /nfs/dbraw/zinc/91/44/24/554914424.db2.gz LFZJKFCDZGHVEK-UHFFFAOYSA-N 0 0 489.000 4.639 50 30 JJEARN C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2cccnc2)n1C1CC1 ZINC000009155631 554945764 /nfs/dbraw/zinc/94/57/64/554945764.db2.gz MOYQOYPSJURLAJ-UHFFFAOYSA-N 0 0 490.452 4.806 50 30 JJEARN N#CCCn1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c(-c2ccc(Cl)cc2)n1 ZINC000009157531 554946982 /nfs/dbraw/zinc/94/69/82/554946982.db2.gz ZYQBVULXZMYWSN-YADARESESA-N 0 0 461.953 4.863 50 30 JJEARN O=C(OC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21)c1ccco1 ZINC000009206656 554975955 /nfs/dbraw/zinc/97/59/55/554975955.db2.gz LJCJLBFGULNJDJ-UHFFFAOYSA-N 0 0 485.517 4.893 50 30 JJEARN COc1cc(/C=C2/SC(=O)N(C)C2=O)c(Br)cc1OCc1ccccc1C#N ZINC000009323259 555096523 /nfs/dbraw/zinc/09/65/23/555096523.db2.gz AMCBJIMKEFVVHG-QGMBQPNBSA-N 0 0 459.321 4.574 50 30 JJEARN Cc1nc(N2CCN(CC(=O)N(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000009340273 555108675 /nfs/dbraw/zinc/10/86/75/555108675.db2.gz IFARGZADYWFVCT-UHFFFAOYSA-N 0 0 495.627 4.600 50 30 JJEARN CC[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1Cc1ccccc1)N(C)C ZINC000009375539 555136237 /nfs/dbraw/zinc/13/62/37/555136237.db2.gz IYMRHSYOOLRCOY-FQEVSTJZSA-N 0 0 494.690 4.882 50 30 JJEARN N#Cc1c(NC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)sc2c1CCCCC2 ZINC000009403254 555161526 /nfs/dbraw/zinc/16/15/26/555161526.db2.gz WTMAWIZCDXAIAS-UHFFFAOYSA-N 0 0 471.494 4.825 50 30 JJEARN N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCC(=O)c1ccc2c(c1)OCO2 ZINC000009419803 555186544 /nfs/dbraw/zinc/18/65/44/555186544.db2.gz GMSDJPJMINJHPR-UHFFFAOYSA-N 0 0 476.457 4.968 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccncc1 ZINC000009464036 555235253 /nfs/dbraw/zinc/23/52/53/555235253.db2.gz MZBSBJQJZOHWOU-VWLOTQADSA-N 0 0 472.541 4.584 50 30 JJEARN C=CCn1c(SCC(=O)N[C@@H](C)c2cccc(Cl)c2)nnc1[C@H]1COc2ccccc2O1 ZINC000009478291 555260135 /nfs/dbraw/zinc/26/01/35/555260135.db2.gz MCAAULNMUMAXLT-MGPUTAFESA-N 0 0 470.982 4.600 50 30 JJEARN N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)s2)cc1 ZINC000009493970 555277271 /nfs/dbraw/zinc/27/72/71/555277271.db2.gz QWGVFGGAIRZBCM-UHFFFAOYSA-N 0 0 480.575 4.853 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2-c2ccc(C)cc2)cc1 ZINC000009507877 555293224 /nfs/dbraw/zinc/29/32/24/555293224.db2.gz DAHKQRIFZBLUSE-UHFFFAOYSA-N 0 0 455.543 4.854 50 30 JJEARN O=C(CSc1cc(Cl)ccc1Cl)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013147679 555346799 /nfs/dbraw/zinc/34/67/99/555346799.db2.gz PGKCMZRNDKTUGC-UHFFFAOYSA-N 0 0 486.446 4.975 50 30 JJEARN Cc1ccc(-c2nc(SCC(=O)NC[C@H]3COc4ccccc4O3)c(C#N)c3c2CCCC3)cc1 ZINC000009554175 555350617 /nfs/dbraw/zinc/35/06/17/555350617.db2.gz FOMDTAUMPMMZKB-FQEVSTJZSA-N 0 0 485.609 4.856 50 30 JJEARN C=CCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1nc2c(s1)CCCC2 ZINC000013149876 555353887 /nfs/dbraw/zinc/35/38/87/555353887.db2.gz SRSCWVFNCCUXQO-UHFFFAOYSA-N 0 0 481.643 4.988 50 30 JJEARN C=CCN(C(=O)CSc1nnc(-c2ccccc2Cl)n1N)c1nc(-c2ccccc2)cs1 ZINC000009642415 555354956 /nfs/dbraw/zinc/35/49/56/555354956.db2.gz XIKGGYUHLRNVNU-UHFFFAOYSA-N 0 0 483.022 4.747 50 30 JJEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(Br)c1O ZINC000009560033 555355624 /nfs/dbraw/zinc/35/56/24/555355624.db2.gz PPUQCOVGSSLGEV-OCCSQVGLSA-N 0 0 476.754 4.821 50 30 JJEARN CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)Nc3cccc(C#N)c3)c3ccccc3C(=O)N1CC2 ZINC000009560515 555357421 /nfs/dbraw/zinc/35/74/21/555357421.db2.gz POQYNBLALMEOAA-RRPNLBNLSA-N 0 0 481.552 4.831 50 30 JJEARN COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)Nc1cccc(C#N)c1 ZINC000013164298 555364605 /nfs/dbraw/zinc/36/46/05/555364605.db2.gz PKIULDBJXCMAEU-UHFFFAOYSA-N 0 0 499.596 4.773 50 30 JJEARN CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c1C ZINC000013282748 555370886 /nfs/dbraw/zinc/37/08/86/555370886.db2.gz OAWRCZBTFXBQPR-JOCHJYFZSA-N 0 0 493.947 4.635 50 30 JJEARN CN(C)c1ccc(CN2CCN(Cc3ccc(N(C)C)cc3)c3cc(C#N)c(C#N)cc32)cc1 ZINC000009668065 555381753 /nfs/dbraw/zinc/38/17/53/555381753.db2.gz DEBJGOFEDHOZEC-UHFFFAOYSA-N 0 0 450.590 4.589 50 30 JJEARN N#Cc1ccsc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000009583000 555390294 /nfs/dbraw/zinc/39/02/94/555390294.db2.gz YQHWFMYAXJWDAE-CMDGGOBGSA-N 0 0 460.540 4.729 50 30 JJEARN Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000009601193 555425434 /nfs/dbraw/zinc/42/54/34/555425434.db2.gz OCHVXNAORKMYGR-UHFFFAOYSA-N 0 0 474.011 4.590 50 30 JJEARN Cc1ccc(/C=N/n2c3nc4ccccc4nc3c3c2ncn(CCc2ccccc2)c3=O)cc1 ZINC000013514104 555484867 /nfs/dbraw/zinc/48/48/67/555484867.db2.gz UIDVQYLCZLTFFF-OCSSWDANSA-N 0 0 458.525 4.728 50 30 JJEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(Cl)c(O)c(OCC)c2)cc1 ZINC000013568528 555506467 /nfs/dbraw/zinc/50/64/67/555506467.db2.gz GSSLPSOOEFHVCT-YJBOKZPZSA-N 0 0 455.938 4.847 50 30 JJEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)cc(OC)c1OC ZINC000013568675 555507133 /nfs/dbraw/zinc/50/71/33/555507133.db2.gz XEQPVGYXTFOUIC-FXAWDEMLSA-N 0 0 465.546 4.504 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000013571313 555509639 /nfs/dbraw/zinc/50/96/39/555509639.db2.gz NICSPSSDMLAASA-QHCPKHFHSA-N 0 0 460.486 4.648 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc4c(c3)OCO4)C2)[C@@H]1c1ccc(Br)cc1 ZINC000019848687 555510607 /nfs/dbraw/zinc/51/06/07/555510607.db2.gz GJFDKSYOZIHNKR-WAIKUNEKSA-N 0 0 496.357 4.712 50 30 JJEARN COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)ccc1OC(F)F ZINC000013576510 555515585 /nfs/dbraw/zinc/51/55/85/555515585.db2.gz UJBBZIKGXLTEQI-UHFFFAOYSA-N 0 0 465.456 4.501 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 ZINC000019898588 555534466 /nfs/dbraw/zinc/53/44/66/555534466.db2.gz NPLYUEVLWYUSJT-FQEVSTJZSA-N 0 0 474.319 4.998 50 30 JJEARN COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O ZINC000019901262 555535467 /nfs/dbraw/zinc/53/54/67/555535467.db2.gz YRGDJMNKAWUAOU-OAQYLSRUSA-N 0 0 458.986 4.671 50 30 JJEARN COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(C#N)cc3)nnc2[C@H](C)N2CCCCC2)cc1 ZINC000009847273 555548285 /nfs/dbraw/zinc/54/82/85/555548285.db2.gz ASNMKLCCTRSUQT-OALUTQOASA-N 0 0 490.633 4.814 50 30 JJEARN C=CCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000013648298 555552676 /nfs/dbraw/zinc/55/26/76/555552676.db2.gz UDBYTGSCNFXKDA-LGMDPLHJSA-N 0 0 451.598 4.541 50 30 JJEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000013719215 555595429 /nfs/dbraw/zinc/59/54/29/555595429.db2.gz ZJMRZCOGUQNPKU-LJQANCHMSA-N 0 0 457.317 4.507 50 30 JJEARN N#Cc1c(N)nc2sc(C(=O)c3cccc(Br)c3)c(N)c2c1-c1ccc(O)cc1 ZINC000020029179 555604377 /nfs/dbraw/zinc/60/43/77/555604377.db2.gz UFARBZLTQONPGK-UHFFFAOYSA-N 0 0 465.332 4.698 50 30 JJEARN CC(C)=NNc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCN(Cc1ccccc1)C3 ZINC000020032978 555608156 /nfs/dbraw/zinc/60/81/56/555608156.db2.gz ORYHJMNKLHJOSL-UHFFFAOYSA-N 0 0 457.603 4.872 50 30 JJEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020064587 555624860 /nfs/dbraw/zinc/62/48/60/555624860.db2.gz KDLCONYZHWXLJI-DEOSSOPVSA-N 0 0 497.035 4.938 50 30 JJEARN COc1ccc(/C=N/N=C2/NC(=O)/C(=C\c3cc([N+](=O)[O-])ccc3Cl)S2)cc1Br ZINC000020071634 555627823 /nfs/dbraw/zinc/62/78/23/555627823.db2.gz XNTVNLKUHPTRME-GLRRQXCISA-N 0 0 495.742 4.613 50 30 JJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c1C#N ZINC000020079951 555628836 /nfs/dbraw/zinc/62/88/36/555628836.db2.gz MONPFKZWAXQYEW-UHFFFAOYSA-N 0 0 463.509 4.751 50 30 JJEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(OC)c(F)c2)CC1 ZINC000020100862 555633846 /nfs/dbraw/zinc/63/38/46/555633846.db2.gz LKFWWGXQNSOYEQ-UHFFFAOYSA-N 0 0 457.553 4.700 50 30 JJEARN CCCN1C(=O)/C(=C/c2ccc(OCC(N)=O)c(Br)c2)S/C1=N\c1ccc(C)cc1 ZINC000013894850 555642532 /nfs/dbraw/zinc/64/25/32/555642532.db2.gz CLNLJVXWVSQDDC-TVNBHEQGSA-N 0 0 488.407 4.636 50 30 JJEARN C=CCN1C(=O)/C(=C/c2ccccc2OCCOCCOc2ccc(C)cc2)SC1=S ZINC000013896151 555643388 /nfs/dbraw/zinc/64/33/88/555643388.db2.gz PAABGNQPWVBYRV-XLNRJJMWSA-N 0 0 455.601 4.857 50 30 JJEARN COc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C)cc(Br)c1OCC#N ZINC000013915094 555646691 /nfs/dbraw/zinc/64/66/91/555646691.db2.gz NXNLGNFEOXNPGB-SXGWCWSVSA-N 0 0 460.715 4.820 50 30 JJEARN CCOC(=O)COc1ccccc1/C=C1\CCC/C(=C\c2ccccc2OCC(=O)OCC)C1=O ZINC000013915609 555647317 /nfs/dbraw/zinc/64/73/17/555647317.db2.gz WLXAAGBLLMOJOI-LKNRODPVSA-N 0 0 478.541 4.790 50 30 JJEARN COc1ccc(/N=C2\S[C@@H](C(=O)NCCc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000013940976 555652122 /nfs/dbraw/zinc/65/21/22/555652122.db2.gz UONCUYJRWZEJEE-FJOMVMCCSA-N 0 0 491.588 4.715 50 30 JJEARN CCOc1cc(C=NNc2nc3ccccc3s2)ccc1OS(=O)(=O)c1ccccc1 ZINC000013941895 555652724 /nfs/dbraw/zinc/65/27/24/555652724.db2.gz FGJQZRKKRYSPMH-HZHRSRAPSA-N 0 0 453.545 4.909 50 30 JJEARN CCCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000020117767 555654783 /nfs/dbraw/zinc/65/47/83/555654783.db2.gz RKYLYGQPORLLNX-UHFFFAOYSA-N 0 0 460.368 4.948 50 30 JJEARN COc1ccc(/N=C2\NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccccc3)S2)cc1 ZINC000014008717 555668976 /nfs/dbraw/zinc/66/89/76/555668976.db2.gz ZQSZTGBBMQYRAO-PXLXIMEGSA-N 0 0 459.527 4.604 50 30 JJEARN C=CCn1c(=O)c2c3c(sc2nc1SCCCc1nc(-c2ccncc2)no1)CCCC3 ZINC000014021960 555673328 /nfs/dbraw/zinc/67/33/28/555673328.db2.gz OTXJKSFBOLTBFF-UHFFFAOYSA-N 0 0 465.604 4.693 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@@H]1COc2ccccc2O1 ZINC000014077859 555681116 /nfs/dbraw/zinc/68/11/16/555681116.db2.gz IYSVVJDGTCPTLS-KUHUBIRLSA-N 0 0 456.955 4.749 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc2ccccc21 ZINC000020190864 555692122 /nfs/dbraw/zinc/69/21/22/555692122.db2.gz ZVYXALBLXASFEL-IGUJJWBZSA-N 0 0 493.625 4.749 50 30 JJEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1ccc(Br)s1 ZINC000014128579 555697578 /nfs/dbraw/zinc/69/75/78/555697578.db2.gz URMYCQSAJMWGMN-UHFFFAOYSA-N 0 0 468.373 4.981 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccs2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000020324306 555772231 /nfs/dbraw/zinc/77/22/31/555772231.db2.gz CVNYNFCLNKLLTF-MIAKESKMSA-N 0 0 467.562 4.971 50 30 JJEARN C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(I)cc3)o2)SC1=S ZINC000015011409 555854383 /nfs/dbraw/zinc/85/43/83/555854383.db2.gz MBBYOUJZZIGAKX-XNTDXEJSSA-N 0 0 453.326 4.938 50 30 JJEARN CN(Cc1ccc(Cl)s1)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1 ZINC000022019529 555862298 /nfs/dbraw/zinc/86/22/98/555862298.db2.gz WGEFMGCKSDEJGS-UHFFFAOYSA-N 0 0 481.002 4.723 50 30 JJEARN CCOc1ccc(Nc2ncccc2C(=O)OCC(=O)Nc2c(C#N)oc3ccccc32)cc1 ZINC000015088056 555875430 /nfs/dbraw/zinc/87/54/30/555875430.db2.gz LWIZVENKRXNYRL-UHFFFAOYSA-N 0 0 456.458 4.637 50 30 JJEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000012140064 555916711 /nfs/dbraw/zinc/91/67/11/555916711.db2.gz MJSYGGGWRPCVTO-UHFFFAOYSA-N 0 0 465.600 4.572 50 30 JJEARN C[C@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000022929777 555982434 /nfs/dbraw/zinc/98/24/34/555982434.db2.gz PWUNCQXOEGVZRH-QGZVFWFLSA-N 0 0 496.961 4.612 50 30 JJEARN C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000022929781 555982477 /nfs/dbraw/zinc/98/24/77/555982477.db2.gz PWUNCQXOEGVZRH-KRWDZBQOSA-N 0 0 496.961 4.612 50 30 JJEARN COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OCCC(C)C ZINC000012529317 555998976 /nfs/dbraw/zinc/99/89/76/555998976.db2.gz RLNKWVJOXYMDBU-WUXMJOGZSA-N 0 0 457.592 4.801 50 30 JJEARN C=CCn1c(Cc2csc(NC(=O)Cc3ccc(OCc4c(C)noc4C)cc3)n2)n[nH]c1=S ZINC000023041816 556001480 /nfs/dbraw/zinc/00/14/80/556001480.db2.gz UWDWTTMTNFESDO-UHFFFAOYSA-N 0 0 496.618 4.539 50 30 JJEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CN2CC=C(c3c[nH]c4ncccc34)CC2)c1C#N ZINC000012532733 556003934 /nfs/dbraw/zinc/00/39/34/556003934.db2.gz NAGMTXHBXPDXIN-UHFFFAOYSA-N 0 0 468.536 4.709 50 30 JJEARN C=CCNc1nn(CC(=O)Nc2c(C)cccc2CC)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1 ZINC000023125518 556013810 /nfs/dbraw/zinc/01/38/10/556013810.db2.gz FYOTYRHEYFKJOT-UHFFFAOYSA-N 0 0 491.983 4.943 50 30 JJEARN COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)cc1 ZINC000015856297 556024251 /nfs/dbraw/zinc/02/42/51/556024251.db2.gz ZYACAELJFHKENJ-PFONDFGASA-N 0 0 450.516 4.507 50 30 JJEARN Cc1ccc(C#N)c(S(=O)(=O)N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000023447708 556063797 /nfs/dbraw/zinc/06/37/97/556063797.db2.gz FLLOSFHUXAEETR-RUZDIDTESA-N 0 0 466.006 4.616 50 30 JJEARN Cc1cc(C)c(C)c(SCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)c1C ZINC000023485334 556074964 /nfs/dbraw/zinc/07/49/64/556074964.db2.gz BVVCEFYIDPHNBY-UHFFFAOYSA-N 0 0 473.664 4.902 50 30 JJEARN COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)c1cc(C2CC2)nc(SC)c1C#N ZINC000012576097 556075733 /nfs/dbraw/zinc/07/57/33/556075733.db2.gz KWFNVBCFXVNHON-GFCCVEGCSA-N 0 0 459.955 4.707 50 30 JJEARN COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN(C)Cc2nc3ccccc3s2)cc1 ZINC000012588344 556085011 /nfs/dbraw/zinc/08/50/11/556085011.db2.gz DQDAJTZMJYTGDR-UHFFFAOYSA-N 0 0 459.575 4.655 50 30 JJEARN CCOc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c(OCC)c1 ZINC000012628566 556093392 /nfs/dbraw/zinc/09/33/92/556093392.db2.gz ROCFVUAQTSLGKY-TUXOLSEKSA-N 0 0 466.537 4.710 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)ccc2C)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000012778652 556111167 /nfs/dbraw/zinc/11/11/67/556111167.db2.gz BTOXANVDDAOQAB-UHFFFAOYSA-N 0 0 498.674 4.753 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1C1CCCCC1 ZINC000012814631 556115248 /nfs/dbraw/zinc/11/52/48/556115248.db2.gz JVZOSCHKOQJHBA-ASXFNGKXSA-N 0 0 471.671 4.787 50 30 JJEARN C=CCN(C(=O)[C@H](C)Oc1ccc(C)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000012824013 556115905 /nfs/dbraw/zinc/11/59/05/556115905.db2.gz KVPTUGGUYKATJR-KRWDZBQOSA-N 0 0 456.589 4.509 50 30 JJEARN CCN(CC)S(=O)(=O)c1ccc([C@H](/C=N/OC)c2ncc(C(F)(F)F)cc2Cl)s1 ZINC000012858740 556118644 /nfs/dbraw/zinc/11/86/44/556118644.db2.gz XTSKFQNJKJFHMW-RPCHLKFKSA-N 0 0 469.938 4.610 50 30 JJEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCc4cc(OC)c(OC)cc4C3)c(=O)oc2c1 ZINC000012899518 556125657 /nfs/dbraw/zinc/12/56/57/556125657.db2.gz TZNONSDIVXXNKL-UHFFFAOYSA-N 0 0 477.557 4.591 50 30 biogenic JJEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1 ZINC000024284831 556128552 /nfs/dbraw/zinc/12/85/52/556128552.db2.gz RRWOQEPRUHMWOM-QGZVFWFLSA-N 0 0 463.481 4.508 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000016713618 556154382 /nfs/dbraw/zinc/15/43/82/556154382.db2.gz WGWPPBRQLMDBRT-SANMLTNESA-N 0 0 487.552 4.889 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OCCC)cc2)cc1 ZINC000016734470 556155586 /nfs/dbraw/zinc/15/55/86/556155586.db2.gz RZWDWGRXZXGZKC-XMMPIXPASA-N 0 0 465.546 4.655 50 30 JJEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCCC[C@@H]2c2nc3ccccc3s2)c1C#N ZINC000024993508 556171577 /nfs/dbraw/zinc/17/15/77/556171577.db2.gz CWMWMTZTNVXTND-DENIHFKCSA-N 0 0 477.634 4.931 50 30 JJEARN CCCCc1ccc2[nH]cc(CCNC(c3ccc(C)cc3)=C3C(=O)N(C)C(=O)N(C)C3=O)c2c1 ZINC000016957094 556187989 /nfs/dbraw/zinc/18/79/89/556187989.db2.gz NEPFURBVRYNSFE-GNVQSUKOSA-N 0 0 472.589 4.517 50 30 JJEARN COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1cc(Cl)ccc1C#N)CC2 ZINC000012999885 556192602 /nfs/dbraw/zinc/19/26/02/556192602.db2.gz MXBVZXRXCFYPEG-SANMLTNESA-N 0 0 461.949 4.815 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000017045252 556210719 /nfs/dbraw/zinc/21/07/19/556210719.db2.gz ZKMBHFUXQYIMCW-FQEVSTJZSA-N 0 0 464.345 4.925 50 30 JJEARN CC(=O)CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000017173021 556231624 /nfs/dbraw/zinc/23/16/24/556231624.db2.gz NCGPEJDCQVPKRA-MRXNPFEDSA-N 0 0 478.401 4.958 50 30 JJEARN O=C(/N=C1\C=C/C(=N\S(=O)(=O)c2ccccc2)C=C1OCc1ccccc1)c1ccccc1 ZINC000025782410 556234384 /nfs/dbraw/zinc/23/43/84/556234384.db2.gz XQGPEMMMGBOHDH-LVJSUTJDSA-N 0 0 456.523 4.768 50 30 JJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)sc2C1 ZINC000013038521 556236790 /nfs/dbraw/zinc/23/67/90/556236790.db2.gz IJDWGMDPFWPTRT-CYBMUJFWSA-N 0 0 478.574 4.961 50 30 JJEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3N=C(SCc4ccccc4)NN32)cc1OC ZINC000017242559 556243547 /nfs/dbraw/zinc/24/35/47/556243547.db2.gz AUCHSPLJAFNSMH-QHCPKHFHSA-N 0 0 476.602 4.867 50 30 JJEARN COc1cccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)c1 ZINC000017242685 556243609 /nfs/dbraw/zinc/24/36/09/556243609.db2.gz QPKHQXJBJCYIBO-HSZRJFAPSA-N 0 0 490.560 4.638 50 30 JJEARN COc1ccc(-c2nc3n(n2)[C@@H](c2cc(OC)ccc2OC)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000017242752 556243873 /nfs/dbraw/zinc/24/38/73/556243873.db2.gz DEIQJNJCVLCFPL-QHCPKHFHSA-N 0 0 460.534 4.629 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(Br)c2)cc1F ZINC000026459027 556254486 /nfs/dbraw/zinc/25/44/86/556254486.db2.gz WGIAZHLAACMNBQ-FQEVSTJZSA-N 0 0 486.293 4.968 50 30 JJEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000017778918 556266175 /nfs/dbraw/zinc/26/61/75/556266175.db2.gz XOFMOMDBNYTWME-QFIPXVFZSA-N 0 0 455.426 4.515 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000017886817 556270023 /nfs/dbraw/zinc/27/00/23/556270023.db2.gz OOHLXIMQUPMQKM-JOCHJYFZSA-N 0 0 464.905 4.531 50 30 JJEARN N#CCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)c1ccccc1 ZINC000013075715 556277452 /nfs/dbraw/zinc/27/74/52/556277452.db2.gz ZLLJOEXBFAMJAE-OAQYLSRUSA-N 0 0 482.009 4.816 50 30 JJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000018060511 556281547 /nfs/dbraw/zinc/28/15/47/556281547.db2.gz QTHRWCUXPOLNOQ-OAQYLSRUSA-N 0 0 452.898 4.558 50 30 JJEARN COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccccc3OC)S/C2=N\c2ccccc2)cc1 ZINC000027522571 556286343 /nfs/dbraw/zinc/28/63/43/556286343.db2.gz JMTZPNMVOWVZSO-GUMONVLZSA-N 0 0 489.597 4.907 50 30 JJEARN CN=C(Nc1ccc(Cl)c(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000018098559 556287289 /nfs/dbraw/zinc/28/72/89/556287289.db2.gz PAAGLSKWRCSFAC-MRXNPFEDSA-N 0 0 471.888 4.640 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000027527727 556289212 /nfs/dbraw/zinc/28/92/12/556289212.db2.gz VNKULUGHRDZLJG-SWHNKMGOSA-N 0 0 454.526 4.944 50 30 JJEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCN(Cc4ccccc4)CC3)C2=O)cc1Cl ZINC000027534224 556293914 /nfs/dbraw/zinc/29/39/14/556293914.db2.gz HXJXIHAYDYFDJE-WCTVFOPTSA-N 0 0 458.993 4.891 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(Cl)cc2)cc1OC ZINC000018196980 556303797 /nfs/dbraw/zinc/30/37/97/556303797.db2.gz WAVWCTWGVLEEPV-XOBRGWDASA-N 0 0 451.910 4.744 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(SC)cc2)cc1OC ZINC000018197124 556304068 /nfs/dbraw/zinc/30/40/68/556304068.db2.gz WDDOBDLYQHKDQS-BTYIYWSLSA-N 0 0 463.559 4.813 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3C(F)(F)F)C2)cc1OC ZINC000018198478 556305631 /nfs/dbraw/zinc/30/56/31/556305631.db2.gz MGNBNGPYYGNGGY-JLCFBVMHSA-N 0 0 470.451 4.730 50 30 JJEARN C[C@@H](Cc1ccc2c(c1)OCO2)[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccn3)nn21 ZINC000018198685 556305990 /nfs/dbraw/zinc/30/59/90/556305990.db2.gz HKDKLUQJVBRRNO-WNSKOXEYSA-N 0 0 475.574 4.547 50 30 JJEARN O=C1C[C@H](c2cccs2)CC2=Nc3nc(SCc4cccnc4)nn3[C@H](c3ccccn3)C12 ZINC000018199832 556307292 /nfs/dbraw/zinc/30/72/92/556307292.db2.gz IFBNHMZDJHEYSW-OPAMFIHVSA-N 0 0 472.599 4.838 50 30 JJEARN O=C1C[C@@H](c2cccs2)CC2=Nc3nc(SCc4cccnc4)nn3[C@H](c3ccccn3)C12 ZINC000018199830 556307299 /nfs/dbraw/zinc/30/72/99/556307299.db2.gz IFBNHMZDJHEYSW-KSFYIVLOSA-N 0 0 472.599 4.838 50 30 JJEARN O=C1C[C@H](c2ccco2)CC2=Nc3nc(SCc4cccnc4)nn3[C@H](c3ccccc3)C12 ZINC000018200023 556307492 /nfs/dbraw/zinc/30/74/92/556307492.db2.gz GEVIVEOXHYOACX-WZONZLPQSA-N 0 0 455.543 4.974 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(C(F)(F)F)cc3)C2)cc1OC ZINC000018200309 556307859 /nfs/dbraw/zinc/30/78/59/556307859.db2.gz UMGMLZFEJAJYEK-QRQCRPRQSA-N 0 0 470.451 4.730 50 30 JJEARN C=CCN1C(=O)/C(=C2\SC(C)=C(C)N2c2nccs2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000018227815 556313151 /nfs/dbraw/zinc/31/31/51/556313151.db2.gz YLGIZPGTNKSBRJ-IPSUPRIVSA-N 0 0 490.657 4.623 50 30 JJEARN C=CCn1c(C)cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2CC=C)c1C ZINC000013112839 556315285 /nfs/dbraw/zinc/31/52/85/556315285.db2.gz YMMIBWHFCAIUSO-QFIPXVFZSA-N 0 0 450.564 4.556 50 30 JJEARN COc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc(I)c1OC ZINC000018254839 556316993 /nfs/dbraw/zinc/31/69/93/556316993.db2.gz RYVBCJJUYVFXDA-YVLHZVERSA-N 0 0 494.354 4.817 50 30 JJEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)c1C#N ZINC000013115103 556321801 /nfs/dbraw/zinc/32/18/01/556321801.db2.gz QDSQHODCDGIAAM-WIYYLYMNSA-N 0 0 463.607 4.541 50 30 JJEARN C=CCn1c(S[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1[C@H]1COc2ccccc2O1 ZINC000013117385 556326960 /nfs/dbraw/zinc/32/69/60/556326960.db2.gz QGOUDZIQDOYRGU-RHSMWYFYSA-N 0 0 481.603 4.745 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cc(-c3ccc(C)cc3)no2)nnc1[C@H]1COc2ccccc2O1 ZINC000013120896 556334740 /nfs/dbraw/zinc/33/47/40/556334740.db2.gz NQGUPMWTBVGQDH-OAQYLSRUSA-N 0 0 489.557 4.671 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(I)c1 ZINC000019313882 556340145 /nfs/dbraw/zinc/34/01/45/556340145.db2.gz NYVBSPBIIQVZRP-VGSWGCGISA-N 0 0 499.348 4.826 50 30 JJEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019314651 556340488 /nfs/dbraw/zinc/34/04/88/556340488.db2.gz KNCJYEWLYSHVAT-DEOSSOPVSA-N 0 0 490.512 4.671 50 30 JJEARN COC(=O)c1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019535815 556353033 /nfs/dbraw/zinc/35/30/33/556353033.db2.gz LTUQKOMZAFDBKS-HSZRJFAPSA-N 0 0 451.563 4.953 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nc2sc3c(c2c1=O)CCCCC3 ZINC000013133989 556360937 /nfs/dbraw/zinc/36/09/37/556360937.db2.gz JJGKYXUZAKKPDD-MRXNPFEDSA-N 0 0 465.644 4.983 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Br ZINC000019770195 556367708 /nfs/dbraw/zinc/36/77/08/556367708.db2.gz GZTVDVLIZVPREA-IBGZPJMESA-N 0 0 450.398 4.713 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000019770932 556368397 /nfs/dbraw/zinc/36/83/97/556368397.db2.gz KPGWFRLQVMWSOB-OSPHWJPCSA-N 0 0 450.966 4.941 50 30 JJEARN C=CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c([N+](=O)[O-])c2)SC1=S ZINC000019800473 556377530 /nfs/dbraw/zinc/37/75/30/556377530.db2.gz CDSVSUWZDBBRAC-DEDYPNTBSA-N 0 0 478.555 4.843 50 30 JJEARN COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c([N+](=O)[O-])cc1OC ZINC000019805280 556379029 /nfs/dbraw/zinc/37/90/29/556379029.db2.gz UOJHHNJBYGQZCI-HSZRJFAPSA-N 0 0 484.549 4.702 50 30 JJEARN CCCCN1C(=O)CC[C@@H](C(=O)OCc2cn3ccccc3c2C#N)[C@H]1c1ccccc1OC ZINC000032899044 556526697 /nfs/dbraw/zinc/52/66/97/556526697.db2.gz IGEALGKYWOANFC-QFQXNSOFSA-N 0 0 459.546 4.643 50 30 JJEARN CCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)Nc2c(C)cc(C)cc2C)cc(C#N)c1=O ZINC000032935003 556550186 /nfs/dbraw/zinc/55/01/86/556550186.db2.gz UEMNFZCYBABGJQ-UHFFFAOYSA-N 0 0 489.547 4.833 50 30 JJEARN COc1ccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943067 556553482 /nfs/dbraw/zinc/55/34/82/556553482.db2.gz GOGWVYRKCMOAAG-UHFFFAOYSA-N 0 0 472.545 4.634 50 30 biogenic JJEARN COc1ccc(NC(=NC(=O)c2ccccc2C)NCCc2c[nH]c3ccccc23)cc1OC ZINC000032943105 556553613 /nfs/dbraw/zinc/55/36/13/556553613.db2.gz NAYDBCUQAVENHL-UHFFFAOYSA-N 0 0 456.546 4.934 50 30 biogenic JJEARN COc1cccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943275 556554409 /nfs/dbraw/zinc/55/44/09/556554409.db2.gz SYXAXONVDOJZAT-UHFFFAOYSA-N 0 0 472.545 4.634 50 30 biogenic JJEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cc1)c1cccnc1 ZINC000032943262 556554431 /nfs/dbraw/zinc/55/44/31/556554431.db2.gz YIIYAZSOCFXLQK-UHFFFAOYSA-N 0 0 462.351 4.766 50 30 JJEARN CCc1cccc(NC(=NC(=O)c2ccc(F)cc2)N2CCN(c3ccccc3OC)CC2)c1 ZINC000032946279 556560820 /nfs/dbraw/zinc/56/08/20/556560820.db2.gz BCJBSGXKQAARHQ-UHFFFAOYSA-N 0 0 460.553 4.827 50 30 JJEARN COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CCc4ccccc43)c3ccccc23)cc1OC ZINC000008430738 562939199 /nfs/dbraw/zinc/93/91/99/562939199.db2.gz VWMLIMSRVTZCCA-CYNGKWMKSA-N 0 0 482.580 4.978 50 30 JJEARN Cc1sc2c(c1C)c(=O)n(-c1cccc(C(F)(F)F)c1)c(=O)n2Cc1ccccc1C#N ZINC000008593233 562943328 /nfs/dbraw/zinc/94/33/28/562943328.db2.gz ZWKGCYUPAFSROI-UHFFFAOYSA-N 0 0 455.461 4.770 50 30 JJEARN CCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCCCCC3)c(C#N)c1C ZINC000037866209 563131082 /nfs/dbraw/zinc/13/10/82/563131082.db2.gz FJGFNKXGFDFUNI-UHFFFAOYSA-N 0 0 468.604 4.761 50 30 aggregator JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCOC)cc1OCC ZINC000008384170 569589178 /nfs/dbraw/zinc/58/91/78/569589178.db2.gz KVDFHRHOOQIPIK-VWLOTQADSA-N 0 0 495.572 4.664 50 30 JJEARN O=C1/C(=N\c2ccc3ccccc3c2)c2ccccc2N1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008443470 569590498 /nfs/dbraw/zinc/59/04/98/569590498.db2.gz SRSZKCPYVIORIJ-HYOGKJQXSA-N 0 0 491.551 4.995 50 30 JJEARN C=CCc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(OCC)c1O ZINC000008452360 569591010 /nfs/dbraw/zinc/59/10/10/569591010.db2.gz UFAOABLZJNPGAP-KZSGMEKTSA-N 0 0 466.559 4.930 50 30 JJEARN COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N/C=N/OCCOc1cccc(C(F)(F)F)c1 ZINC000008733633 569601638 /nfs/dbraw/zinc/60/16/38/569601638.db2.gz HYQRLZQKDJBBBF-UHFFFAOYSA-N 0 0 493.413 4.809 50 30 JJEARN N#Cc1ccc(-c2ccc(OC(=O)C=S([O-])c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 ZINC000008763490 569602207 /nfs/dbraw/zinc/60/22/07/569602207.db2.gz MQGFBGAPVHHJSV-XIFFEERXSA-N 0 0 474.416 4.865 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc(Br)cc2)c1C ZINC000032971572 569603835 /nfs/dbraw/zinc/60/38/35/569603835.db2.gz QIEKLSHYMVFTDB-UHFFFAOYSA-N 0 0 497.441 4.746 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2cc(C)cc(C)c2)c1C ZINC000032971739 569603884 /nfs/dbraw/zinc/60/38/84/569603884.db2.gz NZWDZIOPZRUYLD-UHFFFAOYSA-N 0 0 463.582 4.552 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2cccc(Cl)c2C)c1C ZINC000032971722 569603956 /nfs/dbraw/zinc/60/39/56/569603956.db2.gz LIQZNDNRAXTIQP-UHFFFAOYSA-N 0 0 484.000 4.897 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(Cl)cc1)Nc1cccc(Br)c1 ZINC000032972273 569604168 /nfs/dbraw/zinc/60/41/68/569604168.db2.gz XVUSWPTVPJFABT-UHFFFAOYSA-N 0 0 474.790 4.851 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1Br)Nc1ccccc1C ZINC000032972603 569604324 /nfs/dbraw/zinc/60/43/24/569604324.db2.gz QTXOCLUYROZYHZ-UHFFFAOYSA-N 0 0 454.372 4.506 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1Br)Nc1cccc(C)c1 ZINC000032972608 569604343 /nfs/dbraw/zinc/60/43/43/569604343.db2.gz CZTQYNWSLHMDHR-UHFFFAOYSA-N 0 0 454.372 4.506 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1Br)Nc1cc(C)ccc1C ZINC000032972607 569604360 /nfs/dbraw/zinc/60/43/60/569604360.db2.gz ITMXJSYYNDBRSY-UHFFFAOYSA-N 0 0 468.399 4.814 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cc(Cl)ccc2OC)c(C)n1 ZINC000032972829 569604480 /nfs/dbraw/zinc/60/44/80/569604480.db2.gz FMCZDAGCCKBRBZ-UHFFFAOYSA-N 0 0 483.016 4.728 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccc(F)c(Cl)c2)c(C)n1 ZINC000032973033 569604607 /nfs/dbraw/zinc/60/46/07/569604607.db2.gz RAOYCQZYROIANA-UHFFFAOYSA-N 0 0 471.920 4.521 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cc(C)ccc2OC)c(C)n1 ZINC000032973068 569604702 /nfs/dbraw/zinc/60/47/02/569604702.db2.gz WQJHOCYUPJYLCT-UHFFFAOYSA-N 0 0 451.546 4.764 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2cc(C)ccc2OC)c1C ZINC000032973429 569604943 /nfs/dbraw/zinc/60/49/43/569604943.db2.gz XPOVENRNDCWKGR-UHFFFAOYSA-N 0 0 468.001 4.931 50 30 JJEARN CSc1cccc(NC(=NC(=O)c2cccc(Cl)c2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973674 569605143 /nfs/dbraw/zinc/60/51/43/569605143.db2.gz HFEDTRJFRFCQTE-UHFFFAOYSA-N 0 0 456.015 4.853 50 30 JJEARN COc1ccc(C(=O)C2=CN(c3ccc(N(C)C)cc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984377 569607504 /nfs/dbraw/zinc/60/75/04/569607504.db2.gz SHMJVZDOJAGCEX-UHFFFAOYSA-N 0 0 452.507 4.550 50 30 JJEARN Cc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984351 569607516 /nfs/dbraw/zinc/60/75/16/569607516.db2.gz QWPXTSNTTZDBBV-UHFFFAOYSA-N 0 0 451.475 4.555 50 30 JJEARN COc1ccc(C(=O)C2=CN(c3ccc(N(C)C)cc3)c3cc(F)ccc3S2(=O)=O)cc1OC ZINC000032984512 569607609 /nfs/dbraw/zinc/60/76/09/569607609.db2.gz XOFNYQNCSHKNSB-UHFFFAOYSA-N 0 0 482.533 4.559 50 30 JJEARN Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccc(F)cc5)CC4)o3)o2)c1 ZINC000033011612 569617157 /nfs/dbraw/zinc/61/71/57/569617157.db2.gz QCCRLDYOQXKLIG-UHFFFAOYSA-N 0 0 486.503 4.795 50 30 JJEARN Cc1ccc(C(=O)N2CCN(c3oc(-c4ccc(COc5ccccc5C)o4)nc3C#N)CC2)cc1 ZINC000033011634 569617224 /nfs/dbraw/zinc/61/72/24/569617224.db2.gz QHTPIEPMUKIQDW-UHFFFAOYSA-N 0 0 482.540 4.965 50 30 JJEARN COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(Cl)cc43)CC2)c(OC)c1 ZINC000064473791 569618040 /nfs/dbraw/zinc/61/80/40/569618040.db2.gz FJJIKTVTRVQWLK-UHFFFAOYSA-N 0 0 450.926 4.632 50 30 JJEARN C=CCc1cccc([C@H]2OC(c3ccc(NC(=O)c4ccc(C)cc4)cc3)=NN2C(C)=O)c1O ZINC000064567361 569619676 /nfs/dbraw/zinc/61/96/76/569619676.db2.gz WYSCGFBXHQMXDH-HHHXNRCGSA-N 0 0 455.514 4.921 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1sc2ncccc2c1N ZINC000064794652 569629956 /nfs/dbraw/zinc/62/99/56/569629956.db2.gz SNDSADPQMPPUBO-UHFFFAOYSA-N 0 0 450.593 4.671 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1sc2ncccc2c1N ZINC000064794646 569629962 /nfs/dbraw/zinc/62/99/62/569629962.db2.gz XNLQWXUPCJUDNA-UHFFFAOYSA-N 0 0 456.984 4.707 50 30 JJEARN C=CCOc1cc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)ccc1OC ZINC000064798713 569630821 /nfs/dbraw/zinc/63/08/21/569630821.db2.gz PHBUPITZJGRKLB-SFHVURJKSA-N 0 0 469.584 4.937 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 ZINC000033834337 569636030 /nfs/dbraw/zinc/63/60/30/569636030.db2.gz HXJHCWJNVLFCEK-HGMMTPDKSA-N 0 0 473.569 4.920 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000034695157 569647396 /nfs/dbraw/zinc/64/73/96/569647396.db2.gz RLEJERCRTRWKFV-FQQGMQMYSA-N 0 0 485.646 4.719 50 30 JJEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000065034339 569652587 /nfs/dbraw/zinc/65/25/87/569652587.db2.gz TUOIRTMEQXGBIU-UHFFFAOYSA-N 0 0 470.451 4.869 50 30 JJEARN N#Cc1ccccc1CN1CCCN(c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O ZINC000034737660 569654518 /nfs/dbraw/zinc/65/45/18/569654518.db2.gz YKHACRYBFZWUEG-UHFFFAOYSA-N 0 0 480.977 4.845 50 30 JJEARN COc1ccccc1Oc1nc(N2CCC(C)CC2)nc2c1CN(Cc1cccc(C#N)c1)CC2 ZINC000034755897 569656248 /nfs/dbraw/zinc/65/62/48/569656248.db2.gz KEUMRVRPFIJZCG-UHFFFAOYSA-N 0 0 469.589 4.944 50 30 JJEARN Cc1ccc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)c3ccccc3n2)cc1 ZINC000034886444 569668957 /nfs/dbraw/zinc/66/89/57/569668957.db2.gz OUVGCKZJKMHCSH-UHFFFAOYSA-N 0 0 484.581 4.933 50 30 JJEARN CCSc1nnc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)s1 ZINC000068573770 569691248 /nfs/dbraw/zinc/69/12/48/569691248.db2.gz SQUABYVXSXKZRH-LURJTMIESA-N 0 0 473.289 4.624 50 30 JJEARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068576156 569691334 /nfs/dbraw/zinc/69/13/34/569691334.db2.gz JUSFJAPZTQAOEO-MRVPVSSYSA-N 0 0 450.160 4.568 50 30 JJEARN Cc1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCOCC2)cc1 ZINC000035671848 569706352 /nfs/dbraw/zinc/70/63/52/569706352.db2.gz YVVRSGZWGASALN-JOCHJYFZSA-N 0 0 452.942 4.573 50 30 JJEARN CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCN3CCOCC3)n2)cc1 ZINC000082087323 569708165 /nfs/dbraw/zinc/70/81/65/569708165.db2.gz VBBPHSNMXOZDFY-UHFFFAOYSA-N 0 0 451.514 4.852 50 30 JJEARN N#Cc1cccc(NC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(F)cc3)s2)c1 ZINC000035729413 569708989 /nfs/dbraw/zinc/70/89/89/569708989.db2.gz ZSSZNRLIVLNNPF-OAQYLSRUSA-N 0 0 486.532 4.587 50 30 JJEARN CCOC(=O)c1c(COc2ccc(C#N)cc2)n(C)c2cc(-c3cccnc3)c([O-])c(C[NH+](C)C)c21 ZINC000085393650 569710040 /nfs/dbraw/zinc/71/00/40/569710040.db2.gz TWRMODIYLDUKKF-UHFFFAOYSA-N 0 0 484.556 4.635 50 30 JJEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2nc(SCc3cccc(Cl)c3)[nH]c(=O)c21 ZINC000086057461 569717354 /nfs/dbraw/zinc/71/73/54/569717354.db2.gz HFUFVHUEWYNMTB-QGZVFWFLSA-N 0 0 453.951 4.755 50 30 JJEARN COc1ccc(CCN=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 ZINC000095364952 569722869 /nfs/dbraw/zinc/72/28/69/569722869.db2.gz SMWKSHJKPACEHW-HSZRJFAPSA-N 0 0 459.571 4.580 50 30 JJEARN Cc1cc(-c2c(C)nc3c(OCc4ccc(C#N)cc4)cccn3c2=O)nn1-c1cc(F)ccc1F ZINC000035911484 569726746 /nfs/dbraw/zinc/72/67/46/569726746.db2.gz MAIOKPZEVIQLOJ-UHFFFAOYSA-N 0 0 483.478 4.893 50 30 JJEARN Cc1cc(-c2c(C)nc3c(OCc4ccccc4C#N)cccn3c2=O)nn1-c1cc(F)ccc1F ZINC000035911497 569726770 /nfs/dbraw/zinc/72/67/70/569726770.db2.gz JIWWCXZJEPSNGI-UHFFFAOYSA-N 0 0 483.478 4.893 50 30 JJEARN CCCCCCCc1ccc(-c2cn3c4c(nc3n2-c2ccc(O)cc2)n(C)c(=O)n(C)c4=O)cc1 ZINC000095597864 569727973 /nfs/dbraw/zinc/72/79/73/569727973.db2.gz RFNARLSOSXMKTL-UHFFFAOYSA-N 0 0 485.588 4.561 50 30 JJEARN CCCCCCCc1ccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2Cc2ccccc2)cc1 ZINC000095597857 569727996 /nfs/dbraw/zinc/72/79/96/569727996.db2.gz ZQVGXJQQRAULAW-UHFFFAOYSA-N 0 0 483.616 4.915 50 30 JJEARN COc1cc(OC)c(OC)cc1/C=C1/CCC/C(=C/c2cc(OC)c(OC)cc2OC)C1=O ZINC000095614110 569728265 /nfs/dbraw/zinc/72/82/65/569728265.db2.gz QOQLPPVRTBCSGN-APGQMXJTSA-N 0 0 454.519 4.958 50 30 JJEARN C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CCCCCCC)C1=O ZINC000095927181 569730508 /nfs/dbraw/zinc/73/05/08/569730508.db2.gz LLQGBUWRJJXEEG-JXAWBTAJSA-N 0 0 456.637 4.772 50 30 JJEARN COc1ccc(/N=C2/S/C(=C\c3ccc(OCC#N)c(OC)c3)C(=O)N2CC(C)C)cc1 ZINC000097466981 569745248 /nfs/dbraw/zinc/74/52/48/569745248.db2.gz IFWRFUGIYDXQIQ-TWDJDDHFSA-N 0 0 451.548 4.866 50 30 JJEARN FC(F)(F)C(C1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCCCC2)O1)C(F)(F)F ZINC000097949509 569746906 /nfs/dbraw/zinc/74/69/06/569746906.db2.gz UKCUKPLADRQXPZ-UHFFFAOYSA-N 0 0 453.227 4.819 50 30 JJEARN CCOC(=O)c1c2c(sc1NC(C)=O)/C(=N\C(=O)Oc1ccc(Br)cc1)CCC2 ZINC000097965277 569748054 /nfs/dbraw/zinc/74/80/54/569748054.db2.gz DCLDKGSZXYPVFI-HAHDFKILSA-N 0 0 479.352 4.970 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000097969683 569748254 /nfs/dbraw/zinc/74/82/54/569748254.db2.gz VOVIVTABCNVSQX-QHCPKHFHSA-N 0 0 495.963 4.612 50 30 JJEARN COc1cc(/C=C\C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)cc(Cl)c1OC ZINC000098002795 569749393 /nfs/dbraw/zinc/74/93/93/569749393.db2.gz FOYXFKFCOWKXNY-KHPPLWFESA-N 0 0 493.947 4.832 50 30 JJEARN CC1(C)CC(=O)C(C(NC(=O)c2ccncc2)(C(F)(F)F)C(F)(F)F)=C(NCc2ccco2)C1 ZINC000100147230 569753891 /nfs/dbraw/zinc/75/38/91/569753891.db2.gz YZUFJLIPDRJGPX-UHFFFAOYSA-N 0 0 489.416 4.701 50 30 JJEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N/c1ccc(Cl)cc1 ZINC000100263744 569756529 /nfs/dbraw/zinc/75/65/29/569756529.db2.gz IGTLFUSSUQFTHK-CYNURGJPSA-N 0 0 499.761 4.535 50 30 JJEARN COc1ccc(S(=O)(=O)Oc2ccc(/N=C/c3cc(Br)ccc3OC)cc2)cc1 ZINC000100352027 569757819 /nfs/dbraw/zinc/75/78/19/569757819.db2.gz PCCFWTVZVXAIDQ-OEAKJJBVSA-N 0 0 476.348 4.985 50 30 JJEARN C#CCOC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316019 569761999 /nfs/dbraw/zinc/76/19/99/569761999.db2.gz RFTWDLUTNPUVGP-XMMPIXPASA-N 0 0 485.584 4.794 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000100553981 569764429 /nfs/dbraw/zinc/76/44/29/569764429.db2.gz KFKLRBZMOXBICU-DFBJGRDBSA-N 0 0 476.529 4.918 50 30 JJEARN COc1ccc(CN=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccccc3OC)C2=O)cc1 ZINC000100566683 569764879 /nfs/dbraw/zinc/76/48/79/569764879.db2.gz MHVKDGXLRSNZBO-QHCPKHFHSA-N 0 0 475.570 4.546 50 30 JJEARN C#CCOC[C@@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346177 569769073 /nfs/dbraw/zinc/76/90/73/569769073.db2.gz JBJUUTPNXOLXBN-VWLOTQADSA-N 0 0 485.584 4.887 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000036346204 569769202 /nfs/dbraw/zinc/76/92/02/569769202.db2.gz VBYRAIUWCBGBRF-AHKZPQOWSA-N 0 0 491.632 4.826 50 30 JJEARN COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)Oc1ccccc1 ZINC000100813928 569770593 /nfs/dbraw/zinc/77/05/93/569770593.db2.gz UGACDSBYXCOCPM-WPWMEQJKSA-N 0 0 457.486 4.821 50 30 JJEARN CC(=O)Nc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)cc1 ZINC000100822289 569771570 /nfs/dbraw/zinc/77/15/70/569771570.db2.gz YNOFALNVLNGYRK-SLMZUGIISA-N 0 0 479.945 4.669 50 30 JJEARN CCCCCCCCOc1ccc(/C=c2\sc3nc(-c4cccnc4)nn3c2=O)cc1OC ZINC000100870976 569772989 /nfs/dbraw/zinc/77/29/89/569772989.db2.gz IHOWECNWQVNHCX-JWGURIENSA-N 0 0 464.591 4.509 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@H]2c1ccc(O)cc1 ZINC000100888095 569774356 /nfs/dbraw/zinc/77/43/56/569774356.db2.gz SPWVVPLFSHZPTJ-FQEVSTJZSA-N 0 0 459.571 4.968 50 30 JJEARN O=C1CCCC2=C1[C@H](c1ccc(O)cc1)c1c(=O)[nH]c(SCc3ccccc3Cl)nc1N2 ZINC000100888179 569774377 /nfs/dbraw/zinc/77/43/77/569774377.db2.gz SNNBUENHCGBOGM-IBGZPJMESA-N 0 0 465.962 4.986 50 30 JJEARN CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OC ZINC000100893826 569774600 /nfs/dbraw/zinc/77/46/00/569774600.db2.gz QOQZXFGFOOCSHG-CQHJRZBDSA-N 0 0 497.704 4.823 50 30 JJEARN CCOC(=O)NC(=O)C(=CNc1ccc(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1)C(C)=O ZINC000100913159 569775540 /nfs/dbraw/zinc/77/55/40/569775540.db2.gz GCIXNTDLYOFFNS-UVTDQMKNSA-N 0 0 471.819 4.704 50 30 JJEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1cccc2ccccc21 ZINC000100914897 569775619 /nfs/dbraw/zinc/77/56/19/569775619.db2.gz GXIZBLKOFGGQGM-GPXOXTDOSA-N 0 0 480.520 4.837 50 30 JJEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1cccc2ccccc21 ZINC000100914896 569775640 /nfs/dbraw/zinc/77/56/40/569775640.db2.gz GXIZBLKOFGGQGM-HVCNVCAESA-N 0 0 480.520 4.837 50 30 JJEARN Cc1cc(Br)cc2c1N(C)C(=O)/C2=C1\S/C(=N\c2cccc(Cl)c2)NC1=O ZINC000101007623 569779013 /nfs/dbraw/zinc/77/90/13/569779013.db2.gz YLBSCZFEERGEKC-PEZBUJJGSA-N 0 0 462.756 4.649 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000101070006 569781043 /nfs/dbraw/zinc/78/10/43/569781043.db2.gz VRHMKGUQVDMQPC-SADKCHQCSA-N 0 0 493.313 4.979 50 30 JJEARN COc1ccc([C@@H]2c3c(=N)n(Cc4ccccc4)cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000101118218 569783590 /nfs/dbraw/zinc/78/35/90/569783590.db2.gz RXGDXVPHNXZPIM-QHCPKHFHSA-N 0 0 471.557 4.596 50 30 JJEARN C#CCOc1ccc2ccccc2c1/C=C1/S/C(=N/c2ccc(C(=O)OC)cc2)N(C)C1=O ZINC000101124048 569783715 /nfs/dbraw/zinc/78/37/15/569783715.db2.gz QXUABWONEVRRSL-NEWZVLFWSA-N 0 0 456.523 4.872 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000101294064 569789845 /nfs/dbraw/zinc/78/98/45/569789845.db2.gz GGXBMUPDIYPJAT-MOBKVPTQSA-N 0 0 476.554 4.960 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000101293953 569789894 /nfs/dbraw/zinc/78/98/94/569789894.db2.gz KVHUSIKXDNNIMX-AYWGPLOBSA-N 0 0 477.948 4.613 50 30 JJEARN CCOc1cc2c(cc1/C=C1/S/C(=N/c3ccccc3)N(C[C@@H]3CCCO3)C1=O)OCO2 ZINC000101639537 569802264 /nfs/dbraw/zinc/80/22/64/569802264.db2.gz CAMATYYYZAVKDI-JHFFLZOXSA-N 0 0 452.532 4.597 50 30 JJEARN N#Cc1c2c(sc1N1C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C1=O)CCCC2 ZINC000101688485 569802872 /nfs/dbraw/zinc/80/28/72/569802872.db2.gz XZNBMIFJAYRVKG-XPWALMASSA-N 0 0 455.539 4.550 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1OC(C)C ZINC000101917006 569807748 /nfs/dbraw/zinc/80/77/48/569807748.db2.gz KDLZEBWBENHNAW-UIDQEFQQSA-N 0 0 481.589 4.573 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000101915700 569807782 /nfs/dbraw/zinc/80/77/82/569807782.db2.gz ZQJRTIOYQNBYIX-OHOZJJFFSA-N 0 0 481.589 4.574 50 30 JJEARN CC1(C)C(=S)N(c2ccc(C#N)cc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1N1CCOCC1 ZINC000102221930 569811081 /nfs/dbraw/zinc/81/10/81/569811081.db2.gz OOOAXVFFGXGIIB-DZQIITJFSA-N 0 0 462.663 4.800 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2[C@@H]1c1ccc(C)cc1C ZINC000102258688 569811625 /nfs/dbraw/zinc/81/16/25/569811625.db2.gz LBXZMDGAYWCSGW-HSZRJFAPSA-N 0 0 451.592 4.620 50 30 JJEARN COc1cc(/C=C/C(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)cc(OC)c1OC ZINC000040146404 569818106 /nfs/dbraw/zinc/81/81/06/569818106.db2.gz LYOGOZDBUMPLST-VAWYXSNFSA-N 0 0 460.505 4.965 50 30 JJEARN C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)Nc2cccc(C#N)c2)CC1 ZINC000040151623 569819922 /nfs/dbraw/zinc/81/99/22/569819922.db2.gz IQEHZZUCPPBSBM-OAHLLOKOSA-N 0 0 470.455 4.551 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102860584 569824704 /nfs/dbraw/zinc/82/47/04/569824704.db2.gz VUHYGELJMZJCDW-SELCWUDQSA-N 0 0 456.545 4.552 50 30 JJEARN 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CCCCCCCCNC(=O)C[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 ZINC000102775757 130298267 /nfs/dbraw/zinc/29/82/67/130298267.db2.gz NOCBPJFHNGUYQK-DEOSSOPVSA-N 0 0 460.640 4.890 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000102799341 130308021 /nfs/dbraw/zinc/30/80/21/130308021.db2.gz RUYKJWRKHUTMFU-YDJIHCHBSA-N 0 0 476.554 4.871 50 30 JJEARN C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000102823973 130316366 /nfs/dbraw/zinc/31/63/66/130316366.db2.gz MYTDNQWBOWKTIU-JKSUJKDBSA-N 0 0 457.621 4.560 50 30 JJEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Cl)cc1 ZINC000102858779 130328886 /nfs/dbraw/zinc/32/88/86/130328886.db2.gz YESJCFMNDPJMFL-MOBKVPTQSA-N 0 0 452.938 4.850 50 30 JJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102878670 130352704 /nfs/dbraw/zinc/35/27/04/130352704.db2.gz HQJDJFAGLNGJAP-NXLSWJSLSA-N 0 0 459.498 4.729 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102883947 130364344 /nfs/dbraw/zinc/36/43/44/130364344.db2.gz ZQDZBSYYADTBAK-IUKMQXEJSA-N 0 0 488.540 4.597 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102883942 130364445 /nfs/dbraw/zinc/36/44/45/130364445.db2.gz FDBASZOBIIAXHK-JEFHYQBXSA-N 0 0 460.917 4.680 50 30 JJEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102888136 130369469 /nfs/dbraw/zinc/36/94/69/130369469.db2.gz DDXKXMSVFWBTRH-JBCNATCCSA-N 0 0 453.878 4.572 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)c(OC)c1 ZINC000102897300 130379859 /nfs/dbraw/zinc/37/98/59/130379859.db2.gz SFYARAXZKOPRJG-MRJHHRETSA-N 0 0 453.878 4.572 50 30 JJEARN Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1 ZINC000102925944 130397228 /nfs/dbraw/zinc/39/72/28/130397228.db2.gz HBPRESKSFZPJCL-ONQGDUAMSA-N 0 0 491.547 4.986 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(OC)c2OC)cc1C ZINC000102933297 130415336 /nfs/dbraw/zinc/41/53/36/130415336.db2.gz LIBSWQFKLKERHK-SBXHHDGASA-N 0 0 497.588 4.649 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)c(C)c1 ZINC000103129415 130605549 /nfs/dbraw/zinc/60/55/49/130605549.db2.gz LKVGYTRXMVERQU-NPJIAGGLSA-N 0 0 472.541 4.896 50 30 JJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc(Cl)c1C ZINC000103649868 130651047 /nfs/dbraw/zinc/65/10/47/130651047.db2.gz RTDFDRIPUPZVIN-GOTYSUTNSA-N 0 0 458.927 4.703 50 30 JJEARN C#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C1CC1 ZINC000036303772 518304046 /nfs/dbraw/zinc/30/40/46/518304046.db2.gz UFARVVXEEXOBGO-QHCPKHFHSA-N 0 0 465.981 4.602 50 30 JJEARN C#CCOc1ccc(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)cc1OCC ZINC000009713042 518320134 /nfs/dbraw/zinc/32/01/34/518320134.db2.gz KEKOXGTZWBGQAT-AQTBWJFISA-N 0 0 453.951 4.616 50 30 JJEARN C=C(Cl)CSc1nnc(CCNC(=O)CCc2ccccc2OC)n1-c1ccc(F)cc1 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C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)c1ccc(C)cc1 ZINC000036117512 518754255 /nfs/dbraw/zinc/75/42/55/518754255.db2.gz OHJGQLYDRHVHQZ-RUZDIDTESA-N 0 0 490.625 4.898 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)C(=O)NC(C)C ZINC000036116590 518754484 /nfs/dbraw/zinc/75/44/84/518754484.db2.gz YUOGSVGXRIYPFA-OAQYLSRUSA-N 0 0 476.042 4.821 50 30 JJEARN C=CCN(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1 ZINC000009492156 518757975 /nfs/dbraw/zinc/75/79/75/518757975.db2.gz OZFFGSMOPVCRQV-UHFFFAOYSA-N 0 0 450.560 4.568 50 30 JJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 ZINC000011612179 518771379 /nfs/dbraw/zinc/77/13/79/518771379.db2.gz GKIBEXFIHHVNMK-UHFFFAOYSA-N 0 0 457.552 4.564 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(C)cc2)n1Cc1ccccc1)C(=O)CC(C)C ZINC000036030465 518791371 /nfs/dbraw/zinc/79/13/71/518791371.db2.gz REJILNFESPWMOA-UHFFFAOYSA-N 0 0 479.646 4.774 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1Cc1ccccc1)C(=O)C1CCCC1 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CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000019762231 520498559 /nfs/dbraw/zinc/49/85/59/520498559.db2.gz XENANUDUQJYNDX-IBVKSMDESA-N 0 0 460.574 4.686 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000002830572 520498585 /nfs/dbraw/zinc/49/85/85/520498585.db2.gz IYUHOIZFGIJIGB-HFJWLAOPSA-N 0 0 477.557 4.637 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)cc1OC ZINC000001456280 520500457 /nfs/dbraw/zinc/50/04/57/520500457.db2.gz BQUPEPWTEXPHLB-MYYSRTQBSA-N 0 0 483.586 4.699 50 30 JJEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1I ZINC000022520972 520506585 /nfs/dbraw/zinc/50/65/85/520506585.db2.gz JAIBHDUVUROWQH-GOSISDBHSA-N 0 0 479.358 4.848 50 30 JJEARN CCCCN1C(C(C)=O)=C(OC(=O)COc2ccc3ccccc3c2)c2ccccc2S1(=O)=O ZINC000020893988 520568499 /nfs/dbraw/zinc/56/84/99/520568499.db2.gz MKHZPCKXAWYAHP-UHFFFAOYSA-N 0 0 479.554 4.524 50 30 JJEARN CCOc1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc(Br)c1OCC(=O)N(C)C ZINC000016405838 520619185 /nfs/dbraw/zinc/61/91/85/520619185.db2.gz KJDLAQZWGZQFTK-BJMVGYQFSA-N 0 0 466.759 4.864 50 30 JJEARN CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc(Cl)c1O ZINC000016225498 520637126 /nfs/dbraw/zinc/63/71/26/520637126.db2.gz BCGFOVWIUKODGR-MTCHKFKRSA-N 0 0 472.928 4.670 50 30 JJEARN CCOc1cc(C(=O)ONC(=N)Cc2ccc(Cl)cc2Cl)cc(OCC)c1OCC ZINC000010039079 520669288 /nfs/dbraw/zinc/66/92/88/520669288.db2.gz MRCNFBGGURDQFC-UHFFFAOYSA-N 0 0 455.338 4.861 50 30 JJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000003110538 520700508 /nfs/dbraw/zinc/70/05/08/520700508.db2.gz SSEPQPYFPJXSGR-QFIPXVFZSA-N 0 0 472.538 4.559 50 30 JJEARN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1O ZINC000009559968 520782870 /nfs/dbraw/zinc/78/28/70/520782870.db2.gz JPMIOTALOCHLIX-QWHCGFSZSA-N 0 0 462.365 4.619 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O ZINC000009354208 520783183 /nfs/dbraw/zinc/78/31/83/520783183.db2.gz MODTUWUZOMIRRN-QUGAMOGWSA-N 0 0 485.536 4.893 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccn2)ccc1O ZINC000009763876 520784083 /nfs/dbraw/zinc/78/40/83/520784083.db2.gz KENAEQLLICBTTG-NRFANRHFSA-N 0 0 450.878 4.622 50 30 JJEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C3SC=C(c4ccc(OC)cc4)N3CC2)cc1 ZINC000003265385 520790426 /nfs/dbraw/zinc/79/04/26/520790426.db2.gz JQJUIBDPCREWRX-UHFFFAOYSA-N 0 0 470.616 4.571 50 30 JJEARN CCOc1ccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)cc1 ZINC000002356715 520853275 /nfs/dbraw/zinc/85/32/75/520853275.db2.gz ZBFGSPUFFWBXEG-LQKURTRISA-N 0 0 456.550 4.510 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1C ZINC000009068038 520857334 /nfs/dbraw/zinc/85/73/34/520857334.db2.gz ZDZJWYHADFNNBB-XMMPIXPASA-N 0 0 498.645 4.536 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000009359602 520859602 /nfs/dbraw/zinc/85/96/02/520859602.db2.gz ZFCKYRVYFCOBDX-RUZDIDTESA-N 0 0 497.588 4.806 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000009380426 520860255 /nfs/dbraw/zinc/86/02/55/520860255.db2.gz RKOOSLFNZZVIFJ-HSZRJFAPSA-N 0 0 482.533 4.697 50 30 JJEARN CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OC)c(I)c3)S2)cc1 ZINC000009311576 520860169 /nfs/dbraw/zinc/86/01/69/520860169.db2.gz NBGOFKBLTHXINQ-GZTJUZNOSA-N 0 0 480.327 4.590 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2cccc(SC)c2)cc1OCC ZINC000021534145 520873613 /nfs/dbraw/zinc/87/36/13/520873613.db2.gz KNKTUZFHDNDKBQ-UHFFFAOYSA-N 0 0 464.591 4.999 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cccc(C)c2C)cc1OCC ZINC000032972534 520874490 /nfs/dbraw/zinc/87/44/90/520874490.db2.gz XZMXCBGYHJKFKX-UHFFFAOYSA-N 0 0 477.609 4.849 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)cc2)cc1Cl ZINC000009308862 520876868 /nfs/dbraw/zinc/87/68/68/520876868.db2.gz QAQHDSSPSVAEMP-QHCPKHFHSA-N 0 0 495.963 4.612 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009015445 520881990 /nfs/dbraw/zinc/88/19/90/520881990.db2.gz WUMDMLXCABVQSI-QHCPKHFHSA-N 0 0 474.469 4.785 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000009043439 520882284 /nfs/dbraw/zinc/88/22/84/520882284.db2.gz KPJSJRRRAAISTJ-OAQYLSRUSA-N 0 0 494.569 4.959 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000008893119 520884329 /nfs/dbraw/zinc/88/43/29/520884329.db2.gz CPXKOGVMGTUXPU-NRFANRHFSA-N 0 0 464.543 4.950 50 30 JJEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000016741313 520895263 /nfs/dbraw/zinc/89/52/63/520895263.db2.gz VZMROGVHSMXOBB-JOCHJYFZSA-N 0 0 451.475 4.839 50 30 JJEARN CC1CCC(C#N)(N(C)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)CC1 ZINC000009509379 520912126 /nfs/dbraw/zinc/91/21/26/520912126.db2.gz FLXSVGKTQNYYQW-UHFFFAOYSA-N 0 0 464.566 4.548 50 30 JJEARN CC1CC[NH+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(Br)cc4c2OCOC4)O3)CC1 ZINC000020647476 521023605 /nfs/dbraw/zinc/02/36/05/521023605.db2.gz CMPUVCNEPHAFAI-FBHDLOMBSA-N 0 0 486.362 4.869 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000009472408 521265149 /nfs/dbraw/zinc/26/51/49/521265149.db2.gz UTHGVGKNBCKVNS-QHCPKHFHSA-N 0 0 465.477 4.913 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000013550614 521266876 /nfs/dbraw/zinc/26/68/76/521266876.db2.gz NICKBFZTUGTFAC-VWLOTQADSA-N 0 0 488.540 4.584 50 30 JJEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(Cl)c(O)c(OCC)c2)cc1 ZINC000013568529 521269508 /nfs/dbraw/zinc/26/95/08/521269508.db2.gz GSSLPSOOEFHVCT-QAPCUYQASA-N 0 0 455.938 4.847 50 30 JJEARN CCCc1cc(=O)[nH]c(NN=Cc2cc(Br)c(OCc3ccccc3)c(OC)c2)n1 ZINC000006144045 521343785 /nfs/dbraw/zinc/34/37/85/521343785.db2.gz JHLIZSFNBCSPNH-ZMOGYAJESA-N 0 0 471.355 4.519 50 30 JJEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(/N=C(\C)c3ccc(Br)s3)C(=N)S2)c1 ZINC000012412363 521394557 /nfs/dbraw/zinc/39/45/57/521394557.db2.gz OEWUZNUANBLQKB-QCLMFUDSSA-N 0 0 495.424 4.541 50 30 JJEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000015837314 521414444 /nfs/dbraw/zinc/41/44/44/521414444.db2.gz QSWAQAJFVLQKCH-CRICUBBOSA-N 0 0 470.525 4.582 50 30 JJEARN CCOc1ccccc1-n1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1cccnc1 ZINC000009492052 521446243 /nfs/dbraw/zinc/44/62/43/521446243.db2.gz SZVHJPBBPYXMIN-SFHVURJKSA-N 0 0 476.606 4.551 50 30 JJEARN CCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3ccc(N(CC)CC)cc3OC)S2)cc1 ZINC000003769827 521461776 /nfs/dbraw/zinc/46/17/76/521461776.db2.gz AVWXIMPYLJOOOL-KGENOOAVSA-N 0 0 453.564 4.610 50 30 JJEARN CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2CC23CC4CC(CC(C4)C2)C3)cc1 ZINC000009846277 521464262 /nfs/dbraw/zinc/46/42/62/521464262.db2.gz UYKHDQDMFRJJME-GQTZKABRSA-N 0 0 482.602 4.700 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2F)cc1 ZINC000006195128 521483268 /nfs/dbraw/zinc/48/32/68/521483268.db2.gz FARMIPUSBZICOF-HSZRJFAPSA-N 0 0 475.472 4.794 50 30 JJEARN CCOc1ccccc1NC(=NC(=O)c1cccc(Cl)c1)NCCc1c(C)nn(C)c1C ZINC000032973507 521514658 /nfs/dbraw/zinc/51/46/58/521514658.db2.gz INUISLOYOAZKDP-UHFFFAOYSA-N 0 0 453.974 4.530 50 30 JJEARN CCN1C(=S)N[C@H](c2ccc(NC(=O)Nc3cccc(C#N)c3)cc2)C(C(=O)OC(C)C)=C1C ZINC000035303769 521539601 /nfs/dbraw/zinc/53/96/01/521539601.db2.gz ZPTIUBFYRCOPLA-JOCHJYFZSA-N 0 0 477.590 4.679 50 30 JJEARN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1Cc1cccnc1 ZINC000009380665 521579077 /nfs/dbraw/zinc/57/90/77/521579077.db2.gz GFEFFXAEOQGNMD-XMMPIXPASA-N 0 0 458.514 4.576 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)nc1C ZINC000009008607 521612032 /nfs/dbraw/zinc/61/20/32/521612032.db2.gz JFAJBLBURIBERZ-LJQANCHMSA-N 0 0 462.527 4.720 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2Br)Nc2cccc(OC)c2)c(C)n1 ZINC000032972824 521650739 /nfs/dbraw/zinc/65/07/39/521650739.db2.gz RLDHVXQZBOEXFA-UHFFFAOYSA-N 0 0 484.398 4.771 50 30 JJEARN CCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(OC)cc2)c2ccccc2S1(=O)=O ZINC000008612291 521703110 /nfs/dbraw/zinc/70/31/10/521703110.db2.gz TUVQYPATWCDNBP-UHFFFAOYSA-N 0 0 477.538 4.518 50 30 JJEARN COc1c(Br)cc(C(=N)NOC(=O)c2ccc(C(F)(F)F)cc2)cc1Br ZINC000012369634 521772457 /nfs/dbraw/zinc/77/24/57/521772457.db2.gz QPEZXWVZJPJLSQ-UHFFFAOYSA-N 0 0 496.077 4.716 50 30 JJEARN CCSc1nnc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)s1 ZINC000068573772 521798067 /nfs/dbraw/zinc/79/80/67/521798067.db2.gz SQUABYVXSXKZRH-ZCFIWIBFSA-N 0 0 473.289 4.624 50 30 JJEARN COc1c2c(cc(CCN(C)C(C)=O)c1C=NNc1c(Cl)cc(Cl)cc1Cl)OCO2 ZINC000009345090 521885119 /nfs/dbraw/zinc/88/51/19/521885119.db2.gz QFTRCLNWPFABTR-PGGKNCGUSA-N 0 0 472.756 4.851 50 30 JJEARN COC(=O)c1ccc(Cl)c(-c2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)o2)c1 ZINC000002995389 522054195 /nfs/dbraw/zinc/05/41/95/522054195.db2.gz ZRAWYRRUBUGYEC-RAWMCFOBSA-N 0 0 467.934 4.919 50 30 JJEARN COc1cc(C(=O)Oc2cccc(/C=N/c3ccc(N4CCOCC4)cc3)c2)cc(OC)c1OC ZINC000009554007 522172148 /nfs/dbraw/zinc/17/21/48/522172148.db2.gz IQYIXYOWJHMUGP-MTDXEUNCSA-N 0 0 476.529 4.519 50 30 JJEARN COc1cc(CN(C)Cc2nc3scc(-c4ccccc4)c3c(=O)n2CC#N)ccc1OC(F)F ZINC000021841907 522354397 /nfs/dbraw/zinc/35/43/97/522354397.db2.gz HTIFJHQNYXOXMK-UHFFFAOYSA-N 0 0 496.539 4.891 50 30 JJEARN COc1cc(NC=C2C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc(OC)c1 ZINC000020558981 522631040 /nfs/dbraw/zinc/63/10/40/522631040.db2.gz OTOFFANHJATSQX-OEAKJJBVSA-N 0 0 484.961 4.843 50 30 JJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccc(F)cc3)ccc2C1=O ZINC000002418592 522817072 /nfs/dbraw/zinc/81/70/72/522817072.db2.gz YBXAFALITSAXKU-KSEXSDGBSA-N 0 0 450.418 4.687 50 30 JJEARN COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4OC2)C3=O)c1 ZINC000011865111 522858743 /nfs/dbraw/zinc/85/87/43/522858743.db2.gz UYDFFGGNQIGJFS-MRUKODCESA-N 0 0 456.450 4.858 50 30 biogenic JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(SC)cc1 ZINC000000863422 522880611 /nfs/dbraw/zinc/88/06/11/522880611.db2.gz PAEHHYLJZDHANR-AVRWGWEMSA-N 0 0 479.598 4.960 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1coc2ccccc2c1=O ZINC000001077198 522881341 /nfs/dbraw/zinc/88/13/41/522881341.db2.gz UUZBQRVBMPCNQV-IZHWHUGBSA-N 0 0 475.928 4.981 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000000651776 522881424 /nfs/dbraw/zinc/88/14/24/522881424.db2.gz UAZDNJMTGTUBQX-QMHKHESXSA-N 0 0 453.922 4.589 50 30 biogenic,in-vitro JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cc(OC)ccc1OC ZINC000000707595 522883021 /nfs/dbraw/zinc/88/30/21/522883021.db2.gz KDXGVYHKCDDFNE-MYYSRTQBSA-N 0 0 467.949 4.892 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Br)c1 ZINC000001201472 522883327 /nfs/dbraw/zinc/88/33/27/522883327.db2.gz INUUMZCIZLRCSL-HXOBKFHXSA-N 0 0 482.374 4.992 50 30 JJEARN COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000003664826 522893622 /nfs/dbraw/zinc/89/36/22/522893622.db2.gz YOXJYABLTQKGAL-FQEVSTJZSA-N 0 0 467.909 4.511 50 30 JJEARN COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000018169966 522915334 /nfs/dbraw/zinc/91/53/34/522915334.db2.gz RSCAVCCVMAPKDV-XMMPIXPASA-N 0 0 491.588 4.659 50 30 JJEARN COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O ZINC000000844139 522917488 /nfs/dbraw/zinc/91/74/88/522917488.db2.gz ZSEWZSVAHQISNH-AREMUKBSSA-N 0 0 489.568 4.968 50 30 JJEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)c(OC)cc1Br ZINC000016447584 522925156 /nfs/dbraw/zinc/92/51/56/522925156.db2.gz OADROWBLOMLGFM-RDJZCZTQSA-N 0 0 470.363 4.779 50 30 JJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(NC(C)=O)cc2)ccc1O ZINC000033321162 522925209 /nfs/dbraw/zinc/92/52/09/522925209.db2.gz JQUBCYKJSKURKW-BXKMTCNYSA-N 0 0 459.502 4.614 50 30 JJEARN COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2c2nccs2)cc(OC)c1OC ZINC000016736874 522954391 /nfs/dbraw/zinc/95/43/91/522954391.db2.gz PCJZNASYUMXRKK-FQEVSTJZSA-N 0 0 480.542 4.569 50 30 JJEARN COc1cc([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3nc(N)nn32)ccc1OCc1ccccc1 ZINC000018200028 522957749 /nfs/dbraw/zinc/95/77/49/522957749.db2.gz IOWWWTODEORSSS-CJAUYULYSA-N 0 0 499.596 4.925 50 30 JJEARN COc1cc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O ZINC000001122736 522968743 /nfs/dbraw/zinc/96/87/43/522968743.db2.gz MXEFXCPXXOGBIV-JOCHJYFZSA-N 0 0 473.529 4.712 50 30 JJEARN COc1cc2c(cc1OC)[C@H](CC#N)N(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]13)CC2 ZINC000020755656 523045771 /nfs/dbraw/zinc/04/57/71/523045771.db2.gz BLVNXMPBYFIFNR-LCGXDBNVSA-N 0 0 464.606 4.831 50 30 biogenic JJEARN COc1ccc(-c2c3c(N)c(C(=O)Nc4cccc(C)c4C)sc3nc(N)c2C#N)cc1OC ZINC000025326600 523079407 /nfs/dbraw/zinc/07/94/07/523079407.db2.gz ZACNIGRMJHLVGQ-UHFFFAOYSA-N 0 0 473.558 4.886 50 30 JJEARN COc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)c3ccccc3n2)cc1 ZINC000011397975 523104146 /nfs/dbraw/zinc/10/41/46/523104146.db2.gz VLWVJLBCNZLLFX-GOSISDBHSA-N 0 0 457.530 4.798 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1 ZINC000009379682 523276676 /nfs/dbraw/zinc/27/66/76/523276676.db2.gz MKNALJJAPMIVDM-GOSISDBHSA-N 0 0 464.743 4.717 50 30 JJEARN CCn1c2ccccc2c2cc([C@@H]3C(C(=O)OCCOC)=C(C)NC4=C3C(=O)CCC4)ccc21 ZINC000006135669 523276859 /nfs/dbraw/zinc/27/68/59/523276859.db2.gz WZDQGHZESJPTAI-AREMUKBSSA-N 0 0 458.558 4.972 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009380656 523279402 /nfs/dbraw/zinc/27/94/02/523279402.db2.gz DFHCCLRAEWWAEP-QHCPKHFHSA-N 0 0 451.563 4.916 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000009379794 523279474 /nfs/dbraw/zinc/27/94/74/523279474.db2.gz BLJPRCQBWFJMTB-LJQANCHMSA-N 0 0 450.318 4.617 50 30 JJEARN COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 ZINC000014606514 523325145 /nfs/dbraw/zinc/32/51/45/523325145.db2.gz UKFAXYITSUFSOC-DEOSSOPVSA-N 0 0 453.608 4.517 50 30 JJEARN COc1ccc(/C(C)=N\OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1OC ZINC000012437189 523368134 /nfs/dbraw/zinc/36/81/34/523368134.db2.gz FYHPLKCXRAWLAI-VYYCAZPPSA-N 0 0 451.552 4.566 50 30 JJEARN COC(=O)Cn1cc(/C=C2\S/C(=N/c3cccc(C(=O)OC(C)C)c3)N(C)C2=O)c2ccccc21 ZINC000009281317 523389647 /nfs/dbraw/zinc/38/96/47/523389647.db2.gz XZBSDXSVMGVNOW-RJUNGPLCSA-N 0 0 491.569 4.613 50 30 JJEARN COC(=O)Cn1cc(/C=C2/S/C(=N\c3cccc(C(=O)OC(C)C)c3)N(C)C2=O)c2ccccc21 ZINC000016264731 523390580 /nfs/dbraw/zinc/39/05/80/523390580.db2.gz XZBSDXSVMGVNOW-YDBRLVANSA-N 0 0 491.569 4.613 50 30 JJEARN COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)OCC(=O)N(C)CCC#N)cc1 ZINC000009561984 523417274 /nfs/dbraw/zinc/41/72/74/523417274.db2.gz DRANLTUFLDIIHT-LVZFUZTISA-N 0 0 469.541 4.649 50 30 JJEARN COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)c(O)c3)C2=O)cc1O ZINC000009586926 523420060 /nfs/dbraw/zinc/42/00/60/523420060.db2.gz QQALCZKCRPGYCZ-FWSOMWAYSA-N 0 0 457.526 4.667 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(c3ccc(F)cc3)CO4)C2=O)c(OC)c1OC ZINC000013685248 523421729 /nfs/dbraw/zinc/42/17/29/523421729.db2.gz AXZYFKSPGWBKCL-UUYOSTAYSA-N 0 0 463.461 4.824 50 30 JJEARN COc1ccc(/C=N/N2C(=O)[C@H]3Cc4c([nH]c5ccccc54)CN3[C@H]2c2ccc(F)cc2)cc1 ZINC000034782570 523438778 /nfs/dbraw/zinc/43/87/78/523438778.db2.gz UJOBPXHXKSEWRU-CCZMGSLPSA-N 0 0 454.505 4.617 50 30 biogenic JJEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1cc(C)ccc1[N+](=O)[O-] ZINC000002792589 523454532 /nfs/dbraw/zinc/45/45/32/523454532.db2.gz RVPFXGOLGUIFKM-AUEPDCJTSA-N 0 0 463.466 4.624 50 30 JJEARN COc1ccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)ccc3C)c3nc4ccccc4nc32)cc1OC ZINC000009424535 523454993 /nfs/dbraw/zinc/45/49/93/523454993.db2.gz ZBLBOCLQLYMAQA-FJEPWZHXSA-N 0 0 494.555 4.935 50 30 JJEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(C)cc1[N+](=O)[O-] ZINC000002792255 523455605 /nfs/dbraw/zinc/45/56/05/523455605.db2.gz YYZLLCIACZFTBE-AUEPDCJTSA-N 0 0 463.466 4.624 50 30 JJEARN COc1ccc(/N=C2\S[C@H](C(=O)NCCc3ccccc3)CC(=O)N2Cc2ccccc2)cc1 ZINC000009763645 523472288 /nfs/dbraw/zinc/47/22/88/523472288.db2.gz XRMZRVBFGUZRNX-HZVWYJMBSA-N 0 0 473.598 4.576 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000009462436 523554623 /nfs/dbraw/zinc/55/46/23/523554623.db2.gz GSBPDXLXVXUGFL-NRFANRHFSA-N 0 0 486.355 4.867 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000009462435 523558102 /nfs/dbraw/zinc/55/81/02/523558102.db2.gz GSBPDXLXVXUGFL-OAQYLSRUSA-N 0 0 486.355 4.867 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000001413255 523561628 /nfs/dbraw/zinc/56/16/28/523561628.db2.gz NQDCUEZDKVUZQG-JXFKEZNVSA-N 0 0 462.329 4.759 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)c(C)c1 ZINC000009044477 523561996 /nfs/dbraw/zinc/56/19/96/523561996.db2.gz RDINUWIKLAQANK-JOCHJYFZSA-N 0 0 493.357 4.940 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000009271833 523563103 /nfs/dbraw/zinc/56/31/03/523563103.db2.gz KVOXYABNNIEJRH-QFIPXVFZSA-N 0 0 493.357 4.940 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)cc1C ZINC000009271697 523563663 /nfs/dbraw/zinc/56/36/63/523563663.db2.gz SJHQRHRNXSYTCR-JOCHJYFZSA-N 0 0 493.357 4.940 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Br)cc2)cc1OC ZINC000016737352 523565562 /nfs/dbraw/zinc/56/55/62/523565562.db2.gz PFUVHGKZKBZTLR-OAQYLSRUSA-N 0 0 498.329 4.838 50 30 JJEARN COc1ccc(C(=O)CSc2nc3n(n2)[C@H](c2cccs2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000020850801 523592472 /nfs/dbraw/zinc/59/24/72/523592472.db2.gz DTHBWAPNFUGIRI-OAQYLSRUSA-N 0 0 480.615 4.981 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2cc(Cl)ccc2OC)c1C ZINC000032971934 523638879 /nfs/dbraw/zinc/63/88/79/523638879.db2.gz JFTAHFQJVDCJHT-UHFFFAOYSA-N 0 0 496.999 4.538 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)cc2)Nc2ccc(Cl)cc2C)c1C ZINC000032972263 523641925 /nfs/dbraw/zinc/64/19/25/523641925.db2.gz UKFYERQCBJEBDQ-UHFFFAOYSA-N 0 0 453.974 4.888 50 30 JJEARN CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2SCCC#N)cc1 ZINC000009404625 523648657 /nfs/dbraw/zinc/64/86/57/523648657.db2.gz IPGABUOXFMMXBW-UHFFFAOYSA-N 0 0 451.573 4.770 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1c(F)cccc1Cl ZINC000020406824 523662620 /nfs/dbraw/zinc/66/26/20/523662620.db2.gz JXGOACCDDLZCBJ-BPGAAWKESA-N 0 0 475.944 4.578 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(C)c(Br)c1 ZINC000035913028 523665078 /nfs/dbraw/zinc/66/50/78/523665078.db2.gz YKYBTHNMZGHTSP-LPLGYCIKSA-N 0 0 455.352 4.988 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(Br)c1 ZINC000012385038 523665170 /nfs/dbraw/zinc/66/51/70/523665170.db2.gz QXIRLBSFTVBOHY-VTOVKPRRSA-N 0 0 471.351 4.689 50 30 JJEARN CN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)S/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000016188906 523673537 /nfs/dbraw/zinc/67/35/37/523673537.db2.gz BXRKAULGMYMKRX-SIDNSYPESA-N 0 0 462.619 4.747 50 30 JJEARN CN1C(=O)C[C@@H](C(=O)Nc2ccccc2Cl)S/C1=N\c1ccc(I)cc1 ZINC000012285073 523701774 /nfs/dbraw/zinc/70/17/74/523701774.db2.gz RGSOLUAQBBMMME-BAOKRACBSA-N 0 0 499.761 4.535 50 30 JJEARN COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002530340 523774891 /nfs/dbraw/zinc/77/48/91/523774891.db2.gz TYVBELGLNSIMOL-WPWMEQJKSA-N 0 0 474.538 4.688 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc(Br)cc1 ZINC000009370737 523793035 /nfs/dbraw/zinc/79/30/35/523793035.db2.gz VOQNTHQRCAIOLS-OAQYLSRUSA-N 0 0 488.378 4.769 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)cc1 ZINC000009272908 523794955 /nfs/dbraw/zinc/79/49/55/523794955.db2.gz USVIDTJTCVWHFQ-VWLOTQADSA-N 0 0 473.525 4.504 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(F)cc1 ZINC000009272814 523795004 /nfs/dbraw/zinc/79/50/04/523795004.db2.gz DARZKOVJGXOHMC-RUZDIDTESA-N 0 0 475.516 4.938 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000009312642 523795012 /nfs/dbraw/zinc/79/50/12/523795012.db2.gz KADOFUSYCBKCEM-IQGLISFBSA-N 0 0 479.573 4.660 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000009313058 523795095 /nfs/dbraw/zinc/79/50/95/523795095.db2.gz NDNOCORJUIXTKJ-UZTOHYMASA-N 0 0 499.563 4.814 50 30 JJEARN COc1ccc(C)cc1NC=C1C(=O)c2sccc2N(Cc2ccc(C)cc2)S1(=O)=O ZINC000020575718 523816825 /nfs/dbraw/zinc/81/68/25/523816825.db2.gz FSUMDZLRNCTECA-BKUYFWCQSA-N 0 0 454.573 4.860 50 30 JJEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(C(F)(F)F)cc1)NCCc1c(C)nn(C)c1C ZINC000032973783 523817458 /nfs/dbraw/zinc/81/74/58/523817458.db2.gz XLHHOSVSRVKSLI-UHFFFAOYSA-N 0 0 487.526 4.813 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(C)o1 ZINC000009805134 523969589 /nfs/dbraw/zinc/96/95/89/523969589.db2.gz RJYGVXXKPGUNPU-FYSMJZIKSA-N 0 0 455.938 4.793 50 30 JJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009424026 524034101 /nfs/dbraw/zinc/03/41/01/524034101.db2.gz XWLCWHNNSOXNKX-RUZDIDTESA-N 0 0 455.510 4.799 50 30 JJEARN CCc1cccc(CC)c1NC(=S)N/N=C1/c2ccccc2N(CN2C[C@H](C)C[C@@H](C)C2)C1=O ZINC000020685315 524069675 /nfs/dbraw/zinc/06/96/75/524069675.db2.gz DFCYBJFOMVRYPI-IXKUKTJUSA-N 0 0 477.678 4.784 50 30 JJEARN COc1cccc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000016736924 524108514 /nfs/dbraw/zinc/10/85/14/524108514.db2.gz VPTFVLBHPXWARB-CHHLAKQQSA-N 0 0 474.538 4.845 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000009312988 524112989 /nfs/dbraw/zinc/11/29/89/524112989.db2.gz KXXAUTXXRHBAEC-HFJWLAOPSA-N 0 0 469.537 4.840 50 30 biogenic JJEARN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009354291 524170650 /nfs/dbraw/zinc/17/06/50/524170650.db2.gz XTOBCWPYTYPXTI-NSYGIPOTSA-N 0 0 455.510 4.797 50 30 JJEARN COc1ccc(Cc2nnc3n2N(C(C)=O)C(c2ccc(Cl)c(Cl)c2)=C(C(C)=O)S3)cc1 ZINC000009737553 524170843 /nfs/dbraw/zinc/17/08/43/524170843.db2.gz GWNWXDOALUCVQJ-UHFFFAOYSA-N 0 0 489.384 4.732 50 30 JJEARN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000009312985 524171148 /nfs/dbraw/zinc/17/11/48/524171148.db2.gz KXXAUTXXRHBAEC-DWXRJYCRSA-N 0 0 469.537 4.840 50 30 biogenic JJEARN Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)c1 ZINC000002884226 524184968 /nfs/dbraw/zinc/18/49/68/524184968.db2.gz MCIFQUJZNLRALS-UHFFFAOYSA-N 0 0 467.620 4.554 50 30 JJEARN COc1ccc(Cl)cc1CN=Nc1nc(Nc2ccc(C)cc2)nc(-n2nc(C)cc2C)n1 ZINC000022571521 524193482 /nfs/dbraw/zinc/19/34/82/524193482.db2.gz MIIOBLIDYBXUPD-DHRITJCHSA-N 0 0 462.945 4.834 50 30 JJEARN Cc1cc(C(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000023175063 524199614 /nfs/dbraw/zinc/19/96/14/524199614.db2.gz UMWNRWKPTGNFGX-QGZVFWFLSA-N 0 0 495.482 4.976 50 30 JJEARN COc1ccc(Cl)cc1NC(=NC(=O)c1cccc(Cl)c1)NCc1c(C)nn(C)c1C ZINC000032972343 524216115 /nfs/dbraw/zinc/21/61/15/524216115.db2.gz NWDMSCZHQCJXRR-UHFFFAOYSA-N 0 0 460.365 4.750 50 30 JJEARN Cc1cccc(C)c1-n1c(SCC(=O)Nc2ccc(CC#N)cc2)nc2ccccc2c1=O ZINC000013109143 524242419 /nfs/dbraw/zinc/24/24/19/524242419.db2.gz QPUZMOKYARJJBG-UHFFFAOYSA-N 0 0 454.555 4.799 50 30 JJEARN C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000009459295 524245717 /nfs/dbraw/zinc/24/57/17/524245717.db2.gz YRWFPOQVLXIBAB-ROZPFKJRSA-N 0 0 480.547 4.939 50 30 JJEARN Cc1ccc(CN(C(=O)c2ccc(C#N)cc2)c2cccc(CC(=O)NCc3cccnc3)c2)cc1 ZINC000034686568 524358683 /nfs/dbraw/zinc/35/86/83/524358683.db2.gz DULXQCNARLZBBP-UHFFFAOYSA-N 0 0 474.564 4.968 50 30 JJEARN COc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2c(C)nn(C)c2C)cc1OC ZINC000032972333 524377832 /nfs/dbraw/zinc/37/78/32/524377832.db2.gz OTBAJOCVACPIKQ-UHFFFAOYSA-N 0 0 477.609 4.750 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009370852 524385379 /nfs/dbraw/zinc/38/53/79/524385379.db2.gz MTCCUUIYGMWONI-QRKHRJNGSA-N 0 0 457.482 4.592 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009329613 524386238 /nfs/dbraw/zinc/38/62/38/524386238.db2.gz YVVDUFULXOLBLJ-JPPCNPEHSA-N 0 0 471.509 4.895 50 30 biogenic JJEARN COc1ccc(N2COc3ccc4c(c3C2)O/C(=C\c2cccc(OC)c2OC)C4=O)c(OC)c1 ZINC000013726125 524440976 /nfs/dbraw/zinc/44/09/76/524440976.db2.gz OWGDMGSNIJKGDQ-MSXFZWOLSA-N 0 0 475.497 4.694 50 30 JJEARN COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4cc(OC)c(OC)cc43)CC2)cc1Cl ZINC000044167530 524473223 /nfs/dbraw/zinc/47/32/23/524473223.db2.gz QURNRHBRLLJJDM-UHFFFAOYSA-N 0 0 480.952 4.641 50 30 JJEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3)S2)cc1 ZINC000006973827 524611730 /nfs/dbraw/zinc/61/17/30/524611730.db2.gz XJKZDASSSLUYQT-WNMDNWPKSA-N 0 0 489.553 4.584 50 30 JJEARN COc1ccc(NC(=S)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)cc1 ZINC000002542722 524664354 /nfs/dbraw/zinc/66/43/54/524664354.db2.gz NLXLLQDYMACBFN-ZVHZXABRSA-N 0 0 484.375 4.997 50 30 JJEARN COc1ccccc1OCCn1cc(/C=N/NC(=S)NCc2ccccc2)c2ccccc21 ZINC000008916168 524678643 /nfs/dbraw/zinc/67/86/43/524678643.db2.gz GLIQRBMPNVCACL-MTDXEUNCSA-N 0 0 458.587 4.727 50 30 JJEARN C[C@@H]1CCc2[nH]c3ccc(C(=O)Nc4ccc(S(=O)(=O)N=C5CCCCCN5)cc4)cc3c2C1 ZINC000009765734 524720044 /nfs/dbraw/zinc/72/00/44/524720044.db2.gz HJHXFMFBLZOJLK-QGZVFWFLSA-N 0 0 478.618 4.796 50 30 JJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1ccccc1F ZINC000035961655 524750069 /nfs/dbraw/zinc/75/00/69/524750069.db2.gz ZNIJEVKCFFYEBL-RWYJCYHVSA-N 0 0 491.559 4.918 50 30 JJEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000009242623 524803652 /nfs/dbraw/zinc/80/36/52/524803652.db2.gz CZBNNLXZOKGWAI-VWLOTQADSA-N 0 0 472.541 4.904 50 30 JJEARN COc1ccccc1[C@H]1c2c(=O)[nH]c(SCc3cccnc3)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000004787158 524819759 /nfs/dbraw/zinc/81/97/59/524819759.db2.gz MNOZNGWXGUUMIX-HXUWFJFHSA-N 0 0 474.586 4.666 50 30 JJEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009433833 524890258 /nfs/dbraw/zinc/89/02/58/524890258.db2.gz HPPOPUGJINYXGV-OAQYLSRUSA-N 0 0 453.878 4.729 50 30 JJEARN Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c(Br)c1 ZINC000000844722 524929628 /nfs/dbraw/zinc/92/96/28/524929628.db2.gz OSWAOUFHJSHFRE-VUUXHMSQSA-N 0 0 472.338 4.507 50 30 JJEARN Cc1ccccc1-c1nnc(NC(=O)CN2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)s1 ZINC000021704554 525014588 /nfs/dbraw/zinc/01/45/88/525014588.db2.gz WTAZVTSLVTYLCH-UHFFFAOYSA-N 0 0 477.634 4.857 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000016736706 525215869 /nfs/dbraw/zinc/21/58/69/525215869.db2.gz MWXSAVYXVUUFIY-AXSXGGAZSA-N 0 0 469.537 4.924 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000009312599 525220631 /nfs/dbraw/zinc/22/06/31/525220631.db2.gz NQIKOKWTCIABTQ-MRDQGFSESA-N 0 0 485.536 4.806 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3C(F)(F)F)C2)cc1OC ZINC000018198480 525232797 /nfs/dbraw/zinc/23/27/97/525232797.db2.gz MGNBNGPYYGNGGY-FPTDNZKUSA-N 0 0 470.451 4.730 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc4ccccc43)C2)c(OC)c1 ZINC000013554305 525233606 /nfs/dbraw/zinc/23/36/06/525233606.db2.gz YWOAQTJLOSTIQA-MRDQGFSESA-N 0 0 452.514 4.864 50 30 JJEARN COc1ccc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(=O)C32)c(OC)c1OC ZINC000012408359 525267752 /nfs/dbraw/zinc/26/77/52/525267752.db2.gz QQERJCLTXBVLLB-XCLFUZPHSA-N 0 0 482.924 4.728 50 30 JJEARN Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)o1 ZINC000033011632 525314385 /nfs/dbraw/zinc/31/43/85/525314385.db2.gz BMQLEWOCGKLBRR-UHFFFAOYSA-N 0 0 468.513 4.656 50 30 JJEARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCCC4)cc2)C1 ZINC000016837151 525387518 /nfs/dbraw/zinc/38/75/18/525387518.db2.gz YQIZGZNEYNSACJ-CALCHBBNSA-N 0 0 471.648 4.808 50 30 JJEARN COc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Cl ZINC000020562223 525388154 /nfs/dbraw/zinc/38/81/54/525388154.db2.gz GAXMHUONIAMNEC-ZHRRBRCNSA-N 0 0 459.970 4.675 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000009071005 525392234 /nfs/dbraw/zinc/39/22/34/525392234.db2.gz MTPWHDRLTGBLCB-SFHVURJKSA-N 0 0 456.545 4.622 50 30 JJEARN Cc1cc(SCC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c(C)cc1Br ZINC000015275724 525435128 /nfs/dbraw/zinc/43/51/28/525435128.db2.gz BTCOKBOZHFLHEN-UHFFFAOYSA-N 0 0 479.371 4.787 50 30 JJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)c(OC)c2)C3)c(OC)c1 ZINC000033321116 525437891 /nfs/dbraw/zinc/43/78/91/525437891.db2.gz ISRAIYQTSYUUJS-MYYSRTQBSA-N 0 0 462.502 4.673 50 30 JJEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5)CC4)o3)o2)cc1 ZINC000033011578 525443943 /nfs/dbraw/zinc/44/39/43/525443943.db2.gz XUWYGZKUBXYXCV-UHFFFAOYSA-N 0 0 468.513 4.656 50 30 JJEARN COc1ccc2c(c1)[C@]1(SCCN1C(=O)c1ccc(Cl)cc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167608 525595579 /nfs/dbraw/zinc/59/55/79/525595579.db2.gz IIVDJKASXVUCRN-SANMLTNESA-N 0 0 489.984 4.809 50 30 JJEARN Cc1c(C(=O)NC2CCCCC2)sc2nc(SCC#N)n(CCc3ccccc3)c(=O)c12 ZINC000009775478 525601953 /nfs/dbraw/zinc/60/19/53/525601953.db2.gz HVAUYOPGQIAXMQ-UHFFFAOYSA-N 0 0 466.632 4.687 50 30 JJEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccnc3)sc2c1 ZINC000009292909 525668557 /nfs/dbraw/zinc/66/85/57/525668557.db2.gz PKQBBHZXSOHLCU-LFVRLGFBSA-N 0 0 499.548 4.806 50 30 JJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2c(C)nc3ccccc3c2C)c1C#N ZINC000019356698 525685735 /nfs/dbraw/zinc/68/57/35/525685735.db2.gz YBYNDHRESMZPBW-UHFFFAOYSA-N 0 0 456.502 4.578 50 30 JJEARN COc1cccc(-n2c3nc(SCC#N)n(-c4ccccc4OC)c(=O)c3sc2=S)c1 ZINC000003026393 525749126 /nfs/dbraw/zinc/74/91/26/525749126.db2.gz NUDZWXPQFQAABA-UHFFFAOYSA-N 0 0 468.585 4.600 50 30 JJEARN Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(CN(C)C2CCCCC2)C1=O ZINC000020685397 525779500 /nfs/dbraw/zinc/77/95/00/525779500.db2.gz CNIXCJKKJQTJEG-QYQHSDTDSA-N 0 0 470.042 4.908 50 30 JJEARN Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4SCC#N)c(=O)c23)cc1C ZINC000009170333 525788284 /nfs/dbraw/zinc/78/82/84/525788284.db2.gz MHISMWNUZRJMNO-UHFFFAOYSA-N 0 0 460.584 4.996 50 30 JJEARN COc1cccc(CNC=C2C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c1 ZINC000020575764 525926171 /nfs/dbraw/zinc/92/61/71/525926171.db2.gz QTTGCBNUVIHEAY-MOSHPQCFSA-N 0 0 474.991 4.574 50 30 JJEARN Cc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccc(Cl)c3)c3nc4ccccc4nc32)cc1 ZINC000002402669 525966576 /nfs/dbraw/zinc/96/65/76/525966576.db2.gz MBCKJRDUFGTHKT-MZJWZYIUSA-N 0 0 475.961 4.844 50 30 JJEARN Cc1ccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000009861140 525983177 /nfs/dbraw/zinc/98/31/77/525983177.db2.gz DYJGGIWERPAQKW-NRFANRHFSA-N 0 0 452.352 4.759 50 30 JJEARN C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(=O)NC1(C#N)CCCCC1 ZINC000009509428 526002465 /nfs/dbraw/zinc/00/24/65/526002465.db2.gz VHPJODJFFWFFEE-INIZCTEOSA-N 0 0 466.994 4.862 50 30 JJEARN Cc1ccc(C(=O)N2CCS[C@]23c2cc(C)ccc2N(Cc2cccc(C#N)c2)C3=O)cc1 ZINC000036167247 526122442 /nfs/dbraw/zinc/12/24/42/526122442.db2.gz WPAPDJVFUMRHJM-MHZLTWQESA-N 0 0 453.567 4.764 50 30 JJEARN Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002584938 526238499 /nfs/dbraw/zinc/23/84/99/526238499.db2.gz GIKNVXQFJQMFEF-WPWMEQJKSA-N 0 0 458.539 4.988 50 30 JJEARN Cc1ccc2nc(-c3ccc(N4/C(=N/C(=O)C(C)C)S[C@H]5CS(=O)(=O)C[C@@H]54)cc3)sc2c1 ZINC000016741139 526240844 /nfs/dbraw/zinc/24/08/44/526240844.db2.gz 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4.938 50 30 JJEARN Fc1ccc(COc2ccccc2C=NN=c2cc(N3CCCC3)[nH]c(N3CCCC3)n2)cc1 ZINC000009434371 526343227 /nfs/dbraw/zinc/34/32/27/526343227.db2.gz IMWWTQDDRHSXLY-MTDXEUNCSA-N 0 0 460.557 4.841 50 30 JJEARN Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)n1-c1cccc(C)c1 ZINC000009207788 526380111 /nfs/dbraw/zinc/38/01/11/526380111.db2.gz ASYLOPQZSPSJCP-UHFFFAOYSA-N 0 0 470.602 4.953 50 30 JJEARN Cc1noc(C)c1COc1ccc(CC(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1 ZINC000003450994 526521423 /nfs/dbraw/zinc/52/14/23/526521423.db2.gz NLIQEYZHZXUJQQ-CVKSISIWSA-N 0 0 474.557 4.837 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CCc1nc(CSc3nc4ccccc4[nH]3)no1)CCCC2 ZINC000033270707 526532903 /nfs/dbraw/zinc/53/29/03/526532903.db2.gz VCTVEJYTLRSQRV-UHFFFAOYSA-N 0 0 464.576 4.621 50 30 JJEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 ZINC000009587205 526635474 /nfs/dbraw/zinc/63/54/74/526635474.db2.gz LADYMBPLKHWYNG-UHFFFAOYSA-N 0 0 478.936 4.840 50 30 JJEARN N#Cc1cccc(NC(=O)CSc2nc(N3CCc4ccccc4C3)nc3ccccc32)c1 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COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(O)cc2)cc1OC ZINC000000870737 553808964 /nfs/dbraw/zinc/80/89/64/553808964.db2.gz AEEOZNGYJGDXJS-DCFHFQCYSA-N 0 0 491.584 4.970 50 30 JJEARN N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000000934571 553873223 /nfs/dbraw/zinc/87/32/23/553873223.db2.gz QEYXGCIKXSZQLR-UHFFFAOYSA-N 0 0 473.758 4.868 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1c[nH]nc1-c1ccccc1 ZINC000001032765 553901103 /nfs/dbraw/zinc/90/11/03/553901103.db2.gz HTXAKQKFMNDRDX-KOSHJBKYSA-N 0 0 457.505 4.750 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(C)c(Br)c1 ZINC000001056719 553901724 /nfs/dbraw/zinc/90/17/24/553901724.db2.gz YKYBTHNMZGHTSP-XFPJRNFQSA-N 0 0 455.352 4.988 50 30 JJEARN Cc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000001062670 553903425 /nfs/dbraw/zinc/90/34/25/553903425.db2.gz ORYGSWRXOFXSNL-UHFFFAOYSA-N 0 0 453.951 4.549 50 30 JJEARN COc1cccc(/C=C2\S/C(=N/C(C)=O)NC2=O)c1OCc1ccc(Cl)cc1Cl ZINC000001062821 553903461 /nfs/dbraw/zinc/90/34/61/553903461.db2.gz AQZQZYJUJBSWLF-IUXPMGMMSA-N 0 0 451.331 4.687 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000001085031 553905864 /nfs/dbraw/zinc/90/58/64/553905864.db2.gz JYKBCVBHPXTLPB-XMMPIXPASA-N 0 0 480.492 4.844 50 30 JJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(N(C)C)cc2)cc1OC ZINC000001104760 553908400 /nfs/dbraw/zinc/90/84/00/553908400.db2.gz IVEBDGXXLGCPOJ-DEOSSOPVSA-N 0 0 492.597 4.652 50 30 JJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2F)cc1OC ZINC000001104757 553908443 /nfs/dbraw/zinc/90/84/43/553908443.db2.gz OMHMSRQXQUHBEP-JOCHJYFZSA-N 0 0 467.518 4.725 50 30 JJEARN CCc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000001108353 553908642 /nfs/dbraw/zinc/90/86/42/553908642.db2.gz RPDUHHKYEGGYGE-DEOSSOPVSA-N 0 0 455.514 4.860 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)cc1Cl ZINC000001109441 553908702 /nfs/dbraw/zinc/90/87/02/553908702.db2.gz FHANJDVOMDGEES-NRFANRHFSA-N 0 0 452.869 4.661 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000001120808 553911167 /nfs/dbraw/zinc/91/11/67/553911167.db2.gz GPSYXOAQYPTXIZ-HXUWFJFHSA-N 0 0 468.303 4.829 50 30 JJEARN CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000001120860 553911252 /nfs/dbraw/zinc/91/12/52/553911252.db2.gz IEHDMZUEIJHKGM-GGAORHGYSA-N 0 0 468.981 4.944 50 30 JJEARN CC(=O)c1ccc(NC(=O)COc2ccccc2C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000001124221 553912862 /nfs/dbraw/zinc/91/28/62/553912862.db2.gz PERPVQNKHWGHRQ-UHFFFAOYSA-N 0 0 473.554 4.971 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc(OC)c(Br)c1 ZINC000001131988 553914544 /nfs/dbraw/zinc/91/45/44/553914544.db2.gz JDGFAKQDDYEPBZ-QRQCRPRQSA-N 0 0 486.362 4.975 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1coc2ccc(Cl)cc2c1=O ZINC000001132909 553914823 /nfs/dbraw/zinc/91/48/23/553914823.db2.gz KMTDEVMDSKKNKI-DMZKTXOQSA-N 0 0 465.889 4.574 50 30 JJEARN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)c(Br)cc1OCc1ccccc1 ZINC000001135813 553915175 /nfs/dbraw/zinc/91/51/75/553915175.db2.gz IAAGVMJRJPZTJF-OAQYLSRUSA-N 0 0 459.340 4.644 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000001143277 553915920 /nfs/dbraw/zinc/91/59/20/553915920.db2.gz HPHDGBFKMKIMRF-VWLOTQADSA-N 0 0 488.540 4.584 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000001148983 553916474 /nfs/dbraw/zinc/91/64/74/553916474.db2.gz PUYATZHSSAFLMO-MPBGBICISA-N 0 0 459.951 4.650 50 30 JJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@@H]2c1cccs1 ZINC000001152189 553917152 /nfs/dbraw/zinc/91/71/52/553917152.db2.gz YTFQSSCJKLUBAS-DFXHWTJYSA-N 0 0 479.598 4.841 50 30 JJEARN COC(=O)c1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1 ZINC000001155671 553918714 /nfs/dbraw/zinc/91/87/14/553918714.db2.gz OKYLQZPUNLMOLR-IBVKSMDESA-N 0 0 489.568 4.795 50 30 JJEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Br)cc1 ZINC000001177803 553927098 /nfs/dbraw/zinc/92/70/98/553927098.db2.gz QVJFFEKCDOKTSY-ZVHZXABRSA-N 0 0 489.391 4.658 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001183835 553929872 /nfs/dbraw/zinc/92/98/72/553929872.db2.gz BFZOJDRTCXLUCG-HYFFOGBASA-N 0 0 455.601 4.893 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000001201489 553931442 /nfs/dbraw/zinc/93/14/42/553931442.db2.gz FGHMVIQHOAFHHR-CMJOXMDJSA-N 0 0 451.906 4.603 50 30 JJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(CCCC2=O)N1 ZINC000001203308 553932289 /nfs/dbraw/zinc/93/22/89/553932289.db2.gz ITXVFIMQXIDQMQ-KCWPFWIISA-N 0 0 473.569 4.956 50 30 JJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)cc1OC ZINC000001413277 553967171 /nfs/dbraw/zinc/96/71/71/553967171.db2.gz SFJXTYMMXXJBMM-VWLOTQADSA-N 0 0 475.516 4.972 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000001413280 553967215 /nfs/dbraw/zinc/96/72/15/553967215.db2.gz FJROXZCZCBCJLR-AREMUKBSSA-N 0 0 487.552 4.842 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000001413310 553967608 /nfs/dbraw/zinc/96/76/08/553967608.db2.gz ALULPXBSFMVXPU-RUZDIDTESA-N 0 0 491.515 4.673 50 30 JJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)cc1OC ZINC000001413320 553967650 /nfs/dbraw/zinc/96/76/50/553967650.db2.gz OMALEPLFWKSRED-XMMPIXPASA-N 0 0 479.479 4.803 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2)cc1 ZINC000001413487 553967935 /nfs/dbraw/zinc/96/79/35/553967935.db2.gz SNZDLHGTCRUDDY-RUZDIDTESA-N 0 0 452.510 4.998 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1cccc(O)c1)c1ccc(F)cc1 ZINC000001414762 553969162 /nfs/dbraw/zinc/96/91/62/553969162.db2.gz UJZSPXRVFBRAMT-XMMPIXPASA-N 0 0 456.473 4.834 50 30 JJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000001434624 553971473 /nfs/dbraw/zinc/97/14/73/553971473.db2.gz QICOLYFRIZTQQN-AVRWGWEMSA-N 0 0 476.529 4.917 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000001438595 553972142 /nfs/dbraw/zinc/97/21/42/553972142.db2.gz FAPRKYDWHIODIW-OPAMFIHVSA-N 0 0 452.532 4.889 50 30 JJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2Cc1ccccc1)C[C@H](C(C)C)OC3 ZINC000001830929 553993307 /nfs/dbraw/zinc/99/33/07/553993307.db2.gz XYAWZSBIBGIHQQ-QGZVFWFLSA-N 0 0 452.605 4.529 50 30 JJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2CCc1ccccc1)C[C@H](C(C)C)OC3 ZINC000001835446 553993543 /nfs/dbraw/zinc/99/35/43/553993543.db2.gz UOWAXXOIMJZFGQ-GOSISDBHSA-N 0 0 466.632 4.724 50 30 JJEARN Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1 ZINC000001898438 554001931 /nfs/dbraw/zinc/00/19/31/554001931.db2.gz MJJVUIIEEGAOPD-UVHMKAGCSA-N 0 0 456.893 4.660 50 30 JJEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000002055288 554013538 /nfs/dbraw/zinc/01/35/38/554013538.db2.gz PBTINZYBEMVPGI-SANMLTNESA-N 0 0 459.542 4.971 50 30 JJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1 ZINC000002069342 554021665 /nfs/dbraw/zinc/02/16/65/554021665.db2.gz YZQDTLNDMAXRBG-FQEVSTJZSA-N 0 0 478.383 4.865 50 30 biogenic,in-vitro JJEARN C=CCOc1ccc(/C=C2/N=C(c3cc(I)ccc3Cl)OC2=O)cc1OC ZINC000002081095 554026941 /nfs/dbraw/zinc/02/69/41/554026941.db2.gz WOXCBCZBHNEAJC-CXUHLZMHSA-N 0 0 495.700 4.863 50 30 JJEARN C=c1c2cc3c4c(c2oc(=O)c1=CNN1C=Nc2c5ccccc5[nH]c2C1)CCCN4CCC3 ZINC000002098378 554041709 /nfs/dbraw/zinc/04/17/09/554041709.db2.gz DAYJBBFZUPKXCG-VFLNYLIXSA-N 0 0 451.530 4.791 50 30 biogenic JJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)c(OC)c1 ZINC000002102005 554042924 /nfs/dbraw/zinc/04/29/24/554042924.db2.gz DUEVNNXFXMYASB-YVNNLAQVSA-N 0 0 492.480 4.565 50 30 biogenic JJEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000002106559 554046621 /nfs/dbraw/zinc/04/66/21/554046621.db2.gz DQNJFVZBUKIVGS-UHFFFAOYSA-N 0 0 497.598 4.919 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1-2 ZINC000002113611 554051825 /nfs/dbraw/zinc/05/18/25/554051825.db2.gz ZMRUAMBWEXCAKD-QGZVFWFLSA-N 0 0 472.324 4.991 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@@H](c1c(OC)cc(OC)cc1OC)N(C(=O)CC)c1ccccc1-2 ZINC000002122461 554056489 /nfs/dbraw/zinc/05/64/89/554056489.db2.gz CAZNGSJDHNZFLT-DEOSSOPVSA-N 0 0 494.573 4.677 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@H](c1c(OC)cc(OC)cc1OC)N(C(=O)CC)c1ccccc1-2 ZINC000002122463 554056562 /nfs/dbraw/zinc/05/65/62/554056562.db2.gz CAZNGSJDHNZFLT-XMMPIXPASA-N 0 0 494.573 4.677 50 30 JJEARN C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2C1=O ZINC000002134311 554061557 /nfs/dbraw/zinc/06/15/57/554061557.db2.gz DGCBKVTWLWOLGI-WWPWHYENSA-N 0 0 454.434 4.958 50 30 biogenic JJEARN COC(=O)[C@@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F ZINC000002191797 554086775 /nfs/dbraw/zinc/08/67/75/554086775.db2.gz DQJLUSKHHOWHMY-LAJNKCICSA-N 0 0 483.512 4.637 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2CCc1ccccc1 ZINC000002195626 554089276 /nfs/dbraw/zinc/08/92/76/554089276.db2.gz YQLNWAGRLAXQAE-RUZDIDTESA-N 0 0 488.481 4.585 50 30 JJEARN Cc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002220315 554100632 /nfs/dbraw/zinc/10/06/32/554100632.db2.gz HCZAWINLITYQCV-SANMLTNESA-N 0 0 484.518 4.754 50 30 JJEARN Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 ZINC000002256336 554118924 /nfs/dbraw/zinc/11/89/24/554118924.db2.gz RITSPJBNXXJVLU-AMVVHIIESA-N 0 0 472.911 4.771 50 30 JJEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000002268503 554125903 /nfs/dbraw/zinc/12/59/03/554125903.db2.gz LKDLYZVAEYPBMQ-UHFFFAOYSA-N 0 0 469.632 4.925 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cnccn1 ZINC000002372019 554171277 /nfs/dbraw/zinc/17/12/77/554171277.db2.gz HDCVYPKOQQHUOW-UHFFFAOYSA-N 0 0 472.530 4.560 50 30 JJEARN Nn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccccc1F ZINC000002374379 554172689 /nfs/dbraw/zinc/17/26/89/554172689.db2.gz OUYPYONUEXGECK-UHFFFAOYSA-N 0 0 479.381 4.566 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1cccs1)(C(F)(F)F)C(=O)N2C1CCCCC1 ZINC000002383309 554176510 /nfs/dbraw/zinc/17/65/10/554176510.db2.gz MLQBBUBDWCVROD-OAQYLSRUSA-N 0 0 454.514 4.597 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1cccs1)(C(F)(F)F)C(=O)N2Cc1ccc(F)cc1 ZINC000002385464 554177290 /nfs/dbraw/zinc/17/72/90/554177290.db2.gz AIFLHIZLUISFQG-JOCHJYFZSA-N 0 0 480.483 4.604 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1cccs1)(C(F)(F)F)C(=O)N2Cc1ccc(F)cc1 ZINC000002385463 554177304 /nfs/dbraw/zinc/17/73/04/554177304.db2.gz AIFLHIZLUISFQG-QFIPXVFZSA-N 0 0 480.483 4.604 50 30 JJEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1C ZINC000002393218 554180157 /nfs/dbraw/zinc/18/01/57/554180157.db2.gz LTKSLVIIMYKXFU-SANMLTNESA-N 0 0 497.624 4.612 50 30 JJEARN CC[C@@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 ZINC000002394761 554181618 /nfs/dbraw/zinc/18/16/18/554181618.db2.gz PLPPYIJHFCBASS-DENIHFKCSA-N 0 0 471.605 4.770 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2Cc1ccc(F)cc1 ZINC000002395026 554182051 /nfs/dbraw/zinc/18/20/51/554182051.db2.gz NJZZUQNNQHZYRT-DEOSSOPVSA-N 0 0 474.454 4.542 50 30 JJEARN Cc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 ZINC000002403180 554186872 /nfs/dbraw/zinc/18/68/72/554186872.db2.gz DMHDHJPKVLAXHY-MZJWZYIUSA-N 0 0 475.961 4.844 50 30 JJEARN Cc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)c1 ZINC000002407283 554189434 /nfs/dbraw/zinc/18/94/34/554189434.db2.gz PLTMJHQQJYOBAK-RWPZCVJISA-N 0 0 469.570 4.807 50 30 JJEARN Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc32)c1 ZINC000002408876 554190352 /nfs/dbraw/zinc/19/03/52/554190352.db2.gz NWJJDDDJHZOWCM-MZJWZYIUSA-N 0 0 475.961 4.844 50 30 JJEARN COc1ccccc1OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@H]3c1ccccc1 ZINC000002408867 554190421 /nfs/dbraw/zinc/19/04/21/554190421.db2.gz AIBBDTFXZBKQMT-HSZRJFAPSA-N 0 0 482.540 4.879 50 30 JJEARN Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccs1 ZINC000002411007 554192039 /nfs/dbraw/zinc/19/20/39/554192039.db2.gz BZEHEWXPPAYXGN-WYMPLXKRSA-N 0 0 467.963 4.597 50 30 JJEARN COc1ccc([C@@H]2c3c4nc(Cc5ccccc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002416481 554195374 /nfs/dbraw/zinc/19/53/74/554195374.db2.gz MMRKVPSMZUHQAP-QHCPKHFHSA-N 0 0 466.541 4.891 50 30 JJEARN COCCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(Cl)c(Cl)c2)c1=O ZINC000002417263 554195874 /nfs/dbraw/zinc/19/58/74/554195874.db2.gz CXFNCZJTRBNTEJ-KKMKTNMSSA-N 0 0 481.343 4.520 50 30 JJEARN COc1ccc([C@@H]2c3c4nc(-c5ccccc5O)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002417092 554195888 /nfs/dbraw/zinc/19/58/88/554195888.db2.gz RGNBLWWKTVKNLO-NRFANRHFSA-N 0 0 468.513 4.673 50 30 JJEARN Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3C)c3nc4ccccc4nc32)c1 ZINC000002417365 554195952 /nfs/dbraw/zinc/19/59/52/554195952.db2.gz UXQPYPLVFJZLSN-RWPZCVJISA-N 0 0 469.570 4.807 50 30 JJEARN Cc1nc2c(c3nc4ccccc4nc3n2/N=C/c2cccnc2)c(=O)n1CCC1=CCCCC1 ZINC000002417818 554196307 /nfs/dbraw/zinc/19/63/07/554196307.db2.gz AOWWCIPOALGLAU-STBIYBPSSA-N 0 0 463.545 4.771 50 30 JJEARN Cc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000002417894 554196560 /nfs/dbraw/zinc/19/65/60/554196560.db2.gz CYIMDWDVSABUCW-MZJWZYIUSA-N 0 0 475.961 4.844 50 30 JJEARN Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc32)c1 ZINC000002425058 554200887 /nfs/dbraw/zinc/20/08/87/554200887.db2.gz NNRWZPNCJRHCBM-DHRITJCHSA-N 0 0 461.572 4.560 50 30 JJEARN COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)c1 ZINC000002426231 554201495 /nfs/dbraw/zinc/20/14/95/554201495.db2.gz LYVOABUBYRJYML-RWPZCVJISA-N 0 0 485.569 4.507 50 30 JJEARN Cc1ccc(C)c(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)c1 ZINC000002426117 554201605 /nfs/dbraw/zinc/20/16/05/554201605.db2.gz GKWYIQSPYUOCBD-SANMLTNESA-N 0 0 497.624 4.612 50 30 JJEARN COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccc(OC)cc2)cc1 ZINC000002429571 554204278 /nfs/dbraw/zinc/20/42/78/554204278.db2.gz BSTLWDRTCPXOGT-QFIPXVFZSA-N 0 0 482.540 4.976 50 30 JJEARN Cc1nc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(F)cc2)c(=O)n1CCc1ccccc1 ZINC000002434361 554206827 /nfs/dbraw/zinc/20/68/27/554206827.db2.gz RCURVOPPXLJRNB-OCSSWDANSA-N 0 0 476.515 4.867 50 30 JJEARN C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccccc1 ZINC000002453802 554220826 /nfs/dbraw/zinc/22/08/26/554220826.db2.gz VZDLOAOQETYAOZ-UHFFFAOYSA-N 0 0 465.323 4.903 50 30 JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1C ZINC000002502080 554229606 /nfs/dbraw/zinc/22/96/06/554229606.db2.gz MBSSSWHHGBTKEN-DEOSSOPVSA-N 0 0 458.489 4.872 50 30 JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1C ZINC000002502081 554229690 /nfs/dbraw/zinc/22/96/90/554229690.db2.gz MBSSSWHHGBTKEN-XMMPIXPASA-N 0 0 458.489 4.872 50 30 JJEARN COc1ccc(NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1 ZINC000002506368 554230696 /nfs/dbraw/zinc/23/06/96/554230696.db2.gz HKODRZUCIQJNOC-WGOQTCKBSA-N 0 0 457.559 4.877 50 30 JJEARN Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)cc1 ZINC000002618282 554242783 /nfs/dbraw/zinc/24/27/83/554242783.db2.gz USXVDTHILOPYKG-UHFFFAOYSA-N 0 0 472.545 4.872 50 30 JJEARN C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)c1C ZINC000002618970 554243619 /nfs/dbraw/zinc/24/36/19/554243619.db2.gz ZMCXJLBHPVZRDM-UHFFFAOYSA-N 0 0 489.597 4.982 50 30 JJEARN Cc1sc2nc(SCC(=O)Nc3ccc(C#N)cc3)n(Cc3ccccc3)c(=O)c2c1C ZINC000002618998 554243632 /nfs/dbraw/zinc/24/36/32/554243632.db2.gz PSSDRNSOEZFSEH-UHFFFAOYSA-N 0 0 460.584 4.726 50 30 JJEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 ZINC000002625628 554249626 /nfs/dbraw/zinc/24/96/26/554249626.db2.gz AWQJAEPBGJSOBL-QHCPKHFHSA-N 0 0 453.999 4.793 50 30 JJEARN CC(C)[C@@H](C(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1ccc(Cl)cc1 ZINC000002626742 554250230 /nfs/dbraw/zinc/25/02/30/554250230.db2.gz ZMISSOZNSYZYET-JOCHJYFZSA-N 0 0 462.015 4.969 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000002731828 554316177 /nfs/dbraw/zinc/31/61/77/554316177.db2.gz DRABEIVYPHNGCU-GKVSMKOHSA-N 0 0 495.959 4.620 50 30 JJEARN Cc1nn(CSc2nnc(C)n2/N=C/c2ccc(OCc3ccccc3)cc2)c(C)c1[N+](=O)[O-] ZINC000002733244 554317486 /nfs/dbraw/zinc/31/74/86/554317486.db2.gz PEHRBCXRFQKWHE-ZMOGYAJESA-N 0 0 477.550 4.519 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000002758099 554329622 /nfs/dbraw/zinc/32/96/22/554329622.db2.gz LTQYFRSLJHMOBI-YADARESESA-N 0 0 451.950 4.891 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F ZINC000002758128 554329969 /nfs/dbraw/zinc/32/99/69/554329969.db2.gz GZOHCOOEEXPHIM-NIYFSFCBSA-N 0 0 479.548 4.776 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cccs1 ZINC000002758791 554330223 /nfs/dbraw/zinc/33/02/23/554330223.db2.gz SWIJNQFWJWRKED-CMJOXMDJSA-N 0 0 457.979 4.953 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccccc2Br)o1 ZINC000002770002 554335735 /nfs/dbraw/zinc/33/57/35/554335735.db2.gz RIOPDYXERRETCN-QFIPXVFZSA-N 0 0 472.335 4.762 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccccc2Br)o1 ZINC000002770001 554335737 /nfs/dbraw/zinc/33/57/37/554335737.db2.gz RIOPDYXERRETCN-JOCHJYFZSA-N 0 0 472.335 4.762 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000002772012 554337133 /nfs/dbraw/zinc/33/71/33/554337133.db2.gz VIHZJCWMFKFMPL-HJPURHCSSA-N 0 0 451.544 4.792 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002771954 554337179 /nfs/dbraw/zinc/33/71/79/554337179.db2.gz IVRCJMDRLOKCGD-HXOBKFHXSA-N 0 0 482.558 4.598 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000002776211 554339554 /nfs/dbraw/zinc/33/95/54/554339554.db2.gz IWOHESVEMXBEAE-RUZDIDTESA-N 0 0 491.584 4.930 50 30 JJEARN Cn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1c(F)c(F)c(Br)c(F)c1F ZINC000002778126 554340662 /nfs/dbraw/zinc/34/06/62/554340662.db2.gz FTSZQPZZUHEEIL-UHFFFAOYSA-N 0 0 454.527 4.664 50 30 JJEARN COC(=O)c1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002784153 554343131 /nfs/dbraw/zinc/34/31/31/554343131.db2.gz VWVRNYVIDYTCBY-RUZDIDTESA-N 0 0 489.568 4.699 50 30 JJEARN COc1ccc(C=Nn2cn[nH]c2=S)cc1COc1ccc(Br)cc1Cl ZINC000002790014 554346073 /nfs/dbraw/zinc/34/60/73/554346073.db2.gz QZIZNHQPLMTZNZ-ODCIPOBUSA-N 0 0 453.749 4.826 50 30 JJEARN COc1cc([C@H]2C(C(=O)c3cccs3)C(C(F)(F)F)=Nc3ncnn32)ccc1OC(F)F ZINC000002806870 554357514 /nfs/dbraw/zinc/35/75/14/554357514.db2.gz VNCIPLHVTZUDRT-AWEZNQCLSA-N 0 0 472.395 4.664 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2sc3c(c2c1=O)CCCCC3 ZINC000002845888 554376066 /nfs/dbraw/zinc/37/60/66/554376066.db2.gz PAEYAVDZRQURGT-UHFFFAOYSA-N 0 0 485.675 4.953 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000002866995 554392288 /nfs/dbraw/zinc/39/22/88/554392288.db2.gz HYHYGIOTYAWWDQ-HNNXBMFYSA-N 0 0 487.988 4.787 50 30 JJEARN CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c(C#N)c1C ZINC000002871659 554395934 /nfs/dbraw/zinc/39/59/34/554395934.db2.gz RJNNZGNRWDVJGF-UHFFFAOYSA-N 0 0 462.940 4.539 50 30 JJEARN CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000003103240 554426158 /nfs/dbraw/zinc/42/61/58/554426158.db2.gz CZIWBOIKVIKWQS-KRWDZBQOSA-N 0 0 452.326 4.508 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000006196397 554518580 /nfs/dbraw/zinc/51/85/80/554518580.db2.gz ZRBCJVFBJNSUPM-SIBVEZHUSA-N 0 0 477.557 4.637 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000006196441 554518900 /nfs/dbraw/zinc/51/89/00/554518900.db2.gz ZRBCJVFBJNSUPM-NIYFSFCBSA-N 0 0 477.557 4.637 50 30 JJEARN CCCCCCCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008386820 554569840 /nfs/dbraw/zinc/56/98/40/554569840.db2.gz RLIYPOUGWFRVPX-UHFFFAOYSA-N 0 0 456.612 4.539 50 30 JJEARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O ZINC000008396007 554570714 /nfs/dbraw/zinc/57/07/14/554570714.db2.gz ZBDNESXYRNDKOQ-BFTVFPACSA-N 0 0 459.527 4.549 50 30 JJEARN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1OC ZINC000008400521 554575796 /nfs/dbraw/zinc/57/57/96/554575796.db2.gz NMHZUHLXTAGVAQ-STZFKDTASA-N 0 0 466.559 4.806 50 30 JJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(Br)c2)n1 ZINC000008413182 554577903 /nfs/dbraw/zinc/57/79/03/554577903.db2.gz HZDKTEHIZIIHTJ-OAQYLSRUSA-N 0 0 452.352 4.759 50 30 JJEARN Cc1ccccc1[C@@H]1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CCC2 ZINC000008413922 554578031 /nfs/dbraw/zinc/57/80/31/554578031.db2.gz PRDLDAIWZRBTFS-OAQYLSRUSA-N 0 0 452.352 4.759 50 30 JJEARN COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1 ZINC000008426774 554582052 /nfs/dbraw/zinc/58/20/52/554582052.db2.gz HVKYZPGICRQFMF-XOFWUJAUSA-N 0 0 463.534 4.995 50 30 JJEARN FC(F)(F)c1cccc(Nc2nc(N=NCc3ccccc3Cl)nc(N3CCOCC3)n2)c1 ZINC000008427608 554582924 /nfs/dbraw/zinc/58/29/24/554582924.db2.gz SXWGSISCHACLPB-LGJNPRDNSA-N 0 0 477.878 4.570 50 30 JJEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2OC)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000008432507 554585897 /nfs/dbraw/zinc/58/58/97/554585897.db2.gz HNKHDIJIUZSFCJ-MQPOEVEDSA-N 0 0 451.470 4.694 50 30 JJEARN C=CCn1c(SCC(=O)Nc2sccc2C#N)nc2sc(-c3ccccc3)cc2c1=O ZINC000008432870 554586503 /nfs/dbraw/zinc/58/65/03/554586503.db2.gz FYUZIHAGTDYQJW-UHFFFAOYSA-N 0 0 464.597 4.975 50 30 JJEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(C#N)cc2)n2nc(-c3cccs3)nc2N1 ZINC000008436914 554587968 /nfs/dbraw/zinc/58/79/68/554587968.db2.gz JQCNBAONEJGGNM-NRFANRHFSA-N 0 0 456.506 4.945 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2cc(OC)c(OC)c(OC)c2)C1=O ZINC000008438433 554589423 /nfs/dbraw/zinc/58/94/23/554589423.db2.gz PJORLPZIFIIVEM-ZHZULCJRSA-N 0 0 485.558 4.655 50 30 JJEARN Cc1ccc(Nc2nc(N=NCc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1Cl ZINC000008442357 554591950 /nfs/dbraw/zinc/59/19/50/554591950.db2.gz JNCCKBBTOUWSGV-ZMOGYAJESA-N 0 0 458.353 4.513 50 30 JJEARN COc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000008445247 554594695 /nfs/dbraw/zinc/59/46/95/554594695.db2.gz ULDYZOJIWKNVMH-LPYMAVHISA-N 0 0 495.507 4.883 50 30 JJEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)Cc2cccs2)n1 ZINC000008758698 554660713 /nfs/dbraw/zinc/66/07/13/554660713.db2.gz ADGXKJCGZFTZME-UHFFFAOYSA-N 0 0 466.998 4.659 50 30 JJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)o1 ZINC000008818173 554701633 /nfs/dbraw/zinc/70/16/33/554701633.db2.gz CGZKECMHVJCQFQ-IBGZPJMESA-N 0 0 453.292 4.524 50 30 JJEARN Nc1c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc2n1/N=C/c1ccco1 ZINC000008818481 554702393 /nfs/dbraw/zinc/70/23/93/554702393.db2.gz PQWZEJXKOTZBBD-OPEKNORGSA-N 0 0 486.340 4.782 50 30 JJEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)cc1C ZINC000008818459 554702398 /nfs/dbraw/zinc/70/23/98/554702398.db2.gz WVKNOGIGDZJXBL-OKCVXOCRSA-N 0 0 477.572 4.984 50 30 JJEARN C=CCN(C(=O)CSc1nnc(-c2cccc(Cl)c2)n1N)c1nc(-c2ccccc2)cs1 ZINC000008825201 554713162 /nfs/dbraw/zinc/71/31/62/554713162.db2.gz XHRBKMDYASDUJW-UHFFFAOYSA-N 0 0 483.022 4.747 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000008827764 554717758 /nfs/dbraw/zinc/71/77/58/554717758.db2.gz GMZPNHXLYDPSAB-VWLOTQADSA-N 0 0 472.541 4.966 50 30 JJEARN CC1(C)SC(=S)N(/N=C/c2c[nH]c3ccccc23)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000008836701 554736886 /nfs/dbraw/zinc/73/68/86/554736886.db2.gz MGFYLTBXRSLLQX-BYWZACNXSA-N 0 0 484.563 4.772 50 30 JJEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1OC ZINC000008846058 554744195 /nfs/dbraw/zinc/74/41/95/554744195.db2.gz KKGSPGRGQYHWIG-DEOSSOPVSA-N 0 0 454.482 4.507 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O ZINC000008854620 554749983 /nfs/dbraw/zinc/74/99/83/554749983.db2.gz BCQQJXXGBPCTBW-MZNJEOGPSA-N 0 0 467.949 4.979 50 30 JJEARN CCN(CC)c1ccc(CN=Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)cc1 ZINC000008856930 554753256 /nfs/dbraw/zinc/75/32/56/554753256.db2.gz BSVQABLFCMVUMN-SZXQPVLSSA-N 0 0 464.662 4.925 50 30 JJEARN C=CCn1c(SCC(=O)c2c[nH]c3c2cccc3CC)nnc1[C@@H]1COc2ccccc2O1 ZINC000008861281 554758139 /nfs/dbraw/zinc/75/81/39/554758139.db2.gz QGRYFKHPSSQUEM-QFIPXVFZSA-N 0 0 460.559 4.995 50 30 JJEARN C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccccc2O)c2nc3ccccc3nc21 ZINC000008871179 554766405 /nfs/dbraw/zinc/76/64/05/554766405.db2.gz MXMGUMSIHLRXJG-UPKQYBOFSA-N 0 0 478.556 4.506 50 30 JJEARN C=CCN1C(=O)/C(=C\c2ccc(OCCOc3cccc(OC)c3)c(OC)c2)SC1=S ZINC000008872472 554768986 /nfs/dbraw/zinc/76/89/86/554768986.db2.gz QQAQYJBRKCRZSS-KGENOOAVSA-N 0 0 457.573 4.549 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008892630 554780947 /nfs/dbraw/zinc/78/09/47/554780947.db2.gz KOIVAFPSVKPMII-RUZDIDTESA-N 0 0 489.572 4.739 50 30 JJEARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)C(C#N)(C#N)[C@H]3C=Cc4ncccc4N32)c(C)c1 ZINC000008926413 554822989 /nfs/dbraw/zinc/82/29/89/554822989.db2.gz CJCSCIUXVRFEFX-CYXNTTPDSA-N 0 0 475.508 4.891 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)c1C#N ZINC000008945607 554833537 /nfs/dbraw/zinc/83/35/37/554833537.db2.gz VKHIJXHAUHUXST-UXHICEINSA-N 0 0 477.634 4.583 50 30 JJEARN C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000008952977 554836553 /nfs/dbraw/zinc/83/65/53/554836553.db2.gz NJUNGPKCDRRBBQ-INIZCTEOSA-N 0 0 498.555 4.810 50 30 JJEARN C/C(=N\OC(=O)c1cccc(Br)c1)c1ccc(N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1 ZINC000008955701 554836775 /nfs/dbraw/zinc/83/67/75/554836775.db2.gz QWKJCAQZSWHYMR-DZIBZFBXSA-N 0 0 469.335 4.710 50 30 JJEARN Cc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc3C2=O)o1 ZINC000008990414 554851971 /nfs/dbraw/zinc/85/19/71/554851971.db2.gz NJYRPUHSGRYJEY-GRSHGNNSSA-N 0 0 461.289 4.734 50 30 JJEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OS(=O)(=O)c4ccccc4)c3C)C1=O)cn2C ZINC000008992003 554853084 /nfs/dbraw/zinc/85/30/84/554853084.db2.gz SDMFWJIBYKOULN-ZMOGYAJESA-N 0 0 475.522 4.879 50 30 JJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)c1 ZINC000008996412 554856937 /nfs/dbraw/zinc/85/69/37/554856937.db2.gz 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C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000013571311 555509578 /nfs/dbraw/zinc/50/95/78/555509578.db2.gz NICSPSSDMLAASA-HSZRJFAPSA-N 0 0 460.486 4.648 50 30 JJEARN O=C(NC(NCCOC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 ZINC000019848318 555509820 /nfs/dbraw/zinc/50/98/20/555509820.db2.gz MZRWAMRSGJZFOB-UHFFFAOYSA-N 0 0 482.440 4.951 50 30 JJEARN O=C1c2ccc(OS(=O)(=O)c3ccccc3)cc2O/C1=C\c1ccc(Br)cc1 ZINC000013571451 555509954 /nfs/dbraw/zinc/50/99/54/555509954.db2.gz YSLCCRIRMSPTDB-NDENLUEZSA-N 0 0 457.301 4.833 50 30 JJEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000019848641 555510214 /nfs/dbraw/zinc/51/02/14/555510214.db2.gz BTSZYUKNOWGMCR-OAQYLSRUSA-N 0 0 490.394 4.800 50 30 JJEARN N#Cc1c(N)nc(SCC(=O)Nc2ccccc2Br)c(C#N)c1-c1cccs1 ZINC000019852256 555511468 /nfs/dbraw/zinc/51/14/68/555511468.db2.gz AGCSKARTEGRGSR-UHFFFAOYSA-N 0 0 470.377 4.629 50 30 JJEARN CCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1OCC 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/nfs/dbraw/zinc/56/91/98/555569198.db2.gz HRACUNJFPLDRMG-WFXBMRRRSA-N 0 0 486.615 4.721 50 30 JJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@@H]2c1ccc(F)cc1 ZINC000019972803 555574328 /nfs/dbraw/zinc/57/43/28/555574328.db2.gz IRMLWEGRMXBQEL-FCDUAZGNSA-N 0 0 491.559 4.918 50 30 JJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000019997280 555577521 /nfs/dbraw/zinc/57/75/21/555577521.db2.gz VQHWIFWNELUCHP-DEOSSOPVSA-N 0 0 483.008 4.764 50 30 JJEARN COc1ccc(N2COc3ccc4c(c3C2)O/C(=C\c2cc(OC)c(OC)cc2OC)C4=O)cc1 ZINC000013724905 555600032 /nfs/dbraw/zinc/60/00/32/555600032.db2.gz SQBDHFMZBRFAMM-ROTLSHHCSA-N 0 0 475.497 4.694 50 30 JJEARN COc1ccc(C=NNS(=O)(=O)c2ccc(Cl)cc2)cc1CSCc1ccco1 ZINC000013882166 555640628 /nfs/dbraw/zinc/64/06/28/555640628.db2.gz PYZPHZMWQGGKEH-UHFFFAOYSA-N 0 0 450.969 4.687 50 30 JJEARN C=CCN1C(=O)/C(=C/c2ccc(OCCOc3cccc(OC)c3)c(OC)c2)SC1=S ZINC000013894991 555642482 /nfs/dbraw/zinc/64/24/82/555642482.db2.gz QQAQYJBRKCRZSS-STZFKDTASA-N 0 0 457.573 4.549 50 30 JJEARN CCCN(CCC)S(=O)(=O)c1ccc2c(c1)c(/C=N/NC(=S)Nc1cccc(C)c1C)cn2C ZINC000020183372 555690539 /nfs/dbraw/zinc/69/05/39/555690539.db2.gz OONUUDUBEVGVMB-WGOQTCKBSA-N 0 0 499.706 4.926 50 30 JJEARN COc1ccc(CCNC(=NC(=S)Nc2cc(C)cc(C)c2)Nc2nc(C)cc(C)n2)cc1 ZINC000014157025 555714737 /nfs/dbraw/zinc/71/47/37/555714737.db2.gz ORJNEJMRDFSBME-UHFFFAOYSA-N 0 0 462.623 4.716 50 30 JJEARN CN1CCN(C(=O)CSc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2C#N)CC1 ZINC000020230611 555721092 /nfs/dbraw/zinc/72/10/92/555721092.db2.gz JQRYASQAOAMMHO-UHFFFAOYSA-N 0 0 469.035 4.868 50 30 JJEARN C=CCc1ccc(OCCOc2ccc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)cc2Cl)c(OC)c1 ZINC000020236843 555730742 /nfs/dbraw/zinc/73/07/42/555730742.db2.gz JZDQMPRIPLQQCN-IFVHZXEWSA-N 0 0 493.947 4.985 50 30 JJEARN CCOCCCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nc2ccccc2c1=O ZINC000010785501 555739953 /nfs/dbraw/zinc/73/99/53/555739953.db2.gz LWSDWCAUCRJRCE-INIZCTEOSA-N 0 0 496.658 4.612 50 30 JJEARN Cc1ccccc1N1CCN(CN2C(=O)S/C(=C/c3cn(CCC#N)c4ccccc34)C2=O)CC1 ZINC000020265889 555748062 /nfs/dbraw/zinc/74/80/62/555748062.db2.gz CWGOJHDSYDLAJN-KOEQRZSOSA-N 0 0 485.613 4.679 50 30 JJEARN C=CCn1c(SCc2cc(-c3ccco3)on2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000014253450 555755303 /nfs/dbraw/zinc/75/53/03/555755303.db2.gz LPZZIRYEKKSTPK-UHFFFAOYSA-N 0 0 499.618 4.702 50 30 JJEARN CC(=O)Nc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1 ZINC000020310005 555767727 /nfs/dbraw/zinc/76/77/27/555767727.db2.gz NYBJXAHHKABGTP-HHHXNRCGSA-N 0 0 470.529 4.857 50 30 JJEARN COc1cc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)ccc1OC(C)C ZINC000011329800 555773140 /nfs/dbraw/zinc/77/31/40/555773140.db2.gz RLFXGRVCGJRWJF-UHFFFAOYSA-N 0 0 461.518 4.557 50 30 JJEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)n1 ZINC000020344570 555778646 /nfs/dbraw/zinc/77/86/46/555778646.db2.gz SHCGDNCKPRTYIF-UHFFFAOYSA-N 0 0 481.455 4.787 50 30 JJEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)/C=C/c2ccc3ccccc3n2)c1C#N ZINC000011743833 555807956 /nfs/dbraw/zinc/80/79/56/555807956.db2.gz KBEJYJVHDGSQMB-CCEZHUSRSA-N 0 0 450.498 4.709 50 30 JJEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)sc2C1 ZINC000020572194 555823654 /nfs/dbraw/zinc/82/36/54/555823654.db2.gz YJMAQMUNQLJEDI-LSDHHAIUSA-N 0 0 499.687 4.974 50 30 JJEARN N#Cc1c2c(sc1NC(=O)c1nn(C34CC5CC(CC(C5)C3)C4)cc1[N+](=O)[O-])CCCC2 ZINC000020601950 555842490 /nfs/dbraw/zinc/84/24/90/555842490.db2.gz SLFWTXYQDLNKBS-UHFFFAOYSA-N 0 0 451.552 4.781 50 30 JJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)c1C#N ZINC000015029724 555865035 /nfs/dbraw/zinc/86/50/35/555865035.db2.gz NZTLIAAMWQYWSC-QFIPXVFZSA-N 0 0 462.619 4.706 50 30 JJEARN N#Cc1c(N)nc2c(c(=O)nc3sccn32)c1-c1ccc(OCc2ccccc2Cl)cc1 ZINC000012375556 555962474 /nfs/dbraw/zinc/96/24/74/555962474.db2.gz SCPVJCDGRYPFKD-UHFFFAOYSA-N 0 0 459.918 4.657 50 30 JJEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)nc1C ZINC000022890460 555964081 /nfs/dbraw/zinc/96/40/81/555964081.db2.gz KQXLVYTYTYQKTG-UHFFFAOYSA-N 0 0 480.575 4.591 50 30 JJEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1 ZINC000012421315 555979200 /nfs/dbraw/zinc/97/92/00/555979200.db2.gz AUFVGPXGLWMRDY-UHFFFAOYSA-N 0 0 458.543 4.646 50 30 JJEARN N#CCCN(C(=O)CSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1)c1ccc(F)cc1 ZINC000012535190 556007505 /nfs/dbraw/zinc/00/75/05/556007505.db2.gz ATYLJKMELYEZCW-JOCHJYFZSA-N 0 0 464.566 4.907 50 30 JJEARN N#CCCn1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)c(-c2ccccc2)n1 ZINC000012542125 556017173 /nfs/dbraw/zinc/01/71/73/556017173.db2.gz FYWHGUNWFZDESK-MHZLTWQESA-N 0 0 477.524 4.959 50 30 JJEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)Cc3cccc4ccccc43)CC2)o1 ZINC000015840302 556023382 /nfs/dbraw/zinc/02/33/82/556023382.db2.gz JOAOKDXPSFXLPW-BUHFOSPRSA-N 0 0 478.552 4.770 50 30 JJEARN O=C(c1ccc(NN=C2C(=O)Nc3ccc(F)cc32)cc1)N1CCC(Cc2ccccc2)CC1 ZINC000023331416 556042749 /nfs/dbraw/zinc/04/27/49/556042749.db2.gz ANMJEGNKZRAAHP-UHFFFAOYSA-N 0 0 456.521 4.689 50 30 JJEARN COc1ccc(-c2nc3ccccc3c3nnc(SCC(=O)Nc4cccc(C#N)c4)n32)cc1 ZINC000015868035 556044540 /nfs/dbraw/zinc/04/45/40/556044540.db2.gz UOCGNAPCZADHJP-UHFFFAOYSA-N 0 0 466.526 4.556 50 30 JJEARN Cc1nn(-c2nc(C)cc(C)n2)c2c1[C@@H](c1ccc3c(c1)OCCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000012583455 556080944 /nfs/dbraw/zinc/08/09/44/556080944.db2.gz DDCXPDDZXKDSHC-HSZRJFAPSA-N 0 0 471.561 4.559 50 30 JJEARN C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1nc2c(s1)CCCC2 ZINC000023660050 556082684 /nfs/dbraw/zinc/08/26/84/556082684.db2.gz ZIMUPOLQMKASTF-UHFFFAOYSA-N 0 0 493.654 4.602 50 30 JJEARN CCOc1ccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c(OCC)c1 ZINC000012628569 556093391 /nfs/dbraw/zinc/09/33/91/556093391.db2.gz ROCFVUAQTSLGKY-DVKISJPDSA-N 0 0 466.537 4.710 50 30 JJEARN C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1nc2sc(C)c(C)c2c(N)n1 ZINC000023956374 556105263 /nfs/dbraw/zinc/10/52/63/556105263.db2.gz QHWCWYVMSRTZHL-UHFFFAOYSA-N 0 0 468.608 4.548 50 30 JJEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000023967598 556106893 /nfs/dbraw/zinc/10/68/93/556106893.db2.gz YRULJGPWKXVJEN-UHFFFAOYSA-N 0 0 483.594 4.725 50 30 JJEARN COc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3F)nc3ccccc3c2=O)c1 ZINC000012768300 556110065 /nfs/dbraw/zinc/11/00/65/556110065.db2.gz QTQXJBQNZGCSSN-UHFFFAOYSA-N 0 0 488.544 4.572 50 30 JJEARN C=CCN(Cc1ccc(Br)s1)C(=O)CSc1n[nH]c(-c2cccs2)n1 ZINC000012797296 556113715 /nfs/dbraw/zinc/11/37/15/556113715.db2.gz HMRMSHWEIPDJLM-UHFFFAOYSA-N 0 0 455.428 4.664 50 30 JJEARN CCOc1ccc(C(=O)NCC(=O)OCCC(C#N)(c2ccccc2)c2ccccc2)cc1OCC ZINC000012854232 556117831 /nfs/dbraw/zinc/11/78/31/556117831.db2.gz AMNYRUVDTQAEJL-UHFFFAOYSA-N 0 0 486.568 4.657 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000016734382 556155710 /nfs/dbraw/zinc/15/57/10/556155710.db2.gz PTGOYNMNRDPDEW-QFIPXVFZSA-N 0 0 460.442 4.531 50 30 JJEARN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)C[C@H](C)O3)=C(O)C(=O)N1Cc1ccncc1 ZINC000016750457 556156875 /nfs/dbraw/zinc/15/68/75/556156875.db2.gz ZQVZJQMGRNZHRN-SSOJOUAXSA-N 0 0 470.525 4.582 50 30 JJEARN COc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccc([N+](=O)[O-])cc4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000016953598 556184477 /nfs/dbraw/zinc/18/44/77/556184477.db2.gz JJEDZARLLVEOEP-FQEVSTJZSA-N 0 0 490.541 4.956 50 30 JJEARN N#Cc1ccc(C(=O)N2CCN(c3nc4nccc(-c5ccc(C6CCCCC6)cc5)n4n3)CC2)cc1 ZINC000025150044 556190213 /nfs/dbraw/zinc/19/02/13/556190213.db2.gz XHUHDHNKFGFQBW-UHFFFAOYSA-N 0 0 491.599 4.673 50 30 JJEARN CCOC(=O)c1cc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)n(-c2ccccc2OC)n1 ZINC000025152379 556193413 /nfs/dbraw/zinc/19/34/13/556193413.db2.gz VCYBISNKVDFAGO-UHFFFAOYSA-N 0 0 466.497 4.849 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000017044982 556210735 /nfs/dbraw/zinc/21/07/35/556210735.db2.gz BLHDCBGYGHBCIM-VWLOTQADSA-N 0 0 488.540 4.666 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(OC)c2OC)cc1C ZINC000017122418 556219847 /nfs/dbraw/zinc/21/98/47/556219847.db2.gz LOWDXGUNRZJSHF-DEOSSOPVSA-N 0 0 497.588 4.806 50 30 JJEARN Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 ZINC000013027178 556220194 /nfs/dbraw/zinc/22/01/94/556220194.db2.gz MLCNRKSBZFMRKF-FQEVSTJZSA-N 0 0 479.631 4.794 50 30 JJEARN COc1ccc(C=NNS(=O)(=O)c2ccc(Cl)cc2)cc1COc1cccc2cccnc21 ZINC000017136146 556223792 /nfs/dbraw/zinc/22/37/92/556223792.db2.gz QPJAVYDJGUFPAI-UHFFFAOYSA-N 0 0 481.961 4.788 50 30 JJEARN C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2C)cc1 ZINC000017143507 556225057 /nfs/dbraw/zinc/22/50/57/556225057.db2.gz YASWRRPVLJWGSZ-XYGWBWBKSA-N 0 0 486.391 4.712 50 30 JJEARN COc1ccc([C@@H](CNC(=O)c2ccccc2Sc2ccccc2C#N)N2CCOCC2)cc1 ZINC000025619055 556227939 /nfs/dbraw/zinc/22/79/39/556227939.db2.gz XMEKQCPAPFQGHC-XMMPIXPASA-N 0 0 473.598 4.521 50 30 JJEARN CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2OC)cc1 ZINC000025762042 556232622 /nfs/dbraw/zinc/23/26/22/556232622.db2.gz GDUOUVKZMVFFQC-YZSQISJMSA-N 0 0 469.607 4.834 50 30 JJEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)NCc1ccc(-c2ccc(Cl)cc2)o1 ZINC000017188323 556235469 /nfs/dbraw/zinc/23/54/69/556235469.db2.gz VFZXKKUVVOXWEC-UHFFFAOYSA-N 0 0 463.877 4.637 50 30 JJEARN O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1c(=O)[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1 ZINC000017191567 556237011 /nfs/dbraw/zinc/23/70/11/556237011.db2.gz JGXQPLBWMJZWQZ-RMKNXTFCSA-N 0 0 485.408 4.636 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c1[C@@H]2c1ccncc1 ZINC000017242343 556243218 /nfs/dbraw/zinc/24/32/18/556243218.db2.gz WMMDUVCXJBDKEZ-LJQANCHMSA-N 0 0 489.557 4.566 50 30 JJEARN COc1ccc(-c2nc3n(n2)[C@H](c2cc(OC)ccc2OC)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000017242748 556243847 /nfs/dbraw/zinc/24/38/47/556243847.db2.gz DEIQJNJCVLCFPL-HSZRJFAPSA-N 0 0 460.534 4.629 50 30 JJEARN CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C#N)CCCCC4)C2=O)cc1 ZINC000013041777 556247404 /nfs/dbraw/zinc/24/74/04/556247404.db2.gz SGUZHAHDYGKULE-AREMUKBSSA-N 0 0 478.618 4.592 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000026458946 556254406 /nfs/dbraw/zinc/25/44/06/556254406.db2.gz NPTYKQYJCFRHTF-HSZRJFAPSA-N 0 0 465.477 4.995 50 30 JJEARN N#Cc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000013068491 556264725 /nfs/dbraw/zinc/26/47/25/556264725.db2.gz KAVIIMFVYZIHNN-UHFFFAOYSA-N 0 0 474.369 4.695 50 30 JJEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2cccs2)cc1 ZINC000017751325 556265887 /nfs/dbraw/zinc/26/58/87/556265887.db2.gz OQGUIDHTXCAROZ-KHUIZHDGSA-N 0 0 451.573 4.917 50 30 JJEARN Cc1sc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)OC34CCCCC4)c2)c(C#N)c1C ZINC000027260802 556275801 /nfs/dbraw/zinc/27/58/01/556275801.db2.gz VYNAMIWYSLQQCO-IBGZPJMESA-N 0 0 451.548 4.693 50 30 JJEARN COc1ccc(CN(C(=O)COc2ccc(C#N)cc2OC)[C@@H](C)Cc2cccs2)cc1 ZINC000027497641 556280810 /nfs/dbraw/zinc/28/08/10/556280810.db2.gz XMDJJEQIWXWQJG-SFHVURJKSA-N 0 0 450.560 4.676 50 30 JJEARN O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1 ZINC000027522575 556286335 /nfs/dbraw/zinc/28/63/35/556286335.db2.gz MOHSMNLQXQUHLS-AOKXBXCXSA-N 0 0 477.517 4.715 50 30 JJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000027527735 556289166 /nfs/dbraw/zinc/28/91/66/556289166.db2.gz UXQZJTFMAWURTN-OAQYLSRUSA-N 0 0 459.414 4.594 50 30 JJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000027527734 556289340 /nfs/dbraw/zinc/28/93/40/556289340.db2.gz UXQZJTFMAWURTN-NRFANRHFSA-N 0 0 459.414 4.594 50 30 JJEARN Cc1ccc(/C=C/C(=O)On2c(=O)c3ccccc3nc2-c2ccc(Br)cc2)cc1 ZINC000027530980 556291424 /nfs/dbraw/zinc/29/14/24/556291424.db2.gz ZWTMLWDUMWWCHW-XNTDXEJSSA-N 0 0 461.315 4.803 50 30 JJEARN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000018158326 556296266 /nfs/dbraw/zinc/29/62/66/556296266.db2.gz GRHRDDLVMYFUJB-VXNXHJTFSA-N 0 0 485.565 4.558 50 30 JJEARN Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccccc2C#N)Cc2ccccc2Cl)c1 ZINC000013101825 556302634 /nfs/dbraw/zinc/30/26/34/556302634.db2.gz GNPXBIUOIFFAOJ-UHFFFAOYSA-N 0 0 467.978 4.658 50 30 JJEARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(C(C)C)cc3)C2)cc(OC)c1OC ZINC000018198168 556304995 /nfs/dbraw/zinc/30/49/95/556304995.db2.gz RZMJXSZPBRQXDB-IQGLISFBSA-N 0 0 474.561 4.843 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3cccc(Cl)c3Cl)C2)cc1OC ZINC000018199119 556306951 /nfs/dbraw/zinc/30/69/51/556306951.db2.gz IHMUZTFLGFRJHK-LAJNKCICSA-N 0 0 486.359 4.600 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccccn2)OCO4)cc1OC ZINC000018199766 556306977 /nfs/dbraw/zinc/30/69/77/556306977.db2.gz WBXXCWNZHUWSBS-DXPJPUQTSA-N 0 0 456.498 4.786 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(C(F)(F)F)cc3)C2)cc1OC ZINC000018200304 556307811 /nfs/dbraw/zinc/30/78/11/556307811.db2.gz UMGMLZFEJAJYEK-OYHNWAKOSA-N 0 0 470.451 4.730 50 30 JJEARN C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc(F)cc1 ZINC000018201286 556308913 /nfs/dbraw/zinc/30/89/13/556308913.db2.gz UPMQQIYTCWLOFO-UHFFFAOYSA-N 0 0 456.543 4.620 50 30 JJEARN COC(=O)c1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000028052712 556315200 /nfs/dbraw/zinc/31/52/00/556315200.db2.gz FCHSTBVBFWFNEX-KOSHJBKYSA-N 0 0 474.513 4.745 50 30 JJEARN COc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)cc(OC)c1OC ZINC000028053064 556315388 /nfs/dbraw/zinc/31/53/88/556315388.db2.gz NYIGYPGZORYKQX-WNSKOXEYSA-N 0 0 462.502 4.673 50 30 JJEARN C=CCn1c(SCC(=O)c2ccc(Br)s2)nnc1[C@H]1COc2ccccc2O1 ZINC000013112887 556315630 /nfs/dbraw/zinc/31/56/30/556315630.db2.gz ZETVHUGNPXGSKG-OAHLLOKOSA-N 0 0 478.393 4.776 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)nnc1[C@H]1COc2ccccc2O1 ZINC000013117103 556325572 /nfs/dbraw/zinc/32/55/72/556325572.db2.gz MNPSNTGHLRFBTN-JOCHJYFZSA-N 0 0 491.573 4.656 50 30 JJEARN C=CCn1c(S[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1[C@@H]1COc2ccccc2O1 ZINC000013117383 556326892 /nfs/dbraw/zinc/32/68/92/556326892.db2.gz QGOUDZIQDOYRGU-PBHICJAKSA-N 0 0 481.603 4.745 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cc(-c3ccc(C)cc3)no2)nnc1[C@@H]1COc2ccccc2O1 ZINC000013120895 556334869 /nfs/dbraw/zinc/33/48/69/556334869.db2.gz NQGUPMWTBVGQDH-NRFANRHFSA-N 0 0 489.557 4.671 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1I ZINC000019313891 556340180 /nfs/dbraw/zinc/34/01/80/556340180.db2.gz BATJAPDJCRSEHB-OPAMFIHVSA-N 0 0 499.348 4.826 50 30 JJEARN COc1cc(C#N)ccc1Oc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c21 ZINC000013127407 556343507 /nfs/dbraw/zinc/34/35/07/556343507.db2.gz FCISUEUZEPCKSD-UHFFFAOYSA-N 0 0 464.572 4.925 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000019637675 556359053 /nfs/dbraw/zinc/35/90/53/556359053.db2.gz SEEPWMFWZIKLBQ-QRQCRPRQSA-N 0 0 453.922 4.589 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccnc2)cc1 ZINC000019762165 556367145 /nfs/dbraw/zinc/36/71/45/556367145.db2.gz GSLWEEQQKSGXEE-IBVKSMDESA-N 0 0 458.558 4.938 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000019770807 556368231 /nfs/dbraw/zinc/36/82/31/556368231.db2.gz NDLNEILXTKLSFL-OYLFLEFRSA-N 0 0 497.975 4.900 50 30 JJEARN C=CCN(CC=C)C(=O)CSc1nc2sc(C)c(CC)c2c(=O)n1-c1cccc(C)c1 ZINC000013137866 556368974 /nfs/dbraw/zinc/36/89/74/556368974.db2.gz IKRCRLWXCWIEAT-UHFFFAOYSA-N 0 0 453.633 4.919 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2C#N)c(OC)c1 ZINC000019804516 556378780 /nfs/dbraw/zinc/37/87/80/556378780.db2.gz ZZXDSQXECUNZKJ-AREMUKBSSA-N 0 0 492.531 4.887 50 30 JJEARN CCCc1cc(N2CCN(Cc3cc(F)ccc3OC)CC2)n2c3ccccc3nc2c1C#N ZINC000019809133 556380326 /nfs/dbraw/zinc/38/03/26/556380326.db2.gz GIHVFYFYEBATHL-UHFFFAOYSA-N 0 0 457.553 4.782 50 30 JJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019827890 556397358 /nfs/dbraw/zinc/39/73/58/556397358.db2.gz YLDPDCFBXYNMIC-SANMLTNESA-N 0 0 474.601 4.979 50 30 JJEARN CC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[NH+]1CCN(c2cc(C)c3ccccc3n2)CC1 ZINC000031807307 556405180 /nfs/dbraw/zinc/40/51/80/556405180.db2.gz YSRZOCOVWFNKJA-VWLOTQADSA-N 0 0 457.534 4.580 50 30 JJEARN COc1ccc(-n2c(=O)c3c4c(sc3nc2N/N=C\c2ccc(F)cc2)COC(C)(C)C4)cc1 ZINC000031829610 556408537 /nfs/dbraw/zinc/40/85/37/556408537.db2.gz SVWVJVIFOLYQEY-WKIKZPBSSA-N 0 0 478.549 4.892 50 30 JJEARN CNc1nc(N=NCc2ccc(OC)c(Br)c2)nc(Nc2cccc(C(F)(F)F)c2)n1 ZINC000032123417 556426188 /nfs/dbraw/zinc/42/61/88/556426188.db2.gz IQNNDNUUFVDCOJ-MRUKODCESA-N 0 0 496.291 4.893 50 30 JJEARN Cc1nc2c3ccccc3nc(SCC(=O)[C@@H](C#N)c3nc(-c4ccccc4)cs3)n2n1 ZINC000032777268 556492347 /nfs/dbraw/zinc/49/23/47/556492347.db2.gz ALHUGWIWSSTOFZ-QGZVFWFLSA-N 0 0 456.556 4.678 50 30 JJEARN CCN(C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O)[C@@H](C)c1ccc(C#N)cc1 ZINC000032800886 556496693 /nfs/dbraw/zinc/49/66/93/556496693.db2.gz BXOUIGWKEFXSRH-INIZCTEOSA-N 0 0 454.452 4.655 50 30 JJEARN CC(C)(C)OC(=O)N1CCC[C@@H](CSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)C1 ZINC000032936568 556551514 /nfs/dbraw/zinc/55/15/14/556551514.db2.gz ZRJWMBJGEHJGMQ-LJQANCHMSA-N 0 0 476.602 4.997 50 30 JJEARN COc1cc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(F)cc2)cc(OC)c1OC ZINC000032943119 556553657 /nfs/dbraw/zinc/55/36/57/556553657.db2.gz KDKWYGXJGMMEOE-UHFFFAOYSA-N 0 0 490.535 4.773 50 30 JJEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1cccc(Br)c1)c1cccnc1 ZINC000032943499 556555406 /nfs/dbraw/zinc/55/54/06/556555406.db2.gz OKGGDPWNRDBEGN-UHFFFAOYSA-N 0 0 462.351 4.766 50 30 JJEARN CCc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3ccc(F)cc3S2(=O)=O)cc1 ZINC000032950865 556566409 /nfs/dbraw/zinc/56/64/09/556566409.db2.gz LHKVJXKVYVDKAK-UHFFFAOYSA-N 0 0 465.502 4.809 50 30 JJEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1 ZINC000008682484 562951443 /nfs/dbraw/zinc/95/14/43/562951443.db2.gz CCPNBNPNOBGXFV-COENJHERSA-N 0 0 485.656 4.673 50 30 JJEARN CN(C)c1ccc(/C=N/Nc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)cc1 ZINC000008431513 569589471 /nfs/dbraw/zinc/58/94/71/569589471.db2.gz ZQCXLTOQQVLUSN-JVWAILMASA-N 0 0 457.603 4.897 50 30 JJEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCC=C)c(C)c1 ZINC000008433271 569589562 /nfs/dbraw/zinc/58/95/62/569589562.db2.gz LRZCEUKBFHTTQE-AREMUKBSSA-N 0 0 484.556 4.770 50 30 JJEARN C=CCn1c(CN(C)Cc2cc3c(cc2Cl)OCO3)nnc1SCc1cccc(F)c1 ZINC000055154058 569591135 /nfs/dbraw/zinc/59/11/35/569591135.db2.gz JGMGZJIYOLASGR-UHFFFAOYSA-N 0 0 460.962 4.910 50 30 JJEARN O=C(Oc1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1)c1ccccc1 ZINC000008694746 569593336 /nfs/dbraw/zinc/59/33/36/569593336.db2.gz PWENEKREFAMXLY-VFCFBJKWSA-N 0 0 485.592 4.517 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cc(Cl)ccc2C)c1C ZINC000032971569 569603830 /nfs/dbraw/zinc/60/38/30/569603830.db2.gz LIIVXRZRZRUKFM-UHFFFAOYSA-N 0 0 467.017 4.946 50 30 JJEARN CCOc1ccc(NC(=NC(=O)c2cccc(Cl)c2)NCc2c(C)nn(CC)c2C)cc1 ZINC000032971674 569603939 /nfs/dbraw/zinc/60/39/39/569603939.db2.gz YPYXZCHLZGUWBU-UHFFFAOYSA-N 0 0 453.974 4.970 50 30 JJEARN CCOc1ccccc1NC(=NC(=O)c1cccc(Cl)c1)NCc1c(C)nn(CC)c1C ZINC000032971675 569603961 /nfs/dbraw/zinc/60/39/61/569603961.db2.gz CYFXDPFYGVWIKM-UHFFFAOYSA-N 0 0 453.974 4.970 50 30 JJEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(C)c(F)c2)NCc2c(C)nn(CC)c2C)cc1 ZINC000032972185 569604134 /nfs/dbraw/zinc/60/41/34/569604134.db2.gz VCSYAQIZNPVVCC-UHFFFAOYSA-N 0 0 479.556 4.542 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Br)Nc2ccccc2C)c1C ZINC000032972120 569604175 /nfs/dbraw/zinc/60/41/75/569604175.db2.gz AXQFMLMTXSCISW-UHFFFAOYSA-N 0 0 468.399 4.989 50 30 JJEARN CC(=O)Nc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc(C(C)C)cc2)cc1 ZINC000032972502 569604260 /nfs/dbraw/zinc/60/42/60/569604260.db2.gz ILZGAIHVPWSZJQ-UHFFFAOYSA-N 0 0 460.582 4.517 50 30 JJEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc(C(C)C)cc2)cc1OC ZINC000032972373 569604279 /nfs/dbraw/zinc/60/42/79/569604279.db2.gz QONDDZYNRCAUEX-UHFFFAOYSA-N 0 0 463.582 4.576 50 30 JJEARN CCc1cccc(NC(=NC(=O)c2ccccc2Br)NCc2c(C)nn(C)c2C)c1 ZINC000032972611 569604364 /nfs/dbraw/zinc/60/43/64/569604364.db2.gz UQUGGWWFGZNFRJ-UHFFFAOYSA-N 0 0 468.399 4.760 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccccc2CC)cc1OCC ZINC000032972530 569604386 /nfs/dbraw/zinc/60/43/86/569604386.db2.gz GTUUOWZZBNRKHQ-UHFFFAOYSA-N 0 0 477.609 4.795 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)Nc2cccc(Cl)c2)c(C)n1 ZINC000032972930 569604538 /nfs/dbraw/zinc/60/45/38/569604538.db2.gz NJPDJLNENNFFDH-UHFFFAOYSA-N 0 0 499.999 4.679 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2F)Nc2cc(Cl)ccc2OC)c(C)n1 ZINC000032972833 569604542 /nfs/dbraw/zinc/60/45/42/569604542.db2.gz KDBHUQOUDRVWKU-UHFFFAOYSA-N 0 0 457.937 4.801 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2cc(C)cc(C)c2)c(C)n1 ZINC000032973012 569604666 /nfs/dbraw/zinc/60/46/66/569604666.db2.gz CHLMIRVGTPBCQL-UHFFFAOYSA-N 0 0 460.582 4.575 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cc(OC)cc(OC)c2)c(C)n1 ZINC000032973088 569604680 /nfs/dbraw/zinc/60/46/80/569604680.db2.gz KJAUZAACUXOUTG-UHFFFAOYSA-N 0 0 463.582 4.634 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C#N)cc2)Nc2ccc(Cl)cc2C)c1C ZINC000032973478 569604971 /nfs/dbraw/zinc/60/49/71/569604971.db2.gz UIQMABBXBCSKQQ-UHFFFAOYSA-N 0 0 462.985 4.794 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCCc2c(C)nn(C)c2C)Nc2cccc(Cl)c2)cc1OCC ZINC000032973622 569605039 /nfs/dbraw/zinc/60/50/39/569605039.db2.gz KIMXNBKMBJOCOT-UHFFFAOYSA-N 0 0 498.027 4.928 50 30 JJEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(C)c(F)c1)NCCc1c(C)nn(C)c1C ZINC000032973555 569605068 /nfs/dbraw/zinc/60/50/68/569605068.db2.gz JOVATEHNFOLQLS-UHFFFAOYSA-N 0 0 471.964 4.587 50 30 JJEARN CC(=O)Nc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984240 569607407 /nfs/dbraw/zinc/60/74/07/569607407.db2.gz BCHUSPSBYTZJCJ-UHFFFAOYSA-N 0 0 452.919 4.948 50 30 JJEARN CS(=O)(=O)c1cc(C(=O)Nc2ccccc2COc2ccc(CC#N)cc2)ccc1Cl ZINC000059799167 569607638 /nfs/dbraw/zinc/60/76/38/569607638.db2.gz SVLNBXQQLSAYGR-UHFFFAOYSA-N 0 0 454.935 4.641 50 30 JJEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccc(C)c5)CC4)o3)o2)cc1 ZINC000033011672 569617229 /nfs/dbraw/zinc/61/72/29/569617229.db2.gz CMKVTARNOOXWGN-UHFFFAOYSA-N 0 0 498.539 4.665 50 30 JJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cc(OC)c(OC)c(OC)c2)ccc1O ZINC000033026440 569621323 /nfs/dbraw/zinc/62/13/23/569621323.db2.gz OFMVWKUXRVOWOF-IZHWHUGBSA-N 0 0 492.528 4.681 50 30 JJEARN C=CCN1CCN(C(=O)c2csc(-c3ccc(OCc4ccc(F)c(F)c4)cc3F)n2)CC1 ZINC000034723050 569652537 /nfs/dbraw/zinc/65/25/37/569652537.db2.gz SYGALPWIAQPSDN-UHFFFAOYSA-N 0 0 473.520 4.750 50 30 JJEARN COc1cc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(Cl)cc43)CC2)cc(OC)c1OC ZINC000065034368 569652704 /nfs/dbraw/zinc/65/27/04/569652704.db2.gz QTNAZNNIAUIPTF-UHFFFAOYSA-N 0 0 480.952 4.641 50 30 JJEARN O=C([O-])c1ccc(NC(NCCc2ccccc2)=[NH+]CCOC23CC4CC(CC(C4)C2)C3)cc1 ZINC000065304879 569671460 /nfs/dbraw/zinc/67/14/60/569671460.db2.gz YNCONYWHKUGDRB-UHFFFAOYSA-N 0 0 461.606 4.970 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2nc(N3CCCCC3)sc2c1=O ZINC000065320148 569674520 /nfs/dbraw/zinc/67/45/20/569674520.db2.gz NPFPADYNCPYVST-UHFFFAOYSA-N 0 0 490.054 4.722 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)c1C#N ZINC000035392628 569687135 /nfs/dbraw/zinc/68/71/35/569687135.db2.gz ATYXCMREPGKDCE-LVXARBLLSA-N 0 0 474.630 4.803 50 30 JJEARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068576154 569691374 /nfs/dbraw/zinc/69/13/74/569691374.db2.gz JUSFJAPZTQAOEO-QMMMGPOBSA-N 0 0 450.160 4.568 50 30 JJEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000035446303 569695971 /nfs/dbraw/zinc/69/59/71/569695971.db2.gz ICNDVUYJPRJNBU-UHFFFAOYSA-N 0 0 486.616 4.596 50 30 JJEARN C=C[C@](C)(C[C@@H]1O[C@H](C#N)[C@@]23C(=O)CC[C@@H]2CC[C@@H](C)[C@@]13C)OS(=O)(=O)c1ccc(C)cc1 ZINC000071786314 569698245 /nfs/dbraw/zinc/69/82/45/569698245.db2.gz AZMSCFZMIXAZQB-AKZFMRSJSA-N 0 0 471.619 4.728 50 30 JJEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2nc(SCc3ccc(Cl)cc3)[nH]c(=O)c21 ZINC000086057557 569717458 /nfs/dbraw/zinc/71/74/58/569717458.db2.gz GUKJGNKLTNKNJR-QGZVFWFLSA-N 0 0 453.951 4.755 50 30 JJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000095481567 569724700 /nfs/dbraw/zinc/72/47/00/569724700.db2.gz HKSCNDYSFWTSLI-XMMPIXPASA-N 0 0 473.573 4.858 50 30 JJEARN O=C1C[C@H](SC(=NCCc2ccccc2)Nc2ccc(F)cc2)C(=O)N1c1ccc(F)cc1 ZINC000095531865 569725484 /nfs/dbraw/zinc/72/54/84/569725484.db2.gz OZHHCLZVMNJSDL-QFIPXVFZSA-N 0 0 465.525 4.850 50 30 JJEARN CC(=O)c1ccc(N2C(=O)C[C@@H](SC(=NCCc3ccccc3)Nc3ccc(F)cc3)C2=O)cc1 ZINC000095531863 569725520 /nfs/dbraw/zinc/72/55/20/569725520.db2.gz KWGATSVZTIKQDD-XMMPIXPASA-N 0 0 489.572 4.913 50 30 JJEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2cccc(Cl)c2)c1=O ZINC000095536031 569725648 /nfs/dbraw/zinc/72/56/48/569725648.db2.gz GSJOFKKHTNAIOK-UHFFFAOYSA-N 0 0 461.736 4.543 50 30 JJEARN COc1ccc(-n2nc(-c3c(C)nc4c(OCc5ccc(C#N)cc5)cccn4c3=O)cc2C)cc1 ZINC000035911329 569726524 /nfs/dbraw/zinc/72/65/24/569726524.db2.gz BGAZREDIRVCBHM-UHFFFAOYSA-N 0 0 477.524 4.623 50 30 JJEARN C=CC(=O)OC[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000095681747 569728580 /nfs/dbraw/zinc/72/85/80/569728580.db2.gz LEAPLXCRUNAADY-YFKPBYRVSA-N 0 0 498.182 4.841 50 30 JJEARN Cc1cc(-c2c(C)nc3c(OCc4cccc(C#N)c4)cccn3c2=O)nn1-c1cc(F)ccc1F ZINC000035911496 569726767 /nfs/dbraw/zinc/72/67/67/569726767.db2.gz OXJMEMSZLNLIRZ-UHFFFAOYSA-N 0 0 483.478 4.893 50 30 JJEARN COc1ccc(-n2c(SCc3ccc(C#N)cc3)nc3c(cc(OC)c(OC)c3OC)c2=O)cc1 ZINC000035924779 569728311 /nfs/dbraw/zinc/72/83/11/569728311.db2.gz IXUYYJLSVYQONB-UHFFFAOYSA-N 0 0 489.553 4.584 50 30 JJEARN OC[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000095707982 569728679 /nfs/dbraw/zinc/72/86/79/569728679.db2.gz URIUSGOUQUQAMG-VVJJHMBFSA-N 0 0 482.086 4.851 50 30 JJEARN CCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(CC)cc2)n(C)c1=O ZINC000096019537 569731884 /nfs/dbraw/zinc/73/18/84/569731884.db2.gz GGJSTVUOEOLCSD-LJQANCHMSA-N 0 0 451.615 4.607 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2OC)cc1Cl ZINC000096101640 569732698 /nfs/dbraw/zinc/73/26/98/569732698.db2.gz TUKUFCPBAVXAMR-QHCPKHFHSA-N 0 0 495.963 4.612 50 30 JJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3nc4ccccc4s3)n2)cc1OC ZINC000096582102 569741944 /nfs/dbraw/zinc/74/19/44/569741944.db2.gz MQWPLFWKSHMBLE-UHFFFAOYSA-N 0 0 462.556 4.978 50 30 JJEARN COc1cc([C@@H]2[C@@H](C(=O)OC(C)(C)C)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc(OC)c1OC ZINC000096594010 569742274 /nfs/dbraw/zinc/74/22/74/569742274.db2.gz SVYQXHKBINPSNA-GIFXNVAJSA-N 0 0 487.556 4.581 50 30 JJEARN Cc1cc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(C)n1-c1cccnc1 ZINC000096803906 569743198 /nfs/dbraw/zinc/74/31/98/569743198.db2.gz KZFVKMBXBZZKIV-DOGKOTLKSA-N 0 0 473.602 4.560 50 30 JJEARN CCN1C(=O)/C(=C/c2cc(OC)c(O)cc2Br)S/C1=N/c1ccc(OC)cc1 ZINC000097466954 569745254 /nfs/dbraw/zinc/74/52/54/569745254.db2.gz ZQTYVTBNDTWCHB-RGCUZMLDSA-N 0 0 463.353 4.796 50 30 JJEARN CCOc1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)c([N+](=O)[O-])c1 ZINC000097944153 569746665 /nfs/dbraw/zinc/74/66/65/569746665.db2.gz MJJPUJKEMHNDHH-ZDUSSCGKSA-N 0 0 456.217 4.776 50 30 JJEARN CCOc1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)c([N+](=O)[O-])c1 ZINC000097944152 569746729 /nfs/dbraw/zinc/74/67/29/569746729.db2.gz MJJPUJKEMHNDHH-CYBMUJFWSA-N 0 0 456.217 4.776 50 30 JJEARN CCCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(CC)cc2)n(C)c1=O ZINC000097954130 569747487 /nfs/dbraw/zinc/74/74/87/569747487.db2.gz QZCGPPQWKWQPCE-HXUWFJFHSA-N 0 0 465.642 4.998 50 30 JJEARN CCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCC)cc2)n(C)c1=O ZINC000097954259 569747631 /nfs/dbraw/zinc/74/76/31/569747631.db2.gz BJNDRTFNDMRMAU-UHFFFAOYSA-N 0 0 467.614 4.588 50 30 JJEARN CCCCCCCCNC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)c1ccccc1 ZINC000097997934 569749124 /nfs/dbraw/zinc/74/91/24/569749124.db2.gz IEPUTDDBFFQFDX-XMMPIXPASA-N 0 0 452.595 4.785 50 30 biogenic JJEARN O=C(Nc1cc(/N=C/c2cc(Br)ccc2O)ccc1N1CCOCC1)c1ccccc1 ZINC000098086954 569750533 /nfs/dbraw/zinc/75/05/33/569750533.db2.gz RSPWMIGPKMGSCA-WGOQTCKBSA-N 0 0 480.362 4.994 50 30 JJEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000100134574 569753586 /nfs/dbraw/zinc/75/35/86/569753586.db2.gz FCZUMFGIYJCRLU-KOSHJBKYSA-N 0 0 467.587 4.784 50 30 JJEARN C=CCN1C(=O)C(=CNc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)N(CCCC)C1=O ZINC000100176306 569754801 /nfs/dbraw/zinc/75/48/01/569754801.db2.gz FABLRZZJJJHOHJ-SILNSSARSA-N 0 0 465.937 4.644 50 30 JJEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cccc(C(F)(F)F)c3)S2)c1 ZINC000100248422 569756227 /nfs/dbraw/zinc/75/62/27/569756227.db2.gz XSKUWPQQXALQKQ-LKGQYPBNSA-N 0 0 451.470 4.694 50 30 JJEARN O=C(CSc1nc2ccccc2[nH]1)NC1=CC(=C2C(=O)c3ccccc3C2=O)Nc2ccccc21 ZINC000100430391 569760826 /nfs/dbraw/zinc/76/08/26/569760826.db2.gz SLMPQTCDDPGUTI-UHFFFAOYSA-N 0 0 478.533 4.571 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc(OC)c(OC)c(OC)c2)C1=O ZINC000100716178 569767435 /nfs/dbraw/zinc/76/74/35/569767435.db2.gz QGQMNBDPQUEZGA-PDGQHHTCSA-N 0 0 475.950 4.909 50 30 JJEARN C=CCC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346255 569769424 /nfs/dbraw/zinc/76/94/24/569769424.db2.gz HXEGARIXVFXBON-HSZRJFAPSA-N 0 0 453.558 4.888 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036346361 569769719 /nfs/dbraw/zinc/76/97/19/569769719.db2.gz PWNOWYGKZDZVNX-QHCPKHFHSA-N 0 0 451.542 4.640 50 30 JJEARN COc1ccc(N=C2C=C(NS(=O)(=O)c3cc(C)c(C)cc3C)c3ccccc3C2=O)cc1 ZINC000100822204 569771387 /nfs/dbraw/zinc/77/13/87/569771387.db2.gz IHSPBHJORXGOQB-NFFVHWSESA-N 0 0 460.555 4.991 50 30 JJEARN O=C1c2ccccc2C(NS(=O)(=O)c2cccs2)=CC1=Nc1ccc(Br)cc1 ZINC000100822401 569771565 /nfs/dbraw/zinc/77/15/65/569771565.db2.gz RYHSIVUCWAGIQM-QJOMJCCJSA-N 0 0 473.373 4.881 50 30 JJEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1cccc2ccccc21 ZINC000100914895 569775657 /nfs/dbraw/zinc/77/56/57/569775657.db2.gz GXIZBLKOFGGQGM-CAOCKLPOSA-N 0 0 480.520 4.837 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)c1C#N ZINC000036441066 569775860 /nfs/dbraw/zinc/77/58/60/569775860.db2.gz PCYHSKLMYFGFPT-MHECFPHRSA-N 0 0 480.659 4.865 50 30 JJEARN O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1 ZINC000100946551 569777415 /nfs/dbraw/zinc/77/74/15/569777415.db2.gz SOZCRPSVLBSTBY-YRUIYKTESA-N 0 0 495.507 4.854 50 30 JJEARN Cc1sc(NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn32)c(C#N)c1-c1ccccc1 ZINC000036619282 569778544 /nfs/dbraw/zinc/77/85/44/569778544.db2.gz RRNXWNSGUIZGIA-UHFFFAOYSA-N 0 0 481.497 4.860 50 30 JJEARN C[C@@H](Nc1oc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)nc1C#N)c1ccccc1 ZINC000036627824 569778935 /nfs/dbraw/zinc/77/89/35/569778935.db2.gz CRHIFUIYYVHTED-GOSISDBHSA-N 0 0 450.564 4.807 50 30 JJEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC3CCCCC3)o2)cc1 ZINC000036628112 569779082 /nfs/dbraw/zinc/77/90/82/569779082.db2.gz MCUIQMHPEMHNNN-UHFFFAOYSA-N 0 0 450.564 4.779 50 30 JJEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000101069984 569781061 /nfs/dbraw/zinc/78/10/61/569781061.db2.gz ZDNZZTFOGKENAG-SELCWUDQSA-N 0 0 455.333 4.528 50 30 JJEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1 ZINC000101101301 569782821 /nfs/dbraw/zinc/78/28/21/569782821.db2.gz ZZBDNECEBJEITQ-GHNGSUTGSA-N 0 0 455.333 4.528 50 30 JJEARN Cc1ccc(S(=O)(=O)OC[C@H]2C=C[C@H](COS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1 ZINC000101143868 569784437 /nfs/dbraw/zinc/78/44/37/569784437.db2.gz DJCYVHCIMQCMFP-FGZHOGPDSA-N 0 0 498.622 4.851 50 30 JJEARN Cc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(N(C)C)cc2)C3)o1 ZINC000101181246 569786243 /nfs/dbraw/zinc/78/62/43/569786243.db2.gz IHZRHGIGGBPRHO-IKSSWHGMSA-N 0 0 490.600 4.738 50 30 JJEARN Cc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(N(C)C)cc2)C3)o1 ZINC000101181250 569786333 /nfs/dbraw/zinc/78/63/33/569786333.db2.gz IHZRHGIGGBPRHO-WOIMOHSLSA-N 0 0 490.600 4.738 50 30 JJEARN C=CCN1C(=O)/C(=C2\Sc3ccccc3N2CC)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000101219200 569787296 /nfs/dbraw/zinc/78/72/96/569787296.db2.gz ISGZDIATQBBRIS-LNZAWAQUSA-N 0 0 471.629 4.602 50 30 JJEARN CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000101247225 569788071 /nfs/dbraw/zinc/78/80/71/569788071.db2.gz CZXINPNTHRBICH-VJGNERBWSA-N 0 0 497.551 4.797 50 30 JJEARN CCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1cc(Cl)ccc1OC(F)F ZINC000101285751 569789192 /nfs/dbraw/zinc/78/91/92/569789192.db2.gz KIMCCAYFCGZKMU-QGZVFWFLSA-N 0 0 455.893 4.730 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000101287651 569789435 /nfs/dbraw/zinc/78/94/35/569789435.db2.gz ZSGWHQORAKYAKY-SBXHHDGASA-N 0 0 456.498 4.671 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000101313844 569792304 /nfs/dbraw/zinc/79/23/04/569792304.db2.gz XDGYQKDNUYRBLO-XCSSDTEYSA-N 0 0 482.536 4.592 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101313852 569792355 /nfs/dbraw/zinc/79/23/55/569792355.db2.gz KOZYQQOWBXXRPZ-BFLOGMOSSA-N 0 0 482.536 4.592 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000101313879 569792372 /nfs/dbraw/zinc/79/23/72/569792372.db2.gz UEGQSIXLDDPADS-UUALVTFQSA-N 0 0 497.547 4.687 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@H](C)CC)N2[C@@H]1c1ccc(C)cc1C ZINC000101384878 569795494 /nfs/dbraw/zinc/79/54/94/569795494.db2.gz JZXSWNFFCQLROG-UZUQRXQVSA-N 0 0 453.608 4.912 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc(F)cc3)N2[C@H]1c1ccccc1 ZINC000101389676 569795815 /nfs/dbraw/zinc/79/58/15/569795815.db2.gz JKJXVXQMTHFTJG-DEOSSOPVSA-N 0 0 477.561 4.836 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2[C@H]1c1ccccc1 ZINC000101389463 569795867 /nfs/dbraw/zinc/79/58/67/569795867.db2.gz QCVMJHBEZBSNCT-DEOSSOPVSA-N 0 0 459.571 4.697 50 30 JJEARN N#Cc1c(=N)n2c(cc1-c1ccc(Br)c([N+](=O)[O-])c1)-c1cc3c(cc1CC2)OCCCO3 ZINC000101392653 569796170 /nfs/dbraw/zinc/79/61/70/569796170.db2.gz GYFBABZLDPSLMS-UHFFFAOYSA-N 0 0 493.317 4.561 50 30 JJEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)C(C)(C)C)CC2 ZINC000037604109 569798344 /nfs/dbraw/zinc/79/83/44/569798344.db2.gz CPDOKCNKVYLQKL-BJKOFHAPSA-N 0 0 452.570 4.806 50 30 JJEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2cccc(F)c2)N(C(=O)C2CC2)CC3)o1 ZINC000037608569 569799143 /nfs/dbraw/zinc/79/91/43/569799143.db2.gz YZODQZSOLWHGEZ-AREMUKBSSA-N 0 0 474.532 4.798 50 30 JJEARN C=CCNC(=O)c1coc(COc2ccc3c(c2)[C@@H](c2cccc(F)c2)N(C(=O)C(C)(C)C)CC3)n1 ZINC000037608541 569799229 /nfs/dbraw/zinc/79/92/29/569799229.db2.gz PNFDEQZSSFHWNR-RUZDIDTESA-N 0 0 491.563 4.829 50 30 JJEARN CCOCCN1C(=O)/C(=C\c2cn(CC(=O)OCC)c3ccccc23)S/C1=N/c1ccccc1 ZINC000101645985 569802338 /nfs/dbraw/zinc/80/23/38/569802338.db2.gz KKTTVECDGQWYSX-NEWZVLFWSA-N 0 0 477.586 4.845 50 30 JJEARN N#Cc1ccccc1NC(=O)CSc1nccn1-c1ccc(C(=O)NCc2ccccc2F)cc1 ZINC000038654002 569805849 /nfs/dbraw/zinc/80/58/49/569805849.db2.gz STIBUFHWXQVISS-UHFFFAOYSA-N 0 0 485.544 4.544 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1OC(C)C ZINC000101917009 569807821 /nfs/dbraw/zinc/80/78/21/569807821.db2.gz KDLZEBWBENHNAW-CFJRQAHESA-N 0 0 481.589 4.573 50 30 JJEARN Cn1c(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)nc2ccccc21 ZINC000102055129 569809195 /nfs/dbraw/zinc/80/91/95/569809195.db2.gz IVPKNLASMIHFQI-JTQLQIEISA-N 0 0 459.215 4.547 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2[C@@H]1c1ccccc1Cl ZINC000102257887 569811552 /nfs/dbraw/zinc/81/15/52/569811552.db2.gz JAFDJHKUCQWBOK-OAQYLSRUSA-N 0 0 457.983 4.657 50 30 JJEARN O=C(Nc1ccccc1)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1 ZINC000102652341 569815140 /nfs/dbraw/zinc/81/51/40/569815140.db2.gz OSCLIWCDRQTTCA-AOKXBXCXSA-N 0 0 477.517 4.715 50 30 JJEARN C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)Nc2cccc(C#N)c2)CC1 ZINC000040151622 569819952 /nfs/dbraw/zinc/81/99/52/569819952.db2.gz IQEHZZUCPPBSBM-HNNXBMFYSA-N 0 0 470.455 4.551 50 30 JJEARN N#Cc1ccc(CN(CC(=O)Nc2ccccc2I)Cc2cccc(F)c2)cc1 ZINC000040158292 569821946 /nfs/dbraw/zinc/82/19/46/569821946.db2.gz NAUZXICOPMGKQM-UHFFFAOYSA-N 0 0 499.327 4.943 50 30 JJEARN CCc1cccc(CC)c1NC(=S)N/N=C1/c2ccccc2N(CN2CCCCCC2)C1=O ZINC000102784849 569823953 /nfs/dbraw/zinc/82/39/53/569823953.db2.gz FZMMQIYUWODTHE-COOPMVRXSA-N 0 0 463.651 4.682 50 30 JJEARN CCc1cccc(CC)c1NC(=S)N/N=C1/c2ccccc2N(CN2CCC(C)CC2)C1=O ZINC000102784856 569823963 /nfs/dbraw/zinc/82/39/63/569823963.db2.gz YKKKRTDIUXKHHF-COOPMVRXSA-N 0 0 463.651 4.538 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102863887 569825422 /nfs/dbraw/zinc/82/54/22/569825422.db2.gz PQNZZJKRFSEQAD-NHFXJNLRSA-N 0 0 468.506 4.630 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000102928986 569827413 /nfs/dbraw/zinc/82/74/13/569827413.db2.gz LOEQCZJGVRRKNC-HOGKFDNTSA-N 0 0 493.357 4.783 50 30 JJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102933304 569828976 /nfs/dbraw/zinc/82/89/76/569828976.db2.gz UFPZKZASTGQZFL-SBXHHDGASA-N 0 0 473.573 4.701 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(F)cc2)cc1C ZINC000103143792 569833381 /nfs/dbraw/zinc/83/33/81/569833381.db2.gz FZGFJJKDWAZRGS-ZHHPLPSFSA-N 0 0 455.526 4.771 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2cccc(OC)c2OC)C1=O ZINC000103404145 569834863 /nfs/dbraw/zinc/83/48/63/569834863.db2.gz CJQGACMLYGITRQ-XMHGGMMESA-N 0 0 455.532 4.646 50 30 JJEARN COc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)cc1 ZINC000103746189 569837668 /nfs/dbraw/zinc/83/76/68/569837668.db2.gz QOKTWKCRRKZGFL-YYADALCUSA-N 0 0 497.370 4.828 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2F)cc1 ZINC000103854605 569838575 /nfs/dbraw/zinc/83/85/75/569838575.db2.gz HHFHRKQWHQCVGU-ZHHPLPSFSA-N 0 0 475.472 4.637 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000103990956 569839755 /nfs/dbraw/zinc/83/97/55/569839755.db2.gz QXNXFKCPYBKJRF-PLWHFILJSA-N 0 0 469.537 4.683 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000104114022 569841015 /nfs/dbraw/zinc/84/10/15/569841015.db2.gz CRNAKXPEWMFMQQ-AYWGPLOBSA-N 0 0 463.917 4.979 50 30 JJEARN O=C([O-])c1cccc(NC(=[NH+]CCc2ccccc2)N2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000046021761 569842375 /nfs/dbraw/zinc/84/23/75/569842375.db2.gz NAARWSPWDZNNFR-UHFFFAOYSA-N 0 0 462.981 4.871 50 30 JJEARN Cc1ccc(C)c(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]Cc3ccc(F)cc3)CC2)c1 ZINC000046022092 569842495 /nfs/dbraw/zinc/84/24/95/569842495.db2.gz LGCIKRQXTNNBFO-UHFFFAOYSA-N 0 0 460.553 4.740 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(-c2ccccc2)cc1 ZINC000195752936 569873653 /nfs/dbraw/zinc/87/36/53/569873653.db2.gz MNEBSHCWBGSCNJ-DQXHVOOISA-N 0 0 473.569 4.918 50 30 JJEARN N#Cc1c(N)nc2sc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(N)c2c1-c1ccco1 ZINC000215736492 569877620 /nfs/dbraw/zinc/87/76/20/569877620.db2.gz ULZSNIWUVPHPOF-UHFFFAOYSA-N 0 0 459.409 4.743 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc1 ZINC000217675789 569880992 /nfs/dbraw/zinc/88/09/92/569880992.db2.gz JOQIYYGSSZJDJD-OLRBPVQESA-N 0 0 466.445 4.859 50 30 JJEARN COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5cccc(C)c5[nH]c3=O)CC(=O)O4)C2=O)cc1 ZINC000218013194 569882419 /nfs/dbraw/zinc/88/24/19/569882419.db2.gz VCDZUPMAMINQTM-QOOAHNBZSA-N 0 0 479.488 4.902 50 30 JJEARN COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5ccccc5[nH]c3=O)CC(=O)O4)C2=O)cc1 ZINC000218093155 569882735 /nfs/dbraw/zinc/88/27/35/569882735.db2.gz GKLLNJBWYYSEND-DOUQRPAJSA-N 0 0 465.461 4.594 50 30 JJEARN Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1ccccc1 ZINC000245238055 570057410 /nfs/dbraw/zinc/05/74/10/570057410.db2.gz DWFDEZFISNNQOH-SMIHKQSGSA-N 0 0 469.566 4.858 50 30 JJEARN C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000245280866 570062071 /nfs/dbraw/zinc/06/20/71/570062071.db2.gz VBYRAIUWCBGBRF-XNMGPUDCSA-N 0 0 491.632 4.826 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2[C@@H]2CCCC[C@H]2C)cc1 ZINC000252438272 570080504 /nfs/dbraw/zinc/08/05/04/570080504.db2.gz PEOLQSXHZXHREB-WSCWJOSJSA-N 0 0 455.628 4.851 50 30 JJEARN CC(=NOCC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(OCc2ccccc2C)cc1 ZINC000252475253 570081568 /nfs/dbraw/zinc/08/15/68/570081568.db2.gz WWPNLUNUEXGBJD-UHFFFAOYSA-N 0 0 473.573 4.790 50 30 JJEARN Cc1ccsc1C=c1sc(=C(C#N)C(=O)c2c(C)[nH]c3ccccc32)n(-c2ccccc2C)c1=O ZINC000252512000 570082674 /nfs/dbraw/zinc/08/26/74/570082674.db2.gz LEKLYCRZQHKPHT-UHFFFAOYSA-N 0 0 495.629 4.753 50 30 JJEARN CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(OCC)cc3)N(CC)C2=O)cc1OC ZINC000252589178 570083811 /nfs/dbraw/zinc/08/38/11/570083811.db2.gz AHYUYEPEBORGFJ-XKEFNESHSA-N 0 0 484.574 4.660 50 30 JJEARN C=CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C(=O)OC)cc3)N(C)C2=O)cc1OC ZINC000252602196 570085147 /nfs/dbraw/zinc/08/51/47/570085147.db2.gz FGGBMKOFNFAJGZ-GKJKXNJGSA-N 0 0 472.950 4.934 50 30 JJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(OC)c(Cl)cc2OC)SC1=Nc1ccccc1 ZINC000252601275 570085183 /nfs/dbraw/zinc/08/51/83/570085183.db2.gz DYZSHWCXFBJPGS-IBGZPJMESA-N 0 0 459.955 4.504 50 30 JJEARN CCOc1ccc(N=C2S/C(=C\c3ccc(OCC(=O)OC)c(OCC)c3)C(=O)N2CC)cc1 ZINC000252604103 570085323 /nfs/dbraw/zinc/08/53/23/570085323.db2.gz FWKFYJFJXJIQMU-JXJWTFEASA-N 0 0 484.574 4.660 50 30 JJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)SC1=Nc1ccc(C(C)=O)cc1 ZINC000252605133 570085445 /nfs/dbraw/zinc/08/54/45/570085445.db2.gz GGHSYUGWVABHMQ-FQEVSTJZSA-N 0 0 455.967 4.997 50 30 JJEARN CCCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)c(OC)c2)SC1=Nc1ccccc1 ZINC000252606032 570085480 /nfs/dbraw/zinc/08/54/80/570085480.db2.gz GOUXKWPTANHHMM-QGJBXVFPSA-N 0 0 454.548 4.651 50 30 JJEARN CCOc1cc(N(CC)CC)ccc1/C=C1/SC(=Nc2ccc(C(=O)OC)cc2)N(C)C1=O ZINC000252610531 570086011 /nfs/dbraw/zinc/08/60/11/570086011.db2.gz ICCFFOKTHRNFLK-XKEFNESHSA-N 0 0 467.591 4.952 50 30 JJEARN CCN1C(=O)C[C@H](C(=O)Nc2cccc(OC)c2)SC1=Nc1cc(Cl)cc(Cl)c1 ZINC000252612703 570086255 /nfs/dbraw/zinc/08/62/55/570086255.db2.gz IUUHDISQDQLGGH-QGZVFWFLSA-N 0 0 452.363 4.982 50 30 JJEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)SC1=Nc1ccc(OC)cc1 ZINC000252620116 570087023 /nfs/dbraw/zinc/08/70/23/570087023.db2.gz LXPBPZBURXOIFU-MRXNPFEDSA-N 0 0 452.363 4.982 50 30 JJEARN CC(C)c1ccc(C=NN=C2NC(=O)/C(=C\c3cc4c(cc3Br)OCO4)S2)cc1 ZINC000252620180 570087155 /nfs/dbraw/zinc/08/71/55/570087155.db2.gz LYYOUTPQNIRRCE-JRQFNRGQSA-N 0 0 472.364 4.895 50 30 JJEARN CC(C)c1ccc(C=NN=C2NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)S2)cc1 ZINC000252620181 570087170 /nfs/dbraw/zinc/08/71/70/570087170.db2.gz LYYOUTPQNIRRCE-YLZFFKGHSA-N 0 0 472.364 4.895 50 30 JJEARN CCN1C(=O)/C(=C2\Sc3ccc(OC)cc3N2C)SC1=Nc1ccc(N2CCOCC2)cc1 ZINC000252620998 570087289 /nfs/dbraw/zinc/08/72/89/570087289.db2.gz MQLSEJPYPJOHGG-CSFSZXLXSA-N 0 0 482.631 4.526 50 30 JJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2Br)SC1=Nc1ccc(OCC)cc1 ZINC000252621440 570087423 /nfs/dbraw/zinc/08/74/23/570087423.db2.gz MYRBQUWCXSJANO-IBGZPJMESA-N 0 0 488.407 4.994 50 30 JJEARN C#CCOc1ccc2ccccc2c1/C=C1/SC(=Nc2ccc(C(=O)OC)cc2)N(C)C1=O ZINC000252626164 570088408 /nfs/dbraw/zinc/08/84/08/570088408.db2.gz QXUABWONEVRRSL-GQUXDKRHSA-N 0 0 456.523 4.872 50 30 JJEARN COc1cc([C@@H]2[C@@H](C(=O)OC(C)(C)C)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc(OC)c1OC ZINC000252628702 570088880 /nfs/dbraw/zinc/08/88/80/570088880.db2.gz SVYQXHKBINPSNA-CUYJMHBOSA-N 0 0 487.556 4.581 50 30 JJEARN CC(=NNS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2cccc(F)c2)cc1 ZINC000252635695 570089870 /nfs/dbraw/zinc/08/98/70/570089870.db2.gz WZMSVQOUUXEEIV-UHFFFAOYSA-N 0 0 490.354 4.543 50 30 JJEARN COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc(OC)c(OC)c1OC)C3=O ZINC000253406727 570097280 /nfs/dbraw/zinc/09/72/80/570097280.db2.gz JDZNIBBPIKFGIO-SYERDGIWSA-N 0 0 489.480 4.524 50 30 JJEARN COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1cn(C)c2ccccc12)C3=O ZINC000253413303 570098237 /nfs/dbraw/zinc/09/82/37/570098237.db2.gz UKRGTTNCQLYCTO-JJUBJSHISA-N 0 0 452.466 4.990 50 30 JJEARN CCOC(=O)[C@@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(OC(C)=O)cc2)[C@H]1c1ccco1 ZINC000253487014 570099691 /nfs/dbraw/zinc/09/96/91/570099691.db2.gz CTCYTGUEYIQDTL-AQWTWLKTSA-N 0 0 496.519 4.529 50 30 JJEARN COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000253499926 570101180 /nfs/dbraw/zinc/10/11/80/570101180.db2.gz RQSJGCMQZQAWHV-WMNKAALVSA-N 0 0 498.664 4.691 50 30 JJEARN C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=NOCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000253533578 570103319 /nfs/dbraw/zinc/10/33/19/570103319.db2.gz NTIQDVXBXGAVJL-UPRLNUCLSA-N 0 0 480.649 4.747 50 30 JJEARN COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4ccc5c(c43)OC(=Cc3ccco3)C5=O)cc2c1 ZINC000253623936 570105322 /nfs/dbraw/zinc/10/53/22/570105322.db2.gz UJJQOIRGDGVZFZ-QREGZJMFSA-N 0 0 455.422 4.599 50 30 JJEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccc(OC)c(OC)c2)CC(=O)O3)C1=O ZINC000263585268 570170967 /nfs/dbraw/zinc/17/09/67/570170967.db2.gz GXSGXFDLHAOQAT-QRAWFLTRSA-N 0 0 458.466 4.770 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc(OC)c(OC)cc3OC)CC(=O)O4)C2=O)cc1 ZINC000263585438 570171077 /nfs/dbraw/zinc/17/10/77/570171077.db2.gz INGGWUPZFNEDJH-MRKHCSQQSA-N 0 0 488.492 4.778 50 30 JJEARN COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cc(OC)c(OC)cc2OC)C4=O)cc1 ZINC000263585914 570171516 /nfs/dbraw/zinc/17/15/16/570171516.db2.gz NUVFVGKJFZEAQZ-HRGKPLJHSA-N 0 0 488.492 4.778 50 30 JJEARN COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccccc23)C4=O)cc(OC)c1O ZINC000263586209 570171627 /nfs/dbraw/zinc/17/16/27/570171627.db2.gz RHCFURUEDKRJBI-BTMMFNIDSA-N 0 0 497.503 4.958 50 30 JJEARN COC(=O)c1ccc(C=C2Oc3c(ccc4c3[C@@H](c3cc5ccccc5[nH]c3=O)CC(=O)O4)C2=O)cc1 ZINC000263586715 570171827 /nfs/dbraw/zinc/17/18/27/570171827.db2.gz XDKVQOSDNXXUIN-PAEMTNLTSA-N 0 0 493.471 4.784 50 30 JJEARN COc1ccc(NC(=O)[C@H](OC(=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C(C)C)cc1 ZINC000328592502 570178977 /nfs/dbraw/zinc/17/89/77/570178977.db2.gz ZTAVVEXNVGBJIJ-BJKOFHAPSA-N 0 0 460.530 4.948 50 30 JJEARN COc1ccccc1-n1c(N)c(-c2nc3ccccc3n2Cc2ccccc2)c2nc(C#N)c(C#N)nc21 ZINC000000943958 193988314 /nfs/dbraw/zinc/98/83/14/193988314.db2.gz UEKJWMDNJITWMO-UHFFFAOYSA-N 0 0 496.534 4.820 50 30 JJEARN N#Cc1c2c(sc1NC(=O)c1cc3nc(-c4ccc5c(c4)OCO5)cc(C(F)(F)F)n3n1)CCC2 ZINC000001070979 194016110 /nfs/dbraw/zinc/01/61/10/194016110.db2.gz WAVZDSFKXVZEFK-UHFFFAOYSA-N 0 0 497.458 4.818 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc(OC)c(O)c(OC)c2)C1=O ZINC000001162318 194055650 /nfs/dbraw/zinc/05/56/50/194055650.db2.gz BTDGZQKCRUUKFV-GZTJUZNOSA-N 0 0 461.923 4.606 50 30 JJEARN Cc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNC(=O)CSc1nc(C)cc(C)c1C#N ZINC000001425192 194118876 /nfs/dbraw/zinc/11/88/76/194118876.db2.gz GIJKGCOHSJOQRE-UHFFFAOYSA-N 0 0 478.952 4.979 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)c(OC)c1)N(C(C)=O)c1ccccc1-2 ZINC000002113921 194157132 /nfs/dbraw/zinc/15/71/32/194157132.db2.gz TXDHEZSMGNAMFC-QHCPKHFHSA-N 0 0 464.547 4.668 50 30 JJEARN Cc1ccc(N2C(=O)[C@](NC(=O)c3c(F)cccc3F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002264619 194158765 /nfs/dbraw/zinc/15/87/65/194158765.db2.gz SAVBESAQYCCMMI-DEOSSOPVSA-N 0 0 492.444 4.994 50 30 JJEARN C=CCNC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1 ZINC000002279654 194159104 /nfs/dbraw/zinc/15/91/04/194159104.db2.gz KYDINSYCXIVOID-BWAHOGKJSA-N 0 0 493.523 4.521 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccs2)nc1C ZINC000002703954 194164186 /nfs/dbraw/zinc/16/41/86/194164186.db2.gz JMHBZMMWJZBBMU-QGZVFWFLSA-N 0 0 464.524 4.712 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000002757510 194165503 /nfs/dbraw/zinc/16/55/03/194165503.db2.gz VHILJMRCFFHQIX-CLOONOSVSA-N 0 0 481.976 4.900 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002925415 194171381 /nfs/dbraw/zinc/17/13/81/194171381.db2.gz KGOVVIADVLDHKI-IDISGSTGSA-N 0 0 491.584 4.645 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002925420 194171441 /nfs/dbraw/zinc/17/14/41/194171441.db2.gz KGOVVIADVLDHKI-KDYSTLNUSA-N 0 0 491.584 4.645 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc(Cl)c1 ZINC000002993548 194197306 /nfs/dbraw/zinc/19/73/06/194197306.db2.gz PDEQFUYNHAKLNK-IQGLISFBSA-N 0 0 481.976 4.900 50 30 JJEARN COc1ccccc1-n1c(SCC#N)nc2c(sc(=S)n2-c2ccccc2C)c1=O ZINC000003026602 194211438 /nfs/dbraw/zinc/21/14/38/194211438.db2.gz XMTHQUFFBLOIJI-UHFFFAOYSA-N 0 0 452.586 4.900 50 30 JJEARN COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3N2)cc1OC ZINC000003012477 194206133 /nfs/dbraw/zinc/20/61/33/194206133.db2.gz KBLGOEGKIHKVQN-FXAWDEMLSA-N 0 0 471.439 4.685 50 30 JJEARN Cc1c(C(=O)Nc2ccc(C)cc2C)sc2nc(SCc3ccccc3C#N)n(N)c(=O)c12 ZINC000003018529 194208174 /nfs/dbraw/zinc/20/81/74/194208174.db2.gz JZODQASGTWLJQP-UHFFFAOYSA-N 0 0 475.599 4.513 50 30 JJEARN COc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3cccc(Cl)c3)C2=O)c1 ZINC000003041564 194215450 /nfs/dbraw/zinc/21/54/50/194215450.db2.gz HBLCAAVMTJKBIW-QLYXXIJNSA-N 0 0 450.951 4.586 50 30 JJEARN COc1ccc(C=CC(=O)OC2=C(Sc3ccccc3[N+](=O)[O-])C(=O)CCC2)cc1OC ZINC000003205462 194238699 /nfs/dbraw/zinc/23/86/99/194238699.db2.gz WIZBDNRZMVYYJH-ACCUITESSA-N 0 0 455.488 4.925 50 30 JJEARN N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(ccc4ccccc34)s2)cc1 ZINC000003199257 194237876 /nfs/dbraw/zinc/23/78/76/194237876.db2.gz FDJWUQLFGFALCI-UHFFFAOYSA-N 0 0 489.582 4.520 50 30 JJEARN N#Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3 ZINC000003224092 194243595 /nfs/dbraw/zinc/24/35/95/194243595.db2.gz VPXNLDPMYQGBBG-UHFFFAOYSA-N 0 0 486.622 4.988 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CSc1nc3sc4c(c3c(N)n1)CCCC4)CCCC2 ZINC000003280248 194261557 /nfs/dbraw/zinc/26/15/57/194261557.db2.gz KJRJLKSBXOSPFP-UHFFFAOYSA-N 0 0 455.634 4.695 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2CCc2ccccc2)cc1 ZINC000003286806 194265218 /nfs/dbraw/zinc/26/52/18/194265218.db2.gz GZBKQHIBLHDJDA-UHFFFAOYSA-N 0 0 469.570 4.799 50 30 JJEARN CC[C@@H](c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1Cc1ccccc1)N(C)C ZINC000003349116 194295046 /nfs/dbraw/zinc/29/50/46/194295046.db2.gz YRHAWNFFXHIPEM-FQEVSTJZSA-N 0 0 469.014 4.595 50 30 JJEARN COc1ccc(/C=C2/N=C(SCC(=O)Nc3ccccc3C#N)N(c3cccc(OC)c3)C2=O)cc1 ZINC000003340096 194289935 /nfs/dbraw/zinc/28/99/35/194289935.db2.gz PFGPMCYIFUKNQX-ZVHZXABRSA-N 0 0 498.564 4.691 50 30 JJEARN C=CCn1c(C)cc(C(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1C ZINC000003344190 194292109 /nfs/dbraw/zinc/29/21/09/194292109.db2.gz ZKOWMUGCCNGSLH-HSZRJFAPSA-N 0 0 489.597 4.601 50 30 JJEARN COc1ccc(-c2oc(NC(=O)CSc3nnc(N)s3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000003357941 194298641 /nfs/dbraw/zinc/29/86/41/194298641.db2.gz QAUJRPUIYYYZIZ-UHFFFAOYSA-N 0 0 493.570 4.667 50 30 JJEARN N#Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3 ZINC000003362317 194301105 /nfs/dbraw/zinc/30/11/05/194301105.db2.gz UPUJVINXTNXIGB-UHFFFAOYSA-N 0 0 486.622 4.792 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nc2scc(C3CC3)c2c1=O ZINC000003444516 194326727 /nfs/dbraw/zinc/32/67/27/194326727.db2.gz RRKUPDHLJGYYAS-UHFFFAOYSA-N 0 0 456.980 4.777 50 30 JJEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3n2)cc1 ZINC000003651178 194350108 /nfs/dbraw/zinc/35/01/08/194350108.db2.gz WGOOMTFZIPNNQF-STZFKDTASA-N 0 0 461.930 4.844 50 30 JJEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1C ZINC000004009383 194369206 /nfs/dbraw/zinc/36/92/06/194369206.db2.gz UBWMJXNHHSQMBL-SANMLTNESA-N 0 0 486.572 4.992 50 30 JJEARN CCc1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1 ZINC000003766248 194360101 /nfs/dbraw/zinc/36/01/01/194360101.db2.gz LNDZMJIGKCGLNH-UHFFFAOYSA-N 0 0 454.577 4.754 50 30 JJEARN O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(c2c(F)c(F)nc(F)c2F)CC1 ZINC000003770996 194361307 /nfs/dbraw/zinc/36/13/07/194361307.db2.gz BDZXHBKDBDVQQV-UHFFFAOYSA-N 0 0 456.749 4.664 50 30 JJEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1C ZINC000004009382 194369352 /nfs/dbraw/zinc/36/93/52/194369352.db2.gz UBWMJXNHHSQMBL-AREMUKBSSA-N 0 0 486.572 4.992 50 30 JJEARN O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(N2CCOCC2)cc1 ZINC000004003432 194368597 /nfs/dbraw/zinc/36/85/97/194368597.db2.gz ZKDYQJZLHCEXGX-MLNTVTBVSA-N 0 0 486.597 4.688 50 30 JJEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1 ZINC000004163939 194382017 /nfs/dbraw/zinc/38/20/17/194382017.db2.gz QNZZOZWKTXECKV-RUZDIDTESA-N 0 0 472.545 4.684 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000008413959 194442889 /nfs/dbraw/zinc/44/28/89/194442889.db2.gz JHXAZAQEGNAREI-JOCHJYFZSA-N 0 0 482.378 4.849 50 30 JJEARN Cn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nnc1-c1ccco1 ZINC000009306140 194677436 /nfs/dbraw/zinc/67/74/36/194677436.db2.gz AEPALNIXQMBLCK-ZDUSSCGKSA-N 0 0 455.609 4.890 50 30 JJEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nccn2-c2cc(C)ccc2C)c1C#N ZINC000009607808 194809545 /nfs/dbraw/zinc/80/95/45/194809545.db2.gz SISADQHWBQSHDX-HXUWFJFHSA-N 0 0 463.607 4.689 50 30 JJEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000009605675 194808109 /nfs/dbraw/zinc/80/81/09/194808109.db2.gz VJIQUTKPYOJNMW-QGZVFWFLSA-N 0 0 450.608 4.566 50 30 JJEARN O=C1Nc2ccc(F)cc2C1=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl ZINC000009662309 194858181 /nfs/dbraw/zinc/85/81/81/194858181.db2.gz RMWIFIUKGYEBNI-UHFFFAOYSA-N 0 0 489.872 4.606 50 30 JJEARN C[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1-c1ccc(F)cc1)N(C)C ZINC000009781569 194960287 /nfs/dbraw/zinc/96/02/87/194960287.db2.gz OSQJTJSYFRDCOK-OAHLLOKOSA-N 0 0 498.653 4.962 50 30 JJEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CSc2nnc(-c3cccs3)o2)c1C#N ZINC000009866600 195003980 /nfs/dbraw/zinc/00/39/80/195003980.db2.gz MHHRADAGCADSOJ-UHFFFAOYSA-N 0 0 455.590 4.929 50 30 JJEARN Cc1ccc(C)c(N=C2C=C(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3C2=O)c1 ZINC000012625662 195059644 /nfs/dbraw/zinc/05/96/44/195059644.db2.gz AYXCEAOLQIAYIM-XTCLZLMSSA-N 0 0 461.499 4.582 50 30 JJEARN CCCCNS(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccccc1C#N)n2CCCC ZINC000012624562 195059146 /nfs/dbraw/zinc/05/91/46/195059146.db2.gz ROGRCLZYEXPVNN-UHFFFAOYSA-N 0 0 499.662 4.517 50 30 JJEARN O=[N+]([O-])c1ccc(N=NC(c2ccc3c(c2)OCCO3)c2ccccc2Br)c([N+](=O)[O-])c1 ZINC000012630163 195062257 /nfs/dbraw/zinc/06/22/57/195062257.db2.gz YMLGSFLPTSENKO-FLFQWRMESA-N 0 0 499.277 4.901 50 30 JJEARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2sccc2C#N)o1 ZINC000012635048 195066663 /nfs/dbraw/zinc/06/66/63/195066663.db2.gz LOLUNYGLVRDQOU-CSKARUKUSA-N 0 0 458.499 4.569 50 30 JJEARN C[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000012898375 195176275 /nfs/dbraw/zinc/17/62/75/195176275.db2.gz NBGQKZGITNJLJF-CYBMUJFWSA-N 0 0 493.873 4.628 50 30 JJEARN Cc1ccccc1CN(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000020665194 195198123 /nfs/dbraw/zinc/19/81/23/195198123.db2.gz ACRCEYYTRJCGCG-UHFFFAOYSA-N 0 0 478.492 4.524 50 30 JJEARN N#Cc1c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)sc2c1CCCCC2 ZINC000020806525 195228721 /nfs/dbraw/zinc/22/87/21/195228721.db2.gz YEYYCHSEYGDNTQ-FQEVSTJZSA-N 0 0 451.592 4.826 50 30 JJEARN Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3cnn(Cc4c(F)c(F)c(F)c(F)c4F)c3)sc21 ZINC000095541117 129903589 /nfs/dbraw/zinc/90/35/89/129903589.db2.gz WYQKZRRPGOKXML-UHFFFAOYSA-N 0 0 495.355 4.846 50 30 JJEARN CCOc1c2c(c(CSc3nc(C)cc(COC)c3C#N)c(OCC)c1OCC)C(=O)OC2 ZINC000096336494 130073551 /nfs/dbraw/zinc/07/35/51/130073551.db2.gz NGDCFCIQMSKGGI-UHFFFAOYSA-N 0 0 472.563 4.567 50 30 JJEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N ZINC000096445813 130080772 /nfs/dbraw/zinc/08/07/72/130080772.db2.gz IJKDMTSRSFWZMB-PXLXIMEGSA-N 0 0 461.635 4.929 50 30 JJEARN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102374177 130124089 /nfs/dbraw/zinc/12/40/89/130124089.db2.gz GHSZROCWFZODJL-AYWGPLOBSA-N 0 0 479.964 4.836 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1C ZINC000102436196 130131102 /nfs/dbraw/zinc/13/11/02/130131102.db2.gz AVLGZWVQFMFWHX-NXLSWJSLSA-N 0 0 457.530 4.586 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102492626 130147092 /nfs/dbraw/zinc/14/70/92/130147092.db2.gz IHARPKSRIJMCQR-HOGKFDNTSA-N 0 0 494.569 4.802 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102516389 130169551 /nfs/dbraw/zinc/16/95/51/130169551.db2.gz FSKDYTCBPWHDRV-SBXHHDGASA-N 0 0 459.498 4.729 50 30 JJEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000102525384 130177794 /nfs/dbraw/zinc/17/77/94/130177794.db2.gz SSXNQIBRFNMZNW-MOBKVPTQSA-N 0 0 472.522 4.940 50 30 JJEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000102528566 130181513 /nfs/dbraw/zinc/18/15/13/130181513.db2.gz OAWGGMWGDOZBQK-UUALVTFQSA-N 0 0 491.547 4.986 50 30 JJEARN Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 ZINC000102536098 130190685 /nfs/dbraw/zinc/19/06/85/130190685.db2.gz VNLUSMBDGJOVOD-ONQGDUAMSA-N 0 0 491.547 4.986 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102537326 130192309 /nfs/dbraw/zinc/19/23/09/130192309.db2.gz OYAVOGBXXSGIOR-NXLSWJSLSA-N 0 0 458.514 4.501 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000102558945 130208268 /nfs/dbraw/zinc/20/82/68/130208268.db2.gz WTXSLZRTIULQRL-MRJHHRETSA-N 0 0 453.878 4.572 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC(C)C)c(OC)c1 ZINC000102559486 130208628 /nfs/dbraw/zinc/20/86/28/130208628.db2.gz BIVNNKYGOZFJEW-PPYUERFYSA-N 0 0 450.535 4.713 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000102645838 130229658 /nfs/dbraw/zinc/22/96/58/130229658.db2.gz HRBHLIJLIAYKEB-NGAXIMOQSA-N 0 0 499.563 4.657 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000102708646 130255415 /nfs/dbraw/zinc/25/54/15/130255415.db2.gz BMRSRZKRIBVYID-AYWGPLOBSA-N 0 0 462.502 4.750 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102712280 130258596 /nfs/dbraw/zinc/25/85/96/130258596.db2.gz CDRQXSIRQVDIES-NHFXJNLRSA-N 0 0 464.345 4.769 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102712284 130258652 /nfs/dbraw/zinc/25/86/52/130258652.db2.gz CDRQXSIRQVDIES-YDJIHCHBSA-N 0 0 464.345 4.769 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000102722260 130267523 /nfs/dbraw/zinc/26/75/23/130267523.db2.gz XFHBLXYVCPMKSJ-ZHHPLPSFSA-N 0 0 470.481 4.780 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102799147 130307517 /nfs/dbraw/zinc/30/75/17/130307517.db2.gz OHHUEEYCURYFMC-HOGKFDNTSA-N 0 0 493.537 4.568 50 30 JJEARN COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000102804518 130312319 /nfs/dbraw/zinc/31/23/19/130312319.db2.gz JHJRRKAZWAWOJI-GHNGSUTGSA-N 0 0 482.945 4.826 50 30 JJEARN COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccc(Cl)c2)nc1C ZINC000102804521 130312344 /nfs/dbraw/zinc/31/23/44/130312344.db2.gz JHJRRKAZWAWOJI-SELCWUDQSA-N 0 0 482.945 4.826 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102859789 130329811 /nfs/dbraw/zinc/32/98/11/130329811.db2.gz ZZNXSYLQGAFWFM-NHFXJNLRSA-N 0 0 452.507 4.924 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000102862152 130334106 /nfs/dbraw/zinc/33/41/06/130334106.db2.gz ZNLCJCZCLXFBBP-XVTRYDTASA-N 0 0 485.536 4.649 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000102880895 130357518 /nfs/dbraw/zinc/35/75/18/130357518.db2.gz XZUKYIVGCVHXLV-MOBKVPTQSA-N 0 0 493.903 4.664 50 30 JJEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1 ZINC000102882924 130362092 /nfs/dbraw/zinc/36/20/92/130362092.db2.gz BKCHLSYGGQTVRH-FYPOKDMHSA-N 0 0 479.573 4.647 50 30 JJEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102882794 130362170 /nfs/dbraw/zinc/36/21/70/130362170.db2.gz SSQMDHCJKLABEX-YMMFOPJESA-N 0 0 459.498 4.624 50 30 JJEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1 ZINC000102882920 130362202 /nfs/dbraw/zinc/36/22/02/130362202.db2.gz BKCHLSYGGQTVRH-CRJQIMHWSA-N 0 0 479.573 4.647 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000102887222 130368537 /nfs/dbraw/zinc/36/85/37/130368537.db2.gz ZKLVZEXZUIXKLA-CJJGVWJISA-N 0 0 485.536 4.869 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000102892578 130374821 /nfs/dbraw/zinc/37/48/21/130374821.db2.gz PHNSCRCAEHEXSD-IOUQRVAPSA-N 0 0 484.552 4.816 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000102892586 130374844 /nfs/dbraw/zinc/37/48/44/130374844.db2.gz PHNSCRCAEHEXSD-XCSSDTEYSA-N 0 0 484.552 4.816 50 30 JJEARN CCOC(=O)C(CC(=O)c1ccc(Cl)cc1)=Nc1ccc(I)cc1 ZINC000102926164 130397125 /nfs/dbraw/zinc/39/71/25/130397125.db2.gz ZVKXOQOMRXRGLP-LFIBNONCSA-N 0 0 455.679 4.686 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102926600 130398209 /nfs/dbraw/zinc/39/82/09/130398209.db2.gz RBJYLMTUPGKXCH-HOGKFDNTSA-N 0 0 472.522 4.940 50 30 JJEARN Brc1ccccc1CN=Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 ZINC000006473863 518223939 /nfs/dbraw/zinc/22/39/39/518223939.db2.gz AZJODWJKWZIRCJ-HZHRSRAPSA-N 0 0 452.360 4.814 50 30 JJEARN C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)C1=O ZINC000012342676 518264754 /nfs/dbraw/zinc/26/47/54/518264754.db2.gz WXYNSBXTLQIPAB-LDADJPATSA-N 0 0 475.307 4.540 50 30 JJEARN C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C1=O ZINC000000979812 518264783 /nfs/dbraw/zinc/26/47/83/518264783.db2.gz KPSYNLUPERFXNQ-WQRHYEAKSA-N 0 0 476.323 4.845 50 30 JJEARN C#CCOC[C@@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306379 518305393 /nfs/dbraw/zinc/30/53/93/518305393.db2.gz DOQRPODKQQZTIP-DEOSSOPVSA-N 0 0 485.584 4.794 50 30 JJEARN C#CCOC[C@@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304735 518305511 /nfs/dbraw/zinc/30/55/11/518305511.db2.gz VSOSVSUTBLAPBG-VWLOTQADSA-N 0 0 485.584 4.887 50 30 JJEARN C#CCOC[C@@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307029 518306413 /nfs/dbraw/zinc/30/64/13/518306413.db2.gz FZRSQIZQCYAZID-QHCPKHFHSA-N 0 0 489.547 4.624 50 30 JJEARN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC ZINC000016115407 518318152 /nfs/dbraw/zinc/31/81/52/518318152.db2.gz MASSHPCKZWRRCW-MOSHPQCFSA-N 0 0 484.961 4.734 50 30 JJEARN C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000003770339 518321479 /nfs/dbraw/zinc/32/14/79/518321479.db2.gz KVLAZPAXPQHNKG-CVXGXVHTSA-N 0 0 488.612 4.639 50 30 JJEARN C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OCC)cc3)N(C)C2=O)cc1Cl ZINC000002167675 518322175 /nfs/dbraw/zinc/32/21/75/518322175.db2.gz YYBICDODWLBJKS-QJYUKRAPSA-N 0 0 454.935 4.763 50 30 JJEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(C)cc3s2)cc1OC ZINC000033271509 518329561 /nfs/dbraw/zinc/32/95/61/518329561.db2.gz IUYRBLNDCVLYHD-QGZVFWFLSA-N 0 0 458.543 4.594 50 30 JJEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OCC)cc3s2)cc1 ZINC000033271698 518329919 /nfs/dbraw/zinc/32/99/19/518329919.db2.gz WNBQQMYRVUYJAZ-LJQANCHMSA-N 0 0 458.543 4.675 50 30 JJEARN C/C(=N/NS(=O)(=O)c1ccc(CC(C)C)cc1)c1ccc(NC(=O)c2ccoc2C)cc1 ZINC000020568834 518451830 /nfs/dbraw/zinc/45/18/30/518451830.db2.gz AUFFKYXRGUZCNH-ONUIUJJFSA-N 0 0 453.564 4.741 50 30 JJEARN C/C(=N\OC(=O)c1cccc(Br)c1)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 ZINC000012362700 518470665 /nfs/dbraw/zinc/47/06/65/518470665.db2.gz QWKJCAQZSWHYMR-VMTUJZNWSA-N 0 0 469.335 4.710 50 30 JJEARN C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCN(c4ccccc4OC)CC3)c(C)c2cc1Cl ZINC000009060653 518612010 /nfs/dbraw/zinc/61/20/10/518612010.db2.gz MYRNHCHMAOABTK-UHFFFAOYSA-N 0 0 496.991 4.610 50 30 JJEARN C=C(Cl)CSc1nnc(CNC(=O)/C=C/c2cccc(F)c2)n1-c1ccc(OC)cc1 ZINC000011913650 518652960 /nfs/dbraw/zinc/65/29/60/518652960.db2.gz XWLKFZDFPFRXDO-IZZDOVSWSA-N 0 0 458.946 4.589 50 30 JJEARN C=C1[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@@H]1C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000009404579 518667523 /nfs/dbraw/zinc/66/75/23/518667523.db2.gz NMKQPDLCRHIHFC-VSGBNLITSA-N 0 0 456.630 4.751 50 30 JJEARN C=C1[C@H](C(=O)Nc2cccc(Br)c2)[C@H]1C(=O)Nc1cccc(Br)c1 ZINC000000858486 518668578 /nfs/dbraw/zinc/66/85/78/518668578.db2.gz OUJAPLYUMRYGKX-HOTGVXAUSA-N 0 0 450.130 4.591 50 30 JJEARN C=CCC[C@@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1 ZINC000036207735 518712679 /nfs/dbraw/zinc/71/26/79/518712679.db2.gz NCILMKPMIPDJGC-LJQANCHMSA-N 0 0 485.650 4.844 50 30 JJEARN C=CCC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)Cc1ccco1 ZINC000036309452 518713631 /nfs/dbraw/zinc/71/36/31/518713631.db2.gz CXZBPNSGWJQAAN-GJZUVCINSA-N 0 0 494.657 4.984 50 30 JJEARN C=CCN(C(=O)Cc1csc(-c2cccc(OC)c2OC)n1)c1nc2c(s1)CCCC2 ZINC000009713964 518734865 /nfs/dbraw/zinc/73/48/65/518734865.db2.gz JLAQAAHJUQZYFC-UHFFFAOYSA-N 0 0 455.605 4.924 50 30 JJEARN C=CCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccc(F)cc1)C(=O)Cc1ccccc1 ZINC000033553018 518745291 /nfs/dbraw/zinc/74/52/91/518745291.db2.gz AHOJBKSDMOJWLE-UHFFFAOYSA-N 0 0 450.579 4.982 50 30 JJEARN C=CCN(CC(=O)N(Cc1sccc1C)Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1C ZINC000035808148 518746274 /nfs/dbraw/zinc/74/62/74/518746274.db2.gz RSHFGUGACQTGCV-UHFFFAOYSA-N 0 0 476.598 4.951 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)Cc1ccccc1 ZINC000036120262 518749144 /nfs/dbraw/zinc/74/91/44/518749144.db2.gz UWIWGJXWOWPXIH-VWLOTQADSA-N 0 0 474.626 4.819 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)Cc1ccccc1 ZINC000036121810 518749539 /nfs/dbraw/zinc/74/95/39/518749539.db2.gz MFHZPHNVGKFKMK-DEOSSOPVSA-N 0 0 478.589 4.649 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C(=O)c1cccs1 ZINC000036117502 518750643 /nfs/dbraw/zinc/75/06/43/518750643.db2.gz WTFRGBLDKZHJOG-NRFANRHFSA-N 0 0 482.627 4.651 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C(=O)NC(C)(C)C ZINC000036124076 518753111 /nfs/dbraw/zinc/75/31/11/518753111.db2.gz LOEFQYOUYDEJNG-FQEVSTJZSA-N 0 0 455.624 4.557 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)c1ccccc1 ZINC000036121272 518754412 /nfs/dbraw/zinc/75/44/12/518754412.db2.gz MFHYWADDPMJGFN-HSZRJFAPSA-N 0 0 464.562 4.720 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccccc1)C(=O)c1ccc(OC)cc1 ZINC000036046112 518759541 /nfs/dbraw/zinc/75/95/41/518759541.db2.gz HRUQRLXIZRGQJD-UHFFFAOYSA-N 0 0 466.541 4.815 50 30 JJEARN C=CCN(CC=C)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)[C@H](OC)c1ccccc1 ZINC000011786975 518770878 /nfs/dbraw/zinc/77/08/78/518770878.db2.gz SLVVNPWLDANBIJ-OAQYLSRUSA-N 0 0 465.575 4.583 50 30 JJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2cccc3ccccc23)cc1 ZINC000035681111 518772513 /nfs/dbraw/zinc/77/25/13/518772513.db2.gz XNBWUGGHXKMWMS-ATVHPVEESA-N 0 0 491.638 4.729 50 30 JJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1 ZINC000009404230 518773041 /nfs/dbraw/zinc/77/30/41/518773041.db2.gz ZRLSFMOPYSHPHN-UHFFFAOYSA-N 0 0 484.628 4.829 50 30 JJEARN C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2ccncc2)n1C1CC1 ZINC000009503091 518777430 /nfs/dbraw/zinc/77/74/30/518777430.db2.gz BIYWFBPNPJPTIM-UHFFFAOYSA-N 0 0 490.452 4.806 50 30 JJEARN C=CCN(Cc1cccs1)C(=O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 ZINC000017897713 518790141 /nfs/dbraw/zinc/79/01/41/518790141.db2.gz PPGJKBUXMTXDDX-UHFFFAOYSA-N 0 0 474.055 4.889 50 30 JJEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C#N)c1 ZINC000003295109 518811262 /nfs/dbraw/zinc/81/12/62/518811262.db2.gz HYNMBDXUDUCPJJ-UHFFFAOYSA-N 0 0 451.935 4.845 50 30 JJEARN C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(C#N)cc2)ccc1Cl ZINC000009349343 518811995 /nfs/dbraw/zinc/81/19/95/518811995.db2.gz JWKIAAGCJWFGLO-UHFFFAOYSA-N 0 0 469.925 4.984 50 30 JJEARN C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2nccs2)ccc1Cl ZINC000003495695 518812437 /nfs/dbraw/zinc/81/24/37/518812437.db2.gz OGMQPBJMFXXCTB-UHFFFAOYSA-N 0 0 451.932 4.569 50 30 JJEARN C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N2CCCc3ncccc32)ccc1Cl ZINC000009368445 518812514 /nfs/dbraw/zinc/81/25/14/518812514.db2.gz QALTXGDFFXPTSW-UHFFFAOYSA-N 0 0 485.968 4.848 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1Cl ZINC000009390489 518816826 /nfs/dbraw/zinc/81/68/26/518816826.db2.gz YUDPDFZVMKUJGZ-UHFFFAOYSA-N 0 0 484.961 4.745 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)OCO3)c1 ZINC000003597856 518817734 /nfs/dbraw/zinc/81/77/34/518817734.db2.gz KEJZSBPXOXQELO-UHFFFAOYSA-N 0 0 470.934 4.702 50 30 JJEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C#N)cc2)c1 ZINC000003294334 518820438 /nfs/dbraw/zinc/82/04/38/518820438.db2.gz ZXTBZHWZAUFOBN-UHFFFAOYSA-N 0 0 452.919 4.812 50 30 JJEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2cccc(OC)c2)c1 ZINC000009835131 518820731 /nfs/dbraw/zinc/82/07/31/518820731.db2.gz VBWXFWIVKPFAQH-UHFFFAOYSA-N 0 0 456.951 4.982 50 30 JJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(C)c(Cl)c1 ZINC000018194367 518845731 /nfs/dbraw/zinc/84/57/31/518845731.db2.gz YIBQSZQKUPNFJP-NKWDDMGQSA-N 0 0 458.927 4.703 50 30 JJEARN C=CCN1C2=C(C(=O)N(Cc3ccc(F)cc3)C2)[C@@H](c2cccc(OCc3ccccc3)c2)NC1=O ZINC000035834697 518855899 /nfs/dbraw/zinc/85/58/99/518855899.db2.gz BXIINSQMFOTJAI-HHHXNRCGSA-N 0 0 483.543 4.954 50 30 JJEARN C=CCN1C2=C(C(=O)N(Cc3ccc(F)cc3)C2)[C@H](c2cccc(OCc3ccccc3)c2)NC1=O ZINC000035834694 518855908 /nfs/dbraw/zinc/85/59/08/518855908.db2.gz BXIINSQMFOTJAI-MHZLTWQESA-N 0 0 483.543 4.954 50 30 JJEARN C=CCN1c2cc(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)ccc2OCC(C)(C)C1=O ZINC000009171095 518874664 /nfs/dbraw/zinc/87/46/64/518874664.db2.gz HRWVPYKRURIYCY-UHFFFAOYSA-N 0 0 456.608 4.967 50 30 JJEARN C=CCNC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c5ccccc5[nH]c4[C@@H](c4ccc(C)cc4)N3C2=O)cc1 ZINC000012882009 518936538 /nfs/dbraw/zinc/93/65/38/518936538.db2.gz BWGHTRXGICQAAR-AHKZPQOWSA-N 0 0 490.563 4.875 50 30 biogenic JJEARN C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc(C)cc3)N2C1=O ZINC000002131672 518937274 /nfs/dbraw/zinc/93/72/74/518937274.db2.gz NSTMUSKLTRXALJ-BDYUSTAISA-N 0 0 490.563 4.875 50 30 biogenic JJEARN C=CCNC(=O)c1ccc(Sc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)nc1 ZINC000033138582 518937941 /nfs/dbraw/zinc/93/79/41/518937941.db2.gz RGVFNXMGUFVWIS-UHFFFAOYSA-N 0 0 467.616 4.875 50 30 JJEARN C=CCNC(=S)N/N=C/c1cccc(OC)c1OCCCOc1ccc(C(C)(C)C)cc1 ZINC000015945296 518949365 /nfs/dbraw/zinc/94/93/65/518949365.db2.gz NZTQFNNJBPYAOK-OVVQPSECSA-N 0 0 455.624 4.825 50 30 JJEARN C=CCNc1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)s1 ZINC000011527436 518966466 /nfs/dbraw/zinc/96/64/66/518966466.db2.gz MPFAPUVEMVSZLM-MRXNPFEDSA-N 0 0 459.984 4.852 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000002487028 518969440 /nfs/dbraw/zinc/96/94/40/518969440.db2.gz VBVQNAJIEISOOG-DEOSSOPVSA-N 0 0 478.570 4.654 50 30 JJEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000002055287 518972941 /nfs/dbraw/zinc/97/29/41/518972941.db2.gz PBTINZYBEMVPGI-AREMUKBSSA-N 0 0 459.542 4.971 50 30 JJEARN C=CCOc1ccc(-c2nc3s/c(=C/c4ccc(OCc5ccccc5)cc4)c(=O)n3n2)cc1 ZINC000033168217 519008662 /nfs/dbraw/zinc/00/86/62/519008662.db2.gz MXMHDKKYLCTHPP-JJIBRWJFSA-N 0 0 467.550 4.510 50 30 JJEARN CC(C)(C)c1ccc(C(=O)O/N=C(/Cn2nnc(N3CCCCC3)n2)c2ccc(Cl)cc2)cc1 ZINC000012368392 519021782 /nfs/dbraw/zinc/02/17/82/519021782.db2.gz ZQWUWKRFEOCVDL-IADYIPOJSA-N 0 0 481.000 4.876 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000009436657 519022789 /nfs/dbraw/zinc/02/27/89/519022789.db2.gz FHOJNIVJPPMMFY-RUZDIDTESA-N 0 0 486.524 4.529 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1C ZINC000009994083 519023306 /nfs/dbraw/zinc/02/33/06/519023306.db2.gz HBDNPNIBNHBXMY-XMMPIXPASA-N 0 0 458.489 4.872 50 30 JJEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cc(Br)ccc2O)cc1OC ZINC000009253026 519034358 /nfs/dbraw/zinc/03/43/58/519034358.db2.gz XZZCNNPDZQVGIK-SFHVURJKSA-N 0 0 476.367 4.550 50 30 JJEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cc(Br)ccc2O)cc1OC ZINC000009253030 519034516 /nfs/dbraw/zinc/03/45/16/519034516.db2.gz XZZCNNPDZQVGIK-GOSISDBHSA-N 0 0 476.367 4.550 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000016733268 519047042 /nfs/dbraw/zinc/04/70/42/519047042.db2.gz CZQBTFIHHCLTGE-QFIPXVFZSA-N 0 0 471.937 4.528 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009471295 519048034 /nfs/dbraw/zinc/04/80/34/519048034.db2.gz OERKCMKIVBOGJY-SANMLTNESA-N 0 0 483.520 4.801 50 30 JJEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOCC)cc1OCC ZINC000008869576 519049585 /nfs/dbraw/zinc/04/95/85/519049585.db2.gz QCIMAHQDDFXUIM-DEOSSOPVSA-N 0 0 463.530 4.728 50 30 JJEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009041780 519050428 /nfs/dbraw/zinc/05/04/28/519050428.db2.gz WTVFEBCUBVLXKU-NXLSWJSLSA-N 0 0 497.035 4.782 50 30 JJEARN C=CCOc1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)C4CCOCC4)c3)oc2C)c1 ZINC000012160805 519052826 /nfs/dbraw/zinc/05/28/26/519052826.db2.gz QJDXXXVBNHCVLE-UHFFFAOYSA-N 0 0 475.545 4.510 50 30 JJEARN C=CCOc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)c1 ZINC000064986210 519056991 /nfs/dbraw/zinc/05/69/91/519056991.db2.gz JMQAHSVTOJNINL-XMMPIXPASA-N 0 0 498.988 4.808 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009424079 519059463 /nfs/dbraw/zinc/05/94/63/519059463.db2.gz UNHSMQQKJQVGSO-HFJWLAOPSA-N 0 0 482.536 4.748 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009403611 519060025 /nfs/dbraw/zinc/06/00/25/519060025.db2.gz NXNKWYHKCZYFGX-SSOJOUAXSA-N 0 0 471.509 4.946 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000009350453 519062068 /nfs/dbraw/zinc/06/20/68/519062068.db2.gz CGJVIUKPOVSPJA-DWXRJYCRSA-N 0 0 482.536 4.748 50 30 JJEARN C=CCOc1ccccc1[C@H]1NC(=S)N(c2ccccc2)C(C)=C1C(=O)Nc1cc(C)on1 ZINC000010353199 519074240 /nfs/dbraw/zinc/07/42/40/519074240.db2.gz KYQNRZRYMVOHRV-HSZRJFAPSA-N 0 0 460.559 4.896 50 30 JJEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(=O)nc(SCc1cccc(Cl)c1)n2C ZINC000046017329 519074429 /nfs/dbraw/zinc/07/44/29/519074429.db2.gz SPDYKQNNJGWIHB-GOSISDBHSA-N 0 0 467.978 4.765 50 30 JJEARN C=CCSc1nnc(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)s1 ZINC000009127721 519086699 /nfs/dbraw/zinc/08/66/99/519086699.db2.gz PLMKJIPBKHMBKL-KRWDZBQOSA-N 0 0 458.996 4.970 50 30 JJEARN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1O ZINC000008815768 519123859 /nfs/dbraw/zinc/12/38/59/519123859.db2.gz LZFFRFYXCTWTQO-DEDYPNTBSA-N 0 0 452.532 4.503 50 30 JJEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1ccc3c(c1)OCO3)sc1c2CCCCC1 ZINC000001111325 519155979 /nfs/dbraw/zinc/15/59/79/519155979.db2.gz YTLQMEQNMSRLSF-UHFFFAOYSA-N 0 0 454.573 4.617 50 30 JJEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc1nc(-c2ccccc2)ns1)CCCC3 ZINC000002828894 519159243 /nfs/dbraw/zinc/15/92/43/519159243.db2.gz WPJSNUIXLFFQAC-UHFFFAOYSA-N 0 0 495.655 4.772 50 30 JJEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)Nc1nc2ccc(F)cc2s1 ZINC000008982009 519161272 /nfs/dbraw/zinc/16/12/72/519161272.db2.gz PUNSSSHRLMKSFX-UHFFFAOYSA-N 0 0 460.943 4.716 50 30 JJEARN C=CCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000008738168 519176591 /nfs/dbraw/zinc/17/65/91/519176591.db2.gz ZBVIXQFOXVTYMG-UHFFFAOYSA-N 0 0 460.335 4.795 50 30 JJEARN C=CCn1c(COC)nnc1SCc1ccccc1C(=O)NCc1cccc(C(F)(F)F)c1 ZINC000085409162 519184060 /nfs/dbraw/zinc/18/40/60/519184060.db2.gz HPDIPYRDAGEGDB-UHFFFAOYSA-N 0 0 476.524 4.852 50 30 JJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000033659168 519186015 /nfs/dbraw/zinc/18/60/15/519186015.db2.gz JXWKZPYOABXHNP-UHFFFAOYSA-N 0 0 474.926 4.764 50 30 JJEARN C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nc(C)c(C)s1 ZINC000009302404 519187961 /nfs/dbraw/zinc/18/79/61/519187961.db2.gz ISNZATPQIRWOEW-UHFFFAOYSA-N 0 0 469.636 4.726 50 30 JJEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C ZINC000009500095 519189439 /nfs/dbraw/zinc/18/94/39/519189439.db2.gz GHQLQTGAPPAWLN-UHFFFAOYSA-N 0 0 473.396 4.845 50 30 JJEARN C=CCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000010021311 519199006 /nfs/dbraw/zinc/19/90/06/519199006.db2.gz WHGYLSPXSBJEOS-QGZVFWFLSA-N 0 0 478.643 4.808 50 30 JJEARN C=CCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1[C@@H]1COc2ccccc2O1 ZINC000013128381 519201317 /nfs/dbraw/zinc/20/13/17/519201317.db2.gz IWZVFRFGBZYTAB-DEOSSOPVSA-N 0 0 490.629 4.550 50 30 JJEARN C=CCn1c(SCC(=O)N[C@H](C)c2cc3ccccc3o2)nnc1[C@@H]1COc2ccccc2O1 ZINC000009580286 519208981 /nfs/dbraw/zinc/20/89/81/519208981.db2.gz ZPMQDOLRBRPSRL-ZHRRBRCNSA-N 0 0 476.558 4.692 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2nc(N(CC)CC)sc2c1=O ZINC000065320027 519213891 /nfs/dbraw/zinc/21/38/91/519213891.db2.gz GHNVOKHLDFQFJK-UHFFFAOYSA-N 0 0 471.652 4.739 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000002886847 519214767 /nfs/dbraw/zinc/21/47/67/519214767.db2.gz LLTZFNMGCZAKOT-UHFFFAOYSA-N 0 0 495.582 4.730 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000009260473 519218847 /nfs/dbraw/zinc/21/88/47/519218847.db2.gz CNSBQAINYCFEBG-QHCPKHFHSA-N 0 0 493.633 4.721 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@@H]1COc2ccccc2O1 ZINC000013117387 519221050 /nfs/dbraw/zinc/22/10/50/519221050.db2.gz RMLPLQRGWAZHMS-QFIPXVFZSA-N 0 0 458.543 4.861 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nnc1-c1ccc(Cl)cc1 ZINC000009669457 519226762 /nfs/dbraw/zinc/22/67/62/519226762.db2.gz VJQGZIFJRJQNDK-UHFFFAOYSA-N 0 0 452.927 4.565 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)nc2cc(Cl)ccc2c1=O ZINC000009704586 519227886 /nfs/dbraw/zinc/22/78/86/519227886.db2.gz LOGFOHJIMNEWMU-UHFFFAOYSA-N 0 0 469.781 4.977 50 30 JJEARN C=CCn1c(SCc2nnc(SCc3ccc(F)cc3)n2C)nnc1-c1ccccc1 ZINC000001033661 519248319 /nfs/dbraw/zinc/24/83/19/519248319.db2.gz SUAYAIMFDCXZTR-UHFFFAOYSA-N 0 0 452.584 4.983 50 30 JJEARN C=CCn1c(S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1[C@H]1COc2ccccc2O1 ZINC000013117386 519254294 /nfs/dbraw/zinc/25/42/94/519254294.db2.gz QGOUDZIQDOYRGU-WMLDXEAASA-N 0 0 481.603 4.745 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)CCC3)nnc1[C@H]1COc2ccccc2O1 ZINC000009580087 519256889 /nfs/dbraw/zinc/25/68/89/519256889.db2.gz GFIHMUINPMSVPH-OPAMFIHVSA-N 0 0 462.575 4.585 50 30 JJEARN CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc21 ZINC000009970895 519353101 /nfs/dbraw/zinc/35/31/01/519353101.db2.gz OREKIRNQGPKCJC-HNENSFHCSA-N 0 0 459.329 4.825 50 30 JJEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006074043 519368353 /nfs/dbraw/zinc/36/83/53/519368353.db2.gz IMNFLFPNACHJLM-DNVJHFABSA-N 0 0 487.350 4.756 50 30 JJEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009411322 519762231 /nfs/dbraw/zinc/76/22/31/519762231.db2.gz FDRDEQXLMJQNBU-XMMPIXPASA-N 0 0 487.512 4.803 50 30 JJEARN CC(C)c1ccc(/C=N/N=C2\NC(=O)/C(=C\c3cc4c(cc3Br)OCO4)S2)cc1 ZINC000017206945 519834281 /nfs/dbraw/zinc/83/42/81/519834281.db2.gz LYYOUTPQNIRRCE-VQTCCRQESA-N 0 0 472.364 4.895 50 30 JJEARN CCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)[C@H](C(=O)OCC)C2=O)N1 ZINC000035350959 519893857 /nfs/dbraw/zinc/89/38/57/519893857.db2.gz XTKHMEZHGQMLSL-WDJPJFJCSA-N 0 0 488.584 4.576 50 30 JJEARN CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000009933819 519902469 /nfs/dbraw/zinc/90/24/69/519902469.db2.gz KBPMYVOVXJSSPW-UFFVCSGVSA-N 0 0 471.218 4.609 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 ZINC000019855467 519972084 /nfs/dbraw/zinc/97/20/84/519972084.db2.gz KKHGQWFUJFXCDQ-FQEVSTJZSA-N 0 0 462.384 4.633 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000002771820 519974181 /nfs/dbraw/zinc/97/41/81/519974181.db2.gz LASBGKBDWOMFHS-KBMIEXCESA-N 0 0 495.597 4.615 50 30 JJEARN CCCCCCCN1C(=S)N(Cc2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000029748727 520051425 /nfs/dbraw/zinc/05/14/25/520051425.db2.gz QYWMZQCHCMNHOR-QHCPKHFHSA-N 0 0 495.645 4.770 50 30 JJEARN CCCCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)cc2c1O ZINC000003031928 520054810 /nfs/dbraw/zinc/05/48/10/520054810.db2.gz CFIOXGZETJJKCQ-UHFFFAOYSA-N 0 0 490.025 4.707 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002826416 520208855 /nfs/dbraw/zinc/20/88/55/520208855.db2.gz QUZWRYNAKDVDGZ-AOMKIAJQSA-N 0 0 452.532 4.971 50 30 JJEARN CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000009312545 520258992 /nfs/dbraw/zinc/25/89/92/520258992.db2.gz BPYCVHIWZUJMFO-BVZFJXPGSA-N 0 0 479.573 4.804 50 30 JJEARN CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1 ZINC000016734649 520259057 /nfs/dbraw/zinc/25/90/57/520259057.db2.gz OFZKOWGYPCSSHV-BVZFJXPGSA-N 0 0 479.573 4.804 50 30 JJEARN CCCOc1c(OC)cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 ZINC000035913032 520296757 /nfs/dbraw/zinc/29/67/57/520296757.db2.gz YOEYAEOKPLRTHV-XFEVJDRUSA-N 0 0 450.535 4.715 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000009281820 520331045 /nfs/dbraw/zinc/33/10/45/520331045.db2.gz KERZKICXODTYJS-VWLOTQADSA-N 0 0 488.540 4.666 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000004788744 520419608 /nfs/dbraw/zinc/41/96/08/520419608.db2.gz SAZLSIQUBWVOIE-UIDQEFQQSA-N 0 0 481.589 4.574 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 ZINC000000673689 520495541 /nfs/dbraw/zinc/49/55/41/520495541.db2.gz AEGDLMYWNAFJCK-RUZDIDTESA-N 0 0 465.521 4.944 50 30 JJEARN 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50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OCC)c(OC)c1 ZINC000009295808 520504384 /nfs/dbraw/zinc/50/43/84/520504384.db2.gz KDCCEXFJAZJCMQ-FQEVSTJZSA-N 0 0 498.373 4.988 50 30 JJEARN CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 ZINC000022022778 520527742 /nfs/dbraw/zinc/52/77/42/520527742.db2.gz DLHWEMZNPWNTIU-FQEVSTJZSA-N 0 0 467.547 4.637 50 30 JJEARN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 ZINC000000714072 520528369 /nfs/dbraw/zinc/52/83/69/520528369.db2.gz KRIXBCGDNOAJMX-HXUWFJFHSA-N 0 0 451.954 4.715 50 30 JJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(CC)s1 ZINC000001084995 520529441 /nfs/dbraw/zinc/52/94/41/520529441.db2.gz WBYKTIZFKAAZGF-INIZCTEOSA-N 0 0 454.386 4.563 50 30 JJEARN CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C\c2ccc(OC)c(O)c2)C1=O ZINC000009296118 520532311 /nfs/dbraw/zinc/53/23/11/520532311.db2.gz HQUSTBDZUUTLLP-ZHZULCJRSA-N 0 0 481.570 4.560 50 30 JJEARN CCOc1c(OC)cccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(N(C)C)cc1)C2 ZINC000016392908 520609329 /nfs/dbraw/zinc/60/93/29/520609329.db2.gz DSYZAEZPRASMAA-NIYFSFCBSA-N 0 0 490.600 4.695 50 30 JJEARN CC1(C)SC(=S)N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)[C@H]1N(O)C(=O)Nc1ccccc1 ZINC000012402043 520617054 /nfs/dbraw/zinc/61/70/54/520617054.db2.gz WUWDAMZXLJRGDZ-NXZIREILSA-N 0 0 461.525 4.549 50 30 JJEARN CCOC(=O)CCCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@](C#N)(c1ccccc1)C2 ZINC000023325003 520624768 /nfs/dbraw/zinc/62/47/68/520624768.db2.gz RBZOYDPBWYEURZ-VWLOTQADSA-N 0 0 468.575 4.547 50 30 JJEARN CCOc1cc(/C=N/NC(=S)Nc2ccc(OC)cc2)ccc1OC(=O)c1ccc(OC)cc1 ZINC000002543941 520640381 /nfs/dbraw/zinc/64/03/81/520640381.db2.gz YLJLBFMTGYZVFO-WGOQTCKBSA-N 0 0 479.558 4.642 50 30 JJEARN CCOc1cc(Br)c([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000009113474 520648652 /nfs/dbraw/zinc/64/86/52/520648652.db2.gz UUWZMZDMRCVHTM-HXUWFJFHSA-N 0 0 484.346 4.598 50 30 JJEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1 ZINC000009271639 520649115 /nfs/dbraw/zinc/64/91/15/520649115.db2.gz MLQSDJDSQPRFSN-YDJIHCHBSA-N 0 0 491.813 4.866 50 30 JJEARN CCOc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)c(OC)c2)C3)ccc1O ZINC000033321147 520779458 /nfs/dbraw/zinc/77/94/58/520779458.db2.gz YOCMAWAFLISKBV-UPCLLVRISA-N 0 0 462.502 4.760 50 30 JJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019827888 520821099 /nfs/dbraw/zinc/82/10/99/520821099.db2.gz YLDPDCFBXYNMIC-AREMUKBSSA-N 0 0 474.601 4.979 50 30 JJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000002928028 520822304 /nfs/dbraw/zinc/82/23/04/520822304.db2.gz XOMABELEHUXGOM-RUZDIDTESA-N 0 0 475.541 4.642 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000033936028 520825525 /nfs/dbraw/zinc/82/55/25/520825525.db2.gz YBAYLPQHMSKZGH-KDLAUNOPSA-N 0 0 465.571 4.538 50 30 JJEARN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)o2)cc1 ZINC000021799809 520848031 /nfs/dbraw/zinc/84/80/31/520848031.db2.gz ZGFDWIBKYBTJFI-LFYBBSHMSA-N 0 0 462.937 4.731 50 30 JJEARN CCCCOc1ccc(/C=C2\S/C(=N\S(=O)(=O)c3ccc(C)cc3)N(CC)C2=O)cc1OC ZINC000013843696 520854167 /nfs/dbraw/zinc/85/41/67/520854167.db2.gz FLJBARNREAZJKE-WMOWQXFYSA-N 0 0 488.631 4.864 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009425092 520882045 /nfs/dbraw/zinc/88/20/45/520882045.db2.gz ZNOJQJUYDRXOOH-VWLOTQADSA-N 0 0 489.524 4.894 50 30 JJEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1 ZINC000009353982 520909012 /nfs/dbraw/zinc/90/90/12/520909012.db2.gz CPXUXTHKXQVWMD-CJAUYULYSA-N 0 0 479.573 4.804 50 30 JJEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000004788242 520917614 /nfs/dbraw/zinc/91/76/14/520917614.db2.gz BJKCWLHCIBPGJA-DQXHVOOISA-N 0 0 495.616 4.964 50 30 JJEARN CCOc1ccc(Cl)cc1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000022364014 521015257 /nfs/dbraw/zinc/01/52/57/521015257.db2.gz FNKLEQGVHSXIHH-VAKVWIOVSA-N 0 0 456.929 4.965 50 30 JJEARN CCOc1ccc(NC(=NC(=O)c2cc(C)cc(C)c2)NCCc2c(C)nn(CC)c2C)cc1 ZINC000032973143 521030216 /nfs/dbraw/zinc/03/02/16/521030216.db2.gz GXFLZFOHXHTGCM-UHFFFAOYSA-N 0 0 461.610 4.976 50 30 JJEARN CCOc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1 ZINC000020575805 521031731 /nfs/dbraw/zinc/03/17/31/521031731.db2.gz TULKTQJHMRFYCY-MOSHPQCFSA-N 0 0 458.536 4.772 50 30 JJEARN CCOc1ccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943173 521032688 /nfs/dbraw/zinc/03/26/88/521032688.db2.gz HYEIIWHLIFQHGY-UHFFFAOYSA-N 0 0 483.572 4.966 50 30 JJEARN CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc2C#N)cc1 ZINC000012421248 521141713 /nfs/dbraw/zinc/14/17/13/521141713.db2.gz ZLSFZIUFTMNXDX-UHFFFAOYSA-N 0 0 466.563 4.776 50 30 JJEARN CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1ccc(C(F)(F)F)cc1)C(F)(F)F ZINC000003103253 521174078 /nfs/dbraw/zinc/17/40/78/521174078.db2.gz VSEADJKMLVOIJN-KRWDZBQOSA-N 0 0 452.326 4.508 50 30 JJEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3cccnc3)sc2c1 ZINC000009969582 521300330 /nfs/dbraw/zinc/30/03/30/521300330.db2.gz DHOSHOPXKHBVQS-QFIPXVFZSA-N 0 0 487.537 4.882 50 30 JJEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cc(Cl)cc(Cl)c3)S2)c1 ZINC000009075880 521395173 /nfs/dbraw/zinc/39/51/73/521395173.db2.gz RVBQMHIVTDPUKR-BJUXRVGASA-N 0 0 452.363 4.982 50 30 JJEARN CCOC(=O)c1c2c(sc1NC(=O)C1=C(C)NC3=C(C(=O)CCC3)[C@@H]1c1cccnc1)CCCC2 ZINC000018086744 521415055 /nfs/dbraw/zinc/41/50/55/521415055.db2.gz MBYPUALPUALXDM-JOCHJYFZSA-N 0 0 491.613 4.805 50 30 JJEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009424793 521424644 /nfs/dbraw/zinc/42/46/44/521424644.db2.gz BNJPJAGVIDCKNB-VWLOTQADSA-N 0 0 471.509 4.635 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000009370529 521480859 /nfs/dbraw/zinc/48/08/59/521480859.db2.gz BZLZJCATSMQYAV-JOCHJYFZSA-N 0 0 472.453 4.554 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009373872 521480964 /nfs/dbraw/zinc/48/09/64/521480964.db2.gz ZRNQPKGDTITSIH-XMMPIXPASA-N 0 0 487.508 4.663 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009110591 521481034 /nfs/dbraw/zinc/48/10/34/521481034.db2.gz SZKICOBVIYBSFZ-XMMPIXPASA-N 0 0 487.508 4.663 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2)cc1 ZINC000009110745 521482951 /nfs/dbraw/zinc/48/29/51/521482951.db2.gz XYPZYJIUWYCFNP-QHCPKHFHSA-N 0 0 457.482 4.655 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009363552 521483233 /nfs/dbraw/zinc/48/32/33/521483233.db2.gz VJPJYTGPDHUHPR-HSZRJFAPSA-N 0 0 475.472 4.794 50 30 JJEARN CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 ZINC000011859795 521510846 /nfs/dbraw/zinc/51/08/46/521510846.db2.gz ONJNWEFFNSZXOW-HWYZMAPZSA-N 0 0 485.812 4.784 50 30 JJEARN CCOc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)NCCc1c(C)nn(C)c1C ZINC000032973506 521512910 /nfs/dbraw/zinc/51/29/10/521512910.db2.gz JEBYYJGIVBUKGZ-UHFFFAOYSA-N 0 0 453.974 4.530 50 30 JJEARN CCN1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000034849170 521514670 /nfs/dbraw/zinc/51/46/70/521514670.db2.gz ONJNWEFFNSZXOW-FGVWYHQHSA-N 0 0 485.812 4.784 50 30 JJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccccc1Br ZINC000016247980 521528692 /nfs/dbraw/zinc/52/86/92/521528692.db2.gz AXIUMDFXLDOILG-LTUQMTLXSA-N 0 0 450.333 4.568 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2cc(OC)cc(OC)c2)c(C)n1 ZINC000032973085 521650713 /nfs/dbraw/zinc/65/07/13/521650713.db2.gz ASNVJZIQAOMUKX-UHFFFAOYSA-N 0 0 469.973 4.670 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000002981193 521709891 /nfs/dbraw/zinc/70/98/91/521709891.db2.gz HWYYNPAIDNHBCS-HSZRJFAPSA-N 0 0 489.634 4.613 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc2ccccc21 ZINC000035877285 521710152 /nfs/dbraw/zinc/71/01/52/521710152.db2.gz ZVYXALBLXASFEL-OHOZJJFFSA-N 0 0 493.625 4.749 50 30 JJEARN COC(=O)c1cc(-c2ccc(S(=O)(=O)N(CCC#N)Cc3ccco3)cc2)c(C(F)(F)F)s1 ZINC000008618239 521793643 /nfs/dbraw/zinc/79/36/43/521793643.db2.gz QTOCANYEVWRUJC-UHFFFAOYSA-N 0 0 498.504 4.918 50 30 JJEARN CN(C)S(=O)(=O)c1ccc(C(=O)OC2=C(C(=O)c3cccc(C(F)(F)F)c3)CCCC2)cc1 ZINC000003438118 521979648 /nfs/dbraw/zinc/97/96/48/521979648.db2.gz BFLMRUUHLUNORP-UHFFFAOYSA-N 0 0 481.492 4.824 50 30 JJEARN COc1cc(C=NNc2cn[nH]c(=O)c2Cl)ccc1OCc1ccc(Br)cc1 ZINC000033378172 521993619 /nfs/dbraw/zinc/99/36/19/521993619.db2.gz LNJSLKLDFKBMDL-LSFURLLWSA-N 0 0 463.719 4.632 50 30 JJEARN COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2F)C3=O)cc(OC)c1OC ZINC000011868746 522172402 /nfs/dbraw/zinc/17/24/02/522172402.db2.gz LGQVRRUEHGMUDV-JMIUGGIZSA-N 0 0 450.418 4.687 50 30 JJEARN COc1cc(C(=O)Oc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2)cc(OC)c1OC ZINC000008916712 522172987 /nfs/dbraw/zinc/17/29/87/522172987.db2.gz SWJDMBFNMNFOHD-MTDXEUNCSA-N 0 0 476.529 4.519 50 30 JJEARN CO/N=C/NC(=O)[C@@H](c1ccc(Br)cc1)c1ccc(C(=O)c2ccccc2)cc1 ZINC000008873815 522736892 /nfs/dbraw/zinc/73/68/92/522736892.db2.gz OBMZBYYHPJPYDK-OAQYLSRUSA-N 0 0 451.320 4.518 50 30 JJEARN COC(=O)C(OS(=O)(=O)c1ccc(Br)cc1)=C1c2ccccc2-c2ccccc21 ZINC000002062718 522807178 /nfs/dbraw/zinc/80/71/78/522807178.db2.gz RFYKCUAXPSHPTF-UHFFFAOYSA-N 0 0 471.328 4.767 50 30 JJEARN COc1cc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)cc1OC ZINC000009486597 522831816 /nfs/dbraw/zinc/83/18/16/522831816.db2.gz UTQFPUUAAXRLTA-OYLFLEFRSA-N 0 0 462.502 4.673 50 30 JJEARN COc1cc(OC)c([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)cc1OC ZINC000009486599 522837237 /nfs/dbraw/zinc/83/72/37/522837237.db2.gz UTQFPUUAAXRLTA-MYYSRTQBSA-N 0 0 462.502 4.673 50 30 JJEARN COc1cc(OC)cc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1 ZINC000009783011 522880453 /nfs/dbraw/zinc/88/04/53/522880453.db2.gz URJWJFDCZIKQNF-ZONZVBGPSA-N 0 0 461.521 4.988 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000651926 522880932 /nfs/dbraw/zinc/88/09/32/522880932.db2.gz OAIKPLMYFBDBTD-AOMKIAJQSA-N 0 0 452.894 4.783 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1I ZINC000019313895 522882352 /nfs/dbraw/zinc/88/23/52/522882352.db2.gz BATJAPDJCRSEHB-ZHRRBRCNSA-N 0 0 499.348 4.826 50 30 JJEARN COc1cc([C@@H]2C3C(=O)C[C@@H](c4ccc(Cl)cc4)CC3=Nc3nc(C)nn32)cc(OC)c1OC ZINC000009429193 522921250 /nfs/dbraw/zinc/92/12/50/522921250.db2.gz XMDPSZVWYVGIRE-NPMXOYFQSA-N 0 0 480.952 4.681 50 30 JJEARN COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC(C)=O ZINC000009130356 522921360 /nfs/dbraw/zinc/92/13/60/522921360.db2.gz MGHJJFQLBUDRDB-RUZDIDTESA-N 0 0 478.545 4.792 50 30 JJEARN COc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000013552868 522934351 /nfs/dbraw/zinc/93/43/51/522934351.db2.gz ZUAJOJPWYWRXNU-VOIUYBSRSA-N 0 0 462.502 4.673 50 30 JJEARN COc1cc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000013319895 522952798 /nfs/dbraw/zinc/95/27/98/522952798.db2.gz RSCAVCCVMAPKDV-DEOSSOPVSA-N 0 0 491.588 4.659 50 30 JJEARN COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000004656798 522954257 /nfs/dbraw/zinc/95/42/57/522954257.db2.gz ZXSNZLLKDHDKAQ-QHCPKHFHSA-N 0 0 468.500 4.922 50 30 JJEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(F)c(Cl)c4)CC3)c2cc1OC ZINC000044167505 523069349 /nfs/dbraw/zinc/06/93/49/523069349.db2.gz XHTXLBSJJNBEIL-UHFFFAOYSA-N 0 0 468.916 4.771 50 30 JJEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(C)c(Cl)c4)CC3)c2cc1OC ZINC000044167545 523070242 /nfs/dbraw/zinc/07/02/42/523070242.db2.gz LWKSXWYJXZRHAD-UHFFFAOYSA-N 0 0 464.953 4.941 50 30 JJEARN CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)N(CCC#N)Cc1ccco1 ZINC000024924076 523077947 /nfs/dbraw/zinc/07/79/47/523077947.db2.gz JVGUPMPXVGKNFF-UHFFFAOYSA-N 0 0 473.396 4.960 50 30 JJEARN CC[C@@H](c1nnc(SCC(=O)N(CCC#N)c2ccc(C)cc2)n1Cc1ccccc1)N(C)C ZINC000009613378 523130474 /nfs/dbraw/zinc/13/04/74/523130474.db2.gz JOZVMQDOGMTPBL-QHCPKHFHSA-N 0 0 476.650 4.687 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc2ccccc21 ZINC000016286267 523282169 /nfs/dbraw/zinc/28/21/69/523282169.db2.gz AGUQRRUDQWQFKF-CRICUBBOSA-N 0 0 457.526 4.778 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3C)cc2)[C@@H]1c1ccncc1 ZINC000009425031 523283480 /nfs/dbraw/zinc/28/34/80/523283480.db2.gz FLAWIAALTJYJSC-VWLOTQADSA-N 0 0 472.541 4.584 50 30 JJEARN COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 ZINC000014606093 523327111 /nfs/dbraw/zinc/32/71/11/523327111.db2.gz QIJNNNHDRVMLHR-AREMUKBSSA-N 0 0 465.569 4.595 50 30 JJEARN COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc3C2=O)cc1 ZINC000009476892 523425174 /nfs/dbraw/zinc/42/51/74/523425174.db2.gz XHYTYXGANVIGCS-MTJSOVHGSA-N 0 0 487.327 4.842 50 30 JJEARN COc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1OC ZINC000011851750 523455645 /nfs/dbraw/zinc/45/56/45/523455645.db2.gz AZGAUJNBCVJCSG-FJEPWZHXSA-N 0 0 494.555 4.935 50 30 JJEARN COc1ccc(/N=C(/NC(=O)c2cccc(Cl)c2)N2CCN(c3ccccc3OC)CC2)cc1 ZINC000015729037 523464243 /nfs/dbraw/zinc/46/42/43/523464243.db2.gz BWTFFQVYDNADPA-UHFFFAOYSA-N 0 0 478.980 4.597 50 30 JJEARN COc1ccc(/N=C2/S/C(=C\c3cc(OC)c(OC)cc3Br)C(=O)N2C)cc1 ZINC000001014753 523466124 /nfs/dbraw/zinc/46/61/24/523466124.db2.gz JPFGVAQGINBQSG-RGCUZMLDSA-N 0 0 463.353 4.709 50 30 JJEARN COc1ccc(Br)cc1/C=C1\Oc2cc(OCC(=O)OC(C)(C)C)ccc2C1=O ZINC000009191920 523490084 /nfs/dbraw/zinc/49/00/84/523490084.db2.gz YJQPBHLADTWYDH-GRSHGNNSSA-N 0 0 461.308 4.794 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000006015187 523556738 /nfs/dbraw/zinc/55/67/38/523556738.db2.gz AMDXDQBDSHCQKE-DEOSSOPVSA-N 0 0 459.546 4.684 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009009014 523561647 /nfs/dbraw/zinc/56/16/47/523561647.db2.gz IVLABLYRTFOIIE-NRFANRHFSA-N 0 0 479.330 4.631 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)c(C)c1 ZINC000009123656 523563411 /nfs/dbraw/zinc/56/34/11/523563411.db2.gz RDINUWIKLAQANK-QFIPXVFZSA-N 0 0 493.357 4.940 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009272880 523565422 /nfs/dbraw/zinc/56/54/22/523565422.db2.gz JPTUOLUZNVMCJW-FQEVSTJZSA-N 0 0 468.303 4.829 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000009334483 523567653 /nfs/dbraw/zinc/56/76/53/523567653.db2.gz BACQPAZNTLSGPF-FQEVSTJZSA-N 0 0 450.516 4.560 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)Nc2cccc(C)c2C)c1C ZINC000032972240 523636377 /nfs/dbraw/zinc/63/63/77/523636377.db2.gz OKGGRWNNSJAYFQ-UHFFFAOYSA-N 0 0 493.608 4.561 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C(F)(F)F)cc1 ZINC000020406817 523662734 /nfs/dbraw/zinc/66/27/34/523662734.db2.gz XFSTXMVKJPURGL-LPLGYCIKSA-N 0 0 491.506 4.804 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(Br)c1 ZINC000012385036 523665429 /nfs/dbraw/zinc/66/54/29/523665429.db2.gz QXIRLBSFTVBOHY-DRAMBROLSA-N 0 0 471.351 4.689 50 30 JJEARN CN(/N=C/c1ccc(Br)s1)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl ZINC000020615638 523770556 /nfs/dbraw/zinc/77/05/56/523770556.db2.gz IMJSFQUTBZMVCD-QPSGOUHRSA-N 0 0 476.158 4.973 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009362767 523793738 /nfs/dbraw/zinc/79/37/38/523793738.db2.gz DUNCYKVMEYPBMS-IBGZPJMESA-N 0 0 450.318 4.535 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1 ZINC000009507990 523794579 /nfs/dbraw/zinc/79/45/79/523794579.db2.gz FMOKZJPDGHPHNK-VWLOTQADSA-N 0 0 457.526 4.799 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000009312231 523794896 /nfs/dbraw/zinc/79/48/96/523794896.db2.gz NDNOCORJUIXTKJ-PPHZAIPVSA-N 0 0 499.563 4.814 50 30 JJEARN COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1 ZINC000009850932 523946272 /nfs/dbraw/zinc/94/62/72/523946272.db2.gz LRVDSSHAYVZEKC-WNMDNWPKSA-N 0 0 459.571 4.898 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(C)cc1 ZINC000004068000 523968780 /nfs/dbraw/zinc/96/87/80/523968780.db2.gz SVVFUVLLYKPOAI-LVXARBLLSA-N 0 0 461.558 4.555 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000002757980 523968846 /nfs/dbraw/zinc/96/88/46/523968846.db2.gz XBUZLYMJOYKIMK-RXFWQSSRSA-N 0 0 495.019 4.957 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc(Cl)c1 ZINC000002993551 523969675 /nfs/dbraw/zinc/96/96/75/523969675.db2.gz PDEQFUYNHAKLNK-BVZFJXPGSA-N 0 0 481.976 4.900 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 ZINC000006442952 523969740 /nfs/dbraw/zinc/96/97/40/523969740.db2.gz COAMIROMXAYJLD-ZBLYBZFDSA-N 0 0 491.584 4.563 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc(Cl)c1 ZINC000002993550 523969779 /nfs/dbraw/zinc/96/97/79/523969779.db2.gz PDEQFUYNHAKLNK-AVRWGWEMSA-N 0 0 481.976 4.900 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(C)o1 ZINC000009805136 523969897 /nfs/dbraw/zinc/96/98/97/523969897.db2.gz RJYGVXXKPGUNPU-GYCJOSAFSA-N 0 0 455.938 4.793 50 30 JJEARN COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1 ZINC000009850826 524020148 /nfs/dbraw/zinc/02/01/48/524020148.db2.gz QCKOQHLLPBLJRV-AOKXBXCXSA-N 0 0 463.534 4.995 50 30 JJEARN COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1 ZINC000009850825 524020682 /nfs/dbraw/zinc/02/06/82/524020682.db2.gz QCKOQHLLPBLJRV-XOFWUJAUSA-N 0 0 463.534 4.995 50 30 JJEARN CCc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000004067914 524051990 /nfs/dbraw/zinc/05/19/90/524051990.db2.gz NHMRCGDJGXOZOQ-CUNXSJBXSA-N 0 0 475.585 4.809 50 30 JJEARN Cc1ccc2occ([C@H]3C(C(=O)OCCc4ccccc4)=C(C)NC4=C3C(=O)CCC4)c(=O)c2c1 ZINC000009246386 524098569 /nfs/dbraw/zinc/09/85/69/524098569.db2.gz FLHLEHAWGWEDKB-SANMLTNESA-N 0 0 469.537 4.855 50 30 biogenic JJEARN COc1cccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000002739243 524108634 /nfs/dbraw/zinc/10/86/34/524108634.db2.gz MKPQCVPMNSVBIL-RUZDIDTESA-N 0 0 461.558 4.921 50 30 JJEARN COc1ccc(C[C@@H]2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1 ZINC000009292229 524140606 /nfs/dbraw/zinc/14/06/06/524140606.db2.gz JPISQZYQKVUXRL-FNZWTVRRSA-N 0 0 497.469 4.960 50 30 JJEARN COc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)c2cccc(C#N)c2)[C@H](C)C1 ZINC000034813546 524248558 /nfs/dbraw/zinc/24/85/58/524248558.db2.gz UVELPIXHOLZLOA-GOSISDBHSA-N 0 0 452.514 4.597 50 30 JJEARN COc1ccccc1/C=N/n1c(N)c(C(=O)Nc2ccc(C)c(C)c2)c2nc3ccccc3nc21 ZINC000002403403 524327012 /nfs/dbraw/zinc/32/70/12/524327012.db2.gz FRAVHFMOVNLBDY-WKULSOCRSA-N 0 0 464.529 4.927 50 30 JJEARN COc1ccc(NC(=NC(=O)c2ccc(N(C)C)cc2)NCCc2c[nH]c3ccccc23)cc1 ZINC000015728915 524377381 /nfs/dbraw/zinc/37/73/81/524377381.db2.gz ONZSHDHOHJDFFI-UHFFFAOYSA-N 0 0 455.562 4.683 50 30 JJEARN COc1ccc(NC=C2C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000020558950 524378452 /nfs/dbraw/zinc/37/84/52/524378452.db2.gz UFEIBFARIJPUJJ-HMAPJEAMSA-N 0 0 454.935 4.835 50 30 JJEARN COc1ccc(NC=C2C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1OC ZINC000020558961 524379071 /nfs/dbraw/zinc/37/90/71/524379071.db2.gz ZYUWEBZCEMZMEV-OEAKJJBVSA-N 0 0 484.961 4.843 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009123653 524386773 /nfs/dbraw/zinc/38/67/73/524386773.db2.gz QBSCOHIXYSTFCB-UPIFZZQJSA-N 0 0 456.454 4.786 50 30 JJEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)Cc2csc3nc(-c4ccc(F)cc4)cn23)c1 ZINC000009336705 524407568 /nfs/dbraw/zinc/40/75/68/524407568.db2.gz USLYCYRPGNZCFY-UHFFFAOYSA-N 0 0 490.560 4.851 50 30 JJEARN Cc1cccc(Cl)c1OCc1ccc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)o1 ZINC000002798423 524488583 /nfs/dbraw/zinc/48/85/83/524488583.db2.gz CTFXQCVBXRWZKK-BRJLIKDPSA-N 0 0 452.898 4.828 50 30 JJEARN COc1ccccc1NC(=NC(=O)c1ccc(NC(C)=O)cc1)NCCc1c[nH]c2ccccc12 ZINC000032943177 524531813 /nfs/dbraw/zinc/53/18/13/524531813.db2.gz JLIAUXLQRGFZRK-UHFFFAOYSA-N 0 0 469.545 4.576 50 30 biogenic JJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1OC ZINC000006137178 524585453 /nfs/dbraw/zinc/58/54/53/524585453.db2.gz RDUFHCMHXBZVQW-XMMPIXPASA-N 0 0 476.573 4.955 50 30 JJEARN COc1ccc(NC(=O)[C@@H]2CCCCN2/N=C/c2ccc(OC)c(OCC(C)C)c2)cc1OC ZINC000008894782 524593351 /nfs/dbraw/zinc/59/33/51/524593351.db2.gz QHEURAUOTOZFGS-WTFDWONZSA-N 0 0 469.582 4.574 50 30 JJEARN COc1ccc(NC(=S)N/N=C2\C(=O)N(Cc3ccccc3F)c3ccccc32)cc1Cl ZINC000003042747 524666156 /nfs/dbraw/zinc/66/61/56/524666156.db2.gz UXKNLNUGYDBCIK-MEFGMAGPSA-N 0 0 468.941 4.725 50 30 JJEARN COc1ccccc1OCCNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N ZINC000019472701 524674085 /nfs/dbraw/zinc/67/40/85/524674085.db2.gz FYXZQVOQAJEFEW-UHFFFAOYSA-N 0 0 493.532 4.996 50 30 JJEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)cc1 ZINC000002629646 524897683 /nfs/dbraw/zinc/89/76/83/524897683.db2.gz JXDYBZPEOXGFRX-UHFFFAOYSA-N 0 0 472.549 4.816 50 30 JJEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009428363 524911455 /nfs/dbraw/zinc/91/14/55/524911455.db2.gz HPPOPUGJINYXGV-NRFANRHFSA-N 0 0 453.878 4.729 50 30 JJEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000009334199 524911607 /nfs/dbraw/zinc/91/16/07/524911607.db2.gz NHYMMQCMHNTQAO-FQEVSTJZSA-N 0 0 450.516 4.560 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(O)cc3)ccc2O1 ZINC000009354501 524977243 /nfs/dbraw/zinc/97/72/43/524977243.db2.gz JWCVHVQKQCDWPP-GKVSMKOHSA-N 0 0 455.510 4.537 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009359769 524977451 /nfs/dbraw/zinc/97/74/51/524977451.db2.gz XSTVRGWUVNVOOX-WNSKOXEYSA-N 0 0 460.917 4.837 50 30 JJEARN COc1ccc(OCc2nnc(SCC(=O)[C@H](C#N)c3nc(C)cs3)n2-c2ccccc2)cc1 ZINC000009469068 524978146 /nfs/dbraw/zinc/97/81/46/524978146.db2.gz NAJXGXCVGLAEKP-FQEVSTJZSA-N 0 0 491.598 4.588 50 30 JJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(Br)cc2)nc1 ZINC000009861193 525020281 /nfs/dbraw/zinc/02/02/81/525020281.db2.gz ZYZFJJZGZLCLOC-NRFANRHFSA-N 0 0 452.352 4.759 50 30 JJEARN C[C@@H]1CN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)C[C@H](C)O1 ZINC000033324463 525078537 /nfs/dbraw/zinc/07/85/37/525078537.db2.gz RDXSFUZYTXBJFD-OKILXGFUSA-N 0 0 458.312 4.761 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)c(OC)c1 ZINC000000709362 525220578 /nfs/dbraw/zinc/22/05/78/525220578.db2.gz DRSMMPOUEPGFER-OAQYLSRUSA-N 0 0 450.878 4.535 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000009312598 525222529 /nfs/dbraw/zinc/22/25/29/525222529.db2.gz NQIKOKWTCIABTQ-WGDIFIGCSA-N 0 0 485.536 4.806 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@@H]3c3cccnc3)C2)cc1OC ZINC000009243504 525232958 /nfs/dbraw/zinc/23/29/58/525232958.db2.gz HWSMKQWYEDMHKF-HFJWLAOPSA-N 0 0 452.514 4.864 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1 ZINC000009547621 525234710 /nfs/dbraw/zinc/23/47/10/525234710.db2.gz HHEOONDOQXWJSV-WNSKOXEYSA-N 0 0 462.502 4.673 50 30 JJEARN COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1OC ZINC000021965418 525272204 /nfs/dbraw/zinc/27/22/04/525272204.db2.gz YAZCJJFYUKCGMM-VJGNERBWSA-N 0 0 461.521 4.988 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000009044076 525388061 /nfs/dbraw/zinc/38/80/61/525388061.db2.gz JLAYZJXGRXKAKN-QFIPXVFZSA-N 0 0 464.905 4.531 50 30 JJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4cccc(F)c4)nn32)cc1OC ZINC000009597483 525394293 /nfs/dbraw/zinc/39/42/93/525394293.db2.gz AYFHSQRHWIJGHY-QFIPXVFZSA-N 0 0 466.538 4.749 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(-c4ccccc4)cc3)C2)cc1OC ZINC000018199055 525399687 /nfs/dbraw/zinc/39/96/87/525399687.db2.gz OPPZMPKNTGFNOC-JIPXPUAJSA-N 0 0 493.567 4.960 50 30 JJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)c(OC)c2)C3)c(OC)c1 ZINC000033321118 525439038 /nfs/dbraw/zinc/43/90/38/525439038.db2.gz ISRAIYQTSYUUJS-OWJWWREXSA-N 0 0 462.502 4.673 50 30 JJEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccc(C)cc5)CC4)o3)o2)cc1 ZINC000033011582 525442432 /nfs/dbraw/zinc/44/24/32/525442432.db2.gz TXEPULQGVBHKPM-UHFFFAOYSA-N 0 0 482.540 4.965 50 30 JJEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccco5)CC4)o3)o2)cc1C ZINC000033026962 525443740 /nfs/dbraw/zinc/44/37/40/525443740.db2.gz ALPCWRHWVFQYQB-UHFFFAOYSA-N 0 0 472.501 4.558 50 30 JJEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccc(C)c5)CC4)o3)o2)cc1 ZINC000033011591 525443908 /nfs/dbraw/zinc/44/39/08/525443908.db2.gz GHZPVSPLSHHVBY-UHFFFAOYSA-N 0 0 482.540 4.965 50 30 JJEARN Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)cc1 ZINC000002584981 525515816 /nfs/dbraw/zinc/51/58/16/525515816.db2.gz DCYOGYAHTYSVMP-ZMOGYAJESA-N 0 0 463.342 4.833 50 30 JJEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)cc1 ZINC000002772881 525515892 /nfs/dbraw/zinc/51/58/92/525515892.db2.gz KCOCQCWPAUWBGF-OEAKJJBVSA-N 0 0 459.365 4.649 50 30 JJEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3cccc(Br)c3)cc2)cc1 ZINC000020368069 525516177 /nfs/dbraw/zinc/51/61/77/525516177.db2.gz CMCZMOHSBCLPHI-OEAKJJBVSA-N 0 0 459.365 4.649 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009471395 525518640 /nfs/dbraw/zinc/51/86/40/525518640.db2.gz KZEOXQOCBPLVPA-CRICUBBOSA-N 0 0 457.501 4.970 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000009313068 525518792 /nfs/dbraw/zinc/51/87/92/525518792.db2.gz XZQOCXBBFZTTTE-VOIUYBSRSA-N 0 0 470.481 4.697 50 30 JJEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)cc1 ZINC000009047579 525625780 /nfs/dbraw/zinc/62/57/80/525625780.db2.gz DEMLBMLVCIDKGO-YVNNLAQVSA-N 0 0 484.913 4.899 50 30 JJEARN Cc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)Nc3c(F)c(F)cc(F)c3F)c2cc1C ZINC000033251119 525668053 /nfs/dbraw/zinc/66/80/53/525668053.db2.gz IEXPBJLTDSARRD-VIFPVBQESA-N 0 0 461.337 4.788 50 30 JJEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c1C#N ZINC000016632059 525680345 /nfs/dbraw/zinc/68/03/45/525680345.db2.gz NTXORAKEHWIAHL-MRXNPFEDSA-N 0 0 480.590 4.710 50 30 JJEARN C[C@@](C#N)(NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)C1CC1 ZINC000009509220 525739242 /nfs/dbraw/zinc/73/92/42/525739242.db2.gz DMXIRKQWVWBDCN-VWLOTQADSA-N 0 0 478.643 4.617 50 30 JJEARN C[C@@](C#N)(NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1)C1CC1 ZINC000009503313 525739772 /nfs/dbraw/zinc/73/97/72/525739772.db2.gz RJSDSPDTWSGBPR-NRFANRHFSA-N 0 0 476.389 4.794 50 30 JJEARN COc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccc(C)cc3)nc3ccccc3c2=O)c1 ZINC000009507127 525746774 /nfs/dbraw/zinc/74/67/74/525746774.db2.gz RUCOZXDUTWJCRT-UHFFFAOYSA-N 0 0 484.581 4.742 50 30 JJEARN COc1cccc(/C=N/n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)c1 ZINC000002403642 525776000 /nfs/dbraw/zinc/77/60/00/525776000.db2.gz OPCYATXAAGLJMH-HVMFUDPSSA-N 0 0 492.583 4.809 50 30 JJEARN Cc1ccc(-n2c(S[C@H](C)C(=O)NC3(C#N)CCCCC3)nc3ccccc3c2=O)cc1C ZINC000010410450 525902913 /nfs/dbraw/zinc/90/29/13/525902913.db2.gz XDYGREZLGFGZRX-LJQANCHMSA-N 0 0 460.603 4.826 50 30 JJEARN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2c[nH]cn2)cc1 ZINC000009356383 525985843 /nfs/dbraw/zinc/98/58/43/525985843.db2.gz LNGBQWYZSHIVFW-NDEPHWFRSA-N 0 0 483.616 4.693 50 30 JJEARN C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)N(CCC#N)c1ccccc1 ZINC000009742952 526003013 /nfs/dbraw/zinc/00/30/13/526003013.db2.gz TUQGWEOMRWJBQF-SFHVURJKSA-N 0 0 472.545 4.952 50 30 JJEARN C[C@@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000013163704 526008102 /nfs/dbraw/zinc/00/81/02/526008102.db2.gz DNMNNZUFNWVDLG-CQSZACIVSA-N 0 0 464.620 4.996 50 30 JJEARN C[C@H](c1nnc(SCC(=O)N(CC#N)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 ZINC000009126180 526187247 /nfs/dbraw/zinc/18/72/47/526187247.db2.gz LHWPSWKJYSUQRB-LJQANCHMSA-N 0 0 478.597 4.602 50 30 JJEARN COc1cccc(NC(=O)N2CCS[C@@]23c2cc(C)ccc2N(Cc2cccc(C#N)c2)C3=O)c1 ZINC000036163864 526188470 /nfs/dbraw/zinc/18/84/70/526188470.db2.gz SEXNNFRSYZCNEM-HHHXNRCGSA-N 0 0 484.581 4.856 50 30 JJEARN Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1cccc(F)c1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167259 526197399 /nfs/dbraw/zinc/19/73/99/526197399.db2.gz SHFHEUVDOSETTI-AREMUKBSSA-N 0 0 457.530 4.595 50 30 JJEARN COc1cccc(NC(=O)[C@H](OC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c2ccccc2)c1 ZINC000003284581 526198758 /nfs/dbraw/zinc/19/87/58/526198758.db2.gz JAZRMGCPBJMNDP-FXXWNWNUSA-N 0 0 472.497 4.543 50 30 JJEARN Cc1cc(C(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)c(C)n1CCc1cccs1 ZINC000022788980 526207106 /nfs/dbraw/zinc/20/71/06/526207106.db2.gz FDWIFRPIJTUPQJ-UHFFFAOYSA-N 0 0 482.625 4.637 50 30 JJEARN Cc1ccc2c(c1)[C@]1(SCCN1C(=O)c1ccccc1C)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167281 526214564 /nfs/dbraw/zinc/21/45/64/526214564.db2.gz VTVNLFJVVGGDPN-MHZLTWQESA-N 0 0 453.567 4.764 50 30 JJEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccnc3)sc2c1 ZINC000009424837 526252329 /nfs/dbraw/zinc/25/23/29/526252329.db2.gz PYRQBGSCYVFFSS-QFIPXVFZSA-N 0 0 485.521 4.554 50 30 JJEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Br)cc1 ZINC000009272950 526268807 /nfs/dbraw/zinc/26/88/07/526268807.db2.gz GGMBCJLEYIQFCH-PKOBYXMFSA-N 0 0 476.754 4.860 50 30 JJEARN Cc1nnc(=O)[nH]c1NN=Cc1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1 ZINC000011905641 526322759 /nfs/dbraw/zinc/32/27/59/526322759.db2.gz FPELPQCLKLOQKF-WYMPLXKRSA-N 0 0 470.371 4.558 50 30 JJEARN O=C([O-])c1cccc(NC(=[NH+]Cc2ccc(F)cc2)N2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000021096665 526390739 /nfs/dbraw/zinc/39/07/39/526390739.db2.gz GGHSQXUVIRCNLX-UHFFFAOYSA-N 0 0 466.944 4.968 50 30 JJEARN O=C(O/N=C(\Cn1nnc(N2CCCCC2)n1)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl ZINC000008648035 526412641 /nfs/dbraw/zinc/41/26/41/526412641.db2.gz RHRFDVLPGSZHOD-ZXVVBBHZSA-N 0 0 493.782 4.885 50 30 JJEARN N#CN=C(Nc1ccccc1Cl)S[C@H]1CC(=O)N(c2c(Cl)cccc2Cl)C1=O ZINC000013574708 526427872 /nfs/dbraw/zinc/42/78/72/526427872.db2.gz RZXGYFLFTDNXTC-AWEZNQCLSA-N 0 0 453.738 4.961 50 30 JJEARN N#CC(=NNc1ccc(I)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000009404397 526428910 /nfs/dbraw/zinc/42/89/10/526428910.db2.gz SZEVUEWIQCBUBF-PXLXIMEGSA-N 0 0 475.271 4.663 50 30 JJEARN N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)S2)CC1 ZINC000020390727 526459727 /nfs/dbraw/zinc/45/97/27/526459727.db2.gz PZKAOFZFKOMEOR-CPNJWEJPSA-N 0 0 461.374 4.755 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccccc3)n1Cc1ccco1)CCC2 ZINC000008966263 526532692 /nfs/dbraw/zinc/53/26/92/526532692.db2.gz NQDQEOWLUUKGAX-UHFFFAOYSA-N 0 0 461.572 4.739 50 30 JJEARN N#Cc1cc(S(=O)(=O)N(Cc2ccccn2)Cc2ccc(Br)cc2F)ccc1Cl ZINC000048308867 526574584 /nfs/dbraw/zinc/57/45/84/526574584.db2.gz VUVYQTYAMOQYPL-UHFFFAOYSA-N 0 0 494.773 4.899 50 30 JJEARN N#Cc1cccc(CN2C(=O)[C@]3(SCCN3C(=O)c3ccccc3F)c3cc(Cl)ccc32)c1 ZINC000036167424 526703907 /nfs/dbraw/zinc/70/39/07/526703907.db2.gz YSOPLGKZNNDKRJ-RUZDIDTESA-N 0 0 477.948 4.940 50 30 JJEARN N#Cc1ccccc1NC(=O)CSc1nccn1-c1cccc(C(=O)NCc2ccccc2F)c1 ZINC000033264986 526742842 /nfs/dbraw/zinc/74/28/42/526742842.db2.gz OAZGJHXECJCDAO-UHFFFAOYSA-N 0 0 485.544 4.544 50 30 JJEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1NCc1ccccc1 ZINC000012421292 526786276 /nfs/dbraw/zinc/78/62/76/526786276.db2.gz RJQJWXNMBVYBHH-UHFFFAOYSA-N 0 0 470.554 4.572 50 30 JJEARN O=C(c1ccccc1)C1=C(c2ccc(Br)cc2)OC(=O)/C(=N\c2ccccc2)C1=O ZINC000008384185 526789301 /nfs/dbraw/zinc/78/93/01/526789301.db2.gz WNOCCHJMSSEIDX-QOMWVZHYSA-N 0 0 460.283 4.942 50 30 JJEARN O=C(COc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O)OCc1ccccc1 ZINC000009576168 526970321 /nfs/dbraw/zinc/97/03/21/526970321.db2.gz GYWPXLCOVARSFN-RMORIDSASA-N 0 0 478.884 4.945 50 30 JJEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1cc2c(cc1Br)OCO2 ZINC000015015375 527040944 /nfs/dbraw/zinc/04/09/44/527040944.db2.gz NBDIIFVLZKIOAR-UUASQNMZSA-N 0 0 482.153 4.832 50 30 JJEARN O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C/c1cc(I)ccc1O ZINC000033348140 527043345 /nfs/dbraw/zinc/04/33/45/527043345.db2.gz AHFAYSNRNGBNQU-RIYZIHGNSA-N 0 0 456.692 4.542 50 30 JJEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNCc1ccc(Cl)cc1 ZINC000020575883 527139267 /nfs/dbraw/zinc/13/92/67/527139267.db2.gz AMUMEPUQDWCYQS-UNOMPAQXSA-N 0 0 462.955 4.705 50 30 JJEARN O=[N+]([O-])c1ccc(NC(=S)N=C(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 ZINC000013739563 527346103 /nfs/dbraw/zinc/34/61/03/527346103.db2.gz IYRQZWPNVGCLKN-UHFFFAOYSA-N 0 0 474.951 4.591 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(Br)c1)Nc1cccc(C)c1C ZINC000021533925 527627961 /nfs/dbraw/zinc/62/79/61/527627961.db2.gz FICPZKIFUMHSKX-UHFFFAOYSA-N 0 0 468.399 4.814 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C)cc1)Nc1cccc(Br)c1 ZINC000021533928 527628039 /nfs/dbraw/zinc/62/80/39/527628039.db2.gz QPNQQNFLTFSVSI-UHFFFAOYSA-N 0 0 454.372 4.506 50 30 JJEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000096309650 535122791 /nfs/dbraw/zinc/12/27/91/535122791.db2.gz WJPRRPKPLASWDU-DEOSSOPVSA-N 0 0 487.556 4.578 50 30 JJEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102574860 535122996 /nfs/dbraw/zinc/12/29/96/535122996.db2.gz KWKVYHGZLWFVSE-MRJHHRETSA-N 0 0 476.554 4.838 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000102485678 535284467 /nfs/dbraw/zinc/28/44/67/535284467.db2.gz NMMNYFZJGUVAEI-NXLSWJSLSA-N 0 0 458.514 4.501 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000102806113 535687573 /nfs/dbraw/zinc/68/75/73/535687573.db2.gz JHPPYFJYIIUAOZ-NPJIAGGLSA-N 0 0 488.540 4.595 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102720694 536539243 /nfs/dbraw/zinc/53/92/43/536539243.db2.gz IUHZPPRXHGRXEA-IUKMQXEJSA-N 0 0 497.588 4.505 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1F ZINC000102705926 536854867 /nfs/dbraw/zinc/85/48/67/536854867.db2.gz HNITZJSKUNQDNR-IUKMQXEJSA-N 0 0 475.516 4.781 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000000651974 553733161 /nfs/dbraw/zinc/73/31/61/553733161.db2.gz MZTJYRCGYQKHIR-VOIUYBSRSA-N 0 0 497.975 4.900 50 30 biogenic,in-vitro JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Br ZINC000000659094 553737968 /nfs/dbraw/zinc/73/79/68/553737968.db2.gz UUQIBFQUDWRNPT-WAIKUNEKSA-N 0 0 482.374 4.992 50 30 JJEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N)CCC2 ZINC000000663320 553740464 /nfs/dbraw/zinc/74/04/64/553740464.db2.gz VIKNUIAPFGSABL-UHFFFAOYSA-N 0 0 469.510 4.738 50 30 JJEARN CC1=C(C(=O)OCC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000666787 553742847 /nfs/dbraw/zinc/74/28/47/553742847.db2.gz ZKLCXQIXWRJBCH-IBVKSMDESA-N 0 0 459.542 4.976 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1Br ZINC000000677254 553750767 /nfs/dbraw/zinc/75/07/67/553750767.db2.gz FZGFTMZQKGCKOS-OAQYLSRUSA-N 0 0 460.368 4.911 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000000702994 553762095 /nfs/dbraw/zinc/76/20/95/553762095.db2.gz DKLHEEBGLAWQEU-HSZRJFAPSA-N 0 0 459.454 4.909 50 30 JJEARN CCOC(=O)C1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@H]1c1cccs1 ZINC000000714574 553767729 /nfs/dbraw/zinc/76/77/29/553767729.db2.gz MJARYVLMTPXCSW-LJQANCHMSA-N 0 0 473.392 4.855 50 30 JJEARN COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000000714667 553768024 /nfs/dbraw/zinc/76/80/24/553768024.db2.gz DLDFBAVIOSLNJB-QFIPXVFZSA-N 0 0 482.964 4.620 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O ZINC000000716994 553769066 /nfs/dbraw/zinc/76/90/66/553769066.db2.gz HWWIQHBGJZJJPS-IZHWHUGBSA-N 0 0 469.578 4.956 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@@H]2c2cccnc2)cc1 ZINC000000720809 553772456 /nfs/dbraw/zinc/77/24/56/553772456.db2.gz KGMSJQXBPNJDQL-OAQYLSRUSA-N 0 0 479.330 4.944 50 30 JJEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(I)c1 ZINC000000725472 553774056 /nfs/dbraw/zinc/77/40/56/553774056.db2.gz QFGILTOMLRENTM-SFHVURJKSA-N 0 0 479.358 4.848 50 30 JJEARN CC(=O)Oc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000000781289 553779594 /nfs/dbraw/zinc/77/95/94/553779594.db2.gz CQURKJWCVYWRSY-UUOWRZLLSA-N 0 0 465.571 4.987 50 30 JJEARN COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccc2)ccc1O ZINC000000863632 553803846 /nfs/dbraw/zinc/80/38/46/553803846.db2.gz HNMKFJKZDYIHSU-OAQYLSRUSA-N 0 0 480.314 4.946 50 30 JJEARN COc1ccc(C(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1 ZINC000000887882 553826378 /nfs/dbraw/zinc/82/63/78/553826378.db2.gz QFKXCAKWBIPKJK-UHFFFAOYSA-N 0 0 456.527 4.702 50 30 JJEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccc(C#N)cc2)C2=C(CCCC2=O)N3)cc1 ZINC000000937255 553874256 /nfs/dbraw/zinc/87/42/56/553874256.db2.gz OKZVEKJJEKFUDM-OAQYLSRUSA-N 0 0 454.555 4.807 50 30 JJEARN N#CCc1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000000983509 553892479 /nfs/dbraw/zinc/89/24/79/553892479.db2.gz FIVYGLAKVSAOIK-UHFFFAOYSA-N 0 0 474.369 4.893 50 30 JJEARN COc1cc(/C=C2/S/C(=N/C(C)=O)NC2=O)ccc1Oc1cc([N+](=O)[O-])ccc1C(F)(F)F ZINC000001004251 553899231 /nfs/dbraw/zinc/89/92/31/553899231.db2.gz GTFPBCFVROAHBZ-IUXPMGMMSA-N 0 0 481.408 4.521 50 30 JJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(Br)c1 ZINC000001010087 553899481 /nfs/dbraw/zinc/89/94/81/553899481.db2.gz RETSREZOZMDDQQ-UZLBHIALSA-N 0 0 468.347 4.697 50 30 JJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(Br)c1 ZINC000001010089 553899536 /nfs/dbraw/zinc/89/95/36/553899536.db2.gz RETSREZOZMDDQQ-JXFKEZNVSA-N 0 0 468.347 4.697 50 30 JJEARN CSc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000001112819 553910136 /nfs/dbraw/zinc/91/01/36/553910136.db2.gz MCTLOROYCVEPBR-LJQANCHMSA-N 0 0 451.573 4.655 50 30 JJEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000001121749 553912173 /nfs/dbraw/zinc/91/21/73/553912173.db2.gz LXWLTKHIZBNFHN-URXFXBBRSA-N 0 0 459.498 4.616 50 30 JJEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000001122360 553912203 /nfs/dbraw/zinc/91/22/03/553912203.db2.gz FAHYXMHZZFPQON-NRFANRHFSA-N 0 0 481.346 4.887 50 30 JJEARN 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/nfs/dbraw/zinc/33/95/50/554339550.db2.gz MSCWTCQWEMSIPH-LJQANCHMSA-N 0 0 450.398 4.713 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000002776205 554339572 /nfs/dbraw/zinc/33/95/72/554339572.db2.gz IRCOOKZKVZAVDN-SSOJOUAXSA-N 0 0 495.959 4.620 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OCc2ccccc2)c1 ZINC000002776467 554339900 /nfs/dbraw/zinc/33/99/00/554339900.db2.gz ZKMROPGILFYCIK-HHHXNRCGSA-N 0 0 491.584 4.822 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000002849224 554377675 /nfs/dbraw/zinc/37/76/75/554377675.db2.gz MPGKYURQARRVBU-CQSZACIVSA-N 0 0 490.416 4.993 50 30 JJEARN COc1ccc(CCCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1C ZINC000002855932 554382834 /nfs/dbraw/zinc/38/28/34/554382834.db2.gz LAIOAIXYFQGMGJ-UHFFFAOYSA-N 0 0 495.674 4.850 50 30 JJEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1cc(Br)ccc1O ZINC000002857697 554384263 /nfs/dbraw/zinc/38/42/63/554384263.db2.gz MSZOTUYRISLQIJ-CQSZACIVSA-N 0 0 473.396 4.569 50 30 JJEARN C=CCn1c(CC(=O)Nc2ccccc2CC)nnc1SCC(=O)Nc1ccc(Cl)cc1C ZINC000002866996 554392274 /nfs/dbraw/zinc/39/22/74/554392274.db2.gz YOKUVERMWQIFLF-UHFFFAOYSA-N 0 0 484.025 4.900 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(OC(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002868647 554393898 /nfs/dbraw/zinc/39/38/98/554393898.db2.gz BVUQBVLLXBQCOE-RDPSFJRHSA-N 0 0 453.579 4.800 50 30 JJEARN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C ZINC000002868668 554393917 /nfs/dbraw/zinc/39/39/17/554393917.db2.gz VENCWBDLSOHPPM-JOCHJYFZSA-N 0 0 464.591 4.575 50 30 JJEARN C=CCN(c1ccc(C(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1)S(C)(=O)=O ZINC000002880100 554401996 /nfs/dbraw/zinc/40/19/96/554401996.db2.gz VHSCAAPAIDYTPV-UHFFFAOYSA-N 0 0 473.447 4.609 50 30 JJEARN CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(C)cc2)cc1 ZINC000002978757 554416338 /nfs/dbraw/zinc/41/63/38/554416338.db2.gz WKLZNHRKNFQERQ-UHFFFAOYSA-N 0 0 465.600 4.617 50 30 JJEARN COC(=O)c1ccc(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)cc1Cl ZINC000002995766 554421665 /nfs/dbraw/zinc/42/16/65/554421665.db2.gz VMRDSNABZGCGOJ-KBKYJPHKSA-N 0 0 467.934 4.919 50 30 JJEARN COC(=O)c1ccc(-c2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)o2)cc1Cl ZINC000002995765 554421666 /nfs/dbraw/zinc/42/16/66/554421666.db2.gz VMRDSNABZGCGOJ-RAWMCFOBSA-N 0 0 467.934 4.919 50 30 JJEARN O=c1cn[nH]c(=S)n1N=Cc1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000004137461 554476024 /nfs/dbraw/zinc/47/60/24/554476024.db2.gz YYGUGRRHIZEVOV-PVPASAESSA-N 0 0 452.543 4.539 50 30 JJEARN CCOc1cccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000006197086 554519184 /nfs/dbraw/zinc/51/91/84/554519184.db2.gz HWHMWEKYYJPSSM-SIBVEZHUSA-N 0 0 477.557 4.637 50 30 JJEARN Cc1nc2ccccc2n1/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000006244607 554521247 /nfs/dbraw/zinc/52/12/47/554521247.db2.gz BHEAQHNWVIGZBS-DARPEHSRSA-N 0 0 454.349 4.791 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 ZINC000006442938 554537211 /nfs/dbraw/zinc/53/72/11/554537211.db2.gz COAMIROMXAYJLD-IDISGSTGSA-N 0 0 491.584 4.563 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccncc3)n1-c1ccccc1)CCCC2 ZINC000006474638 554544339 /nfs/dbraw/zinc/54/43/39/554544339.db2.gz JCZBIEMKBFTPAL-UHFFFAOYSA-N 0 0 472.599 4.872 50 30 JJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccc3c(c2)OCO3)n1 ZINC000006492174 554546331 /nfs/dbraw/zinc/54/63/31/554546331.db2.gz IUKBVALLOUUTHQ-HFJWLAOPSA-N 0 0 483.524 4.712 50 30 JJEARN Cc1ccc(C2N=NC(=S)N2N=Cc2cc(Br)ccc2OCC(=O)OC(C)C)cc1 ZINC000008384884 554568064 /nfs/dbraw/zinc/56/80/64/554568064.db2.gz DLPDWKPHDHVJDE-FOKLQQMPSA-N 0 0 489.395 4.517 50 30 JJEARN Cc1cc(C)n(-c2nc(N=NCc3ccccc3)nc(Nc3ccc(Br)cc3)n2)n1 ZINC000008384967 554568072 /nfs/dbraw/zinc/56/80/72/554568072.db2.gz OLIVAIOALJXEJA-YDZHTSKRSA-N 0 0 463.343 4.626 50 30 JJEARN O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000008386322 554569469 /nfs/dbraw/zinc/56/94/69/554569469.db2.gz NYKVMWUWCMBWDX-IBGZPJMESA-N 0 0 497.269 4.595 50 30 JJEARN Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)[C@H](C)S2)cc1Cl ZINC000008387137 554570022 /nfs/dbraw/zinc/57/00/22/554570022.db2.gz ZIDIPXMURACPDA-HZZGJGATSA-N 0 0 487.990 4.511 50 30 JJEARN Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)[C@@H](C)S2)cc1Cl ZINC000008387141 554570108 /nfs/dbraw/zinc/57/01/08/554570108.db2.gz ZIDIPXMURACPDA-REMUQMNCSA-N 0 0 487.990 4.511 50 30 JJEARN CCCCCCCCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008387281 554570260 /nfs/dbraw/zinc/57/02/60/554570260.db2.gz VEBSHQCGXQQICE-FGQKXZLESA-N 0 0 450.587 4.675 50 30 JJEARN C=CCOc1c(Br)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000008396312 554571251 /nfs/dbraw/zinc/57/12/51/554571251.db2.gz YAEUZRZVDLHQMZ-CXUHLZMHSA-N 0 0 463.715 4.773 50 30 JJEARN COc1cc(/C=C2\S/C(=N/c3ccccc3C(F)(F)F)NC2=O)cc(OC)c1OC(C)=O ZINC000008398691 554573715 /nfs/dbraw/zinc/57/37/15/554573715.db2.gz BUMZFBZAVNMKCX-YVLHZVERSA-N 0 0 466.437 4.540 50 30 JJEARN COc1cc([C@H]2C(C(=O)Nc3c(F)cccc3F)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000008414838 554578291 /nfs/dbraw/zinc/57/82/91/554578291.db2.gz BKMFBCLGQKLDSM-QFIPXVFZSA-N 0 0 484.499 4.597 50 30 JJEARN COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN3CCc4ccccc43)c3ccccc23)cc1OC ZINC000008430745 554583941 /nfs/dbraw/zinc/58/39/41/554583941.db2.gz VWMLIMSRVTZCCA-CWSBKQHBSA-N 0 0 482.580 4.978 50 30 JJEARN CCOc1c(Br)cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000008437427 554588410 /nfs/dbraw/zinc/58/84/10/554588410.db2.gz PWKBUFYDOQXQIK-IBGZPJMESA-N 0 0 484.346 4.598 50 30 JJEARN CCOC(=O)COc1ccc(C=C2SC(Nc3ccc(OCC)cc3)=C(C(=O)OCC)C2=O)cc1 ZINC000008438469 554589545 /nfs/dbraw/zinc/58/95/45/554589545.db2.gz SICCHHJZIYCKRO-QNGOZBTKSA-N 0 0 497.569 4.571 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000008739149 554640985 /nfs/dbraw/zinc/64/09/85/554640985.db2.gz HAJWEBMESMKXSP-HSZRJFAPSA-N 0 0 462.502 4.907 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000008741017 554643225 /nfs/dbraw/zinc/64/32/25/554643225.db2.gz AXWFOEGJEISEGE-VWLOTQADSA-N 0 0 488.540 4.752 50 30 JJEARN Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1 ZINC000008747421 554650567 /nfs/dbraw/zinc/65/05/67/554650567.db2.gz JSIFVZLWUQHDTF-INIZCTEOSA-N 0 0 493.054 4.517 50 30 JJEARN C=C(C)CN(CC)C(=O)CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1 ZINC000008751120 554653158 /nfs/dbraw/zinc/65/31/58/554653158.db2.gz BTWGTKRYCWWOQB-MTJSOVHGSA-N 0 0 477.586 4.625 50 30 JJEARN COc1ccc2c(CCNC(=NC(=O)Nc3ccc(F)cc3)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000008758550 554660499 /nfs/dbraw/zinc/66/04/99/554660499.db2.gz VQEVFIMWNBANCG-UHFFFAOYSA-N 0 0 475.528 4.555 50 30 JJEARN C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc(F)cc3)N2C1=O ZINC000008791252 554684436 /nfs/dbraw/zinc/68/44/36/554684436.db2.gz XMGZZHCXTCUKSZ-AZGAKELHSA-N 0 0 494.526 4.706 50 30 biogenic JJEARN c1[nH]c2ccccc2c1CN=Nc1nc(Nc2cccc3ccccc32)nc(N2CCOCC2)n1 ZINC000008809564 554688679 /nfs/dbraw/zinc/68/86/79/554688679.db2.gz XNJLRAVGEKEEDK-OGLMXYFKSA-N 0 0 464.533 4.532 50 30 JJEARN COc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC ZINC000008826767 554716795 /nfs/dbraw/zinc/71/67/95/554716795.db2.gz OXIWSGTZUCVQPH-XOBNHNQQSA-N 0 0 454.519 4.958 50 30 biogenic JJEARN COc1ccc(CNC(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc32)cc1 ZINC000008836159 554735854 /nfs/dbraw/zinc/73/58/54/554735854.db2.gz WLHSMJLCMKIMAG-FJEPWZHXSA-N 0 0 484.947 4.641 50 30 JJEARN COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1Cn1nc(C)c(Br)c1C ZINC000008836634 554736894 /nfs/dbraw/zinc/73/68/94/554736894.db2.gz QTGNVOLYNBOBNY-SSDVNMTOSA-N 0 0 458.316 4.674 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O ZINC000008854614 554749987 /nfs/dbraw/zinc/74/99/87/554749987.db2.gz BCQQJXXGBPCTBW-XDHUDOTRSA-N 0 0 467.949 4.979 50 30 JJEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2cccc(N3CCCC3=O)c2)c1 ZINC000008855545 554751162 /nfs/dbraw/zinc/75/11/62/554751162.db2.gz IPVYBUFFZGVNIQ-UHFFFAOYSA-N 0 0 470.554 4.668 50 30 JJEARN C=CCN1C(=O)/C(=C\c2ccc(OC)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)SC1=S ZINC000008872238 554768537 /nfs/dbraw/zinc/76/85/37/554768537.db2.gz VJGCVAGPVPRLSX-ZDLGFXPLSA-N 0 0 473.488 4.691 50 30 JJEARN O=C(ON=C1CCN(c2nc3ccc(Cl)cc3n3c2nnc3C(F)(F)F)CC1)c1ccccc1 ZINC000008873777 554770468 /nfs/dbraw/zinc/77/04/68/554770468.db2.gz DOYMYZIWMUPLIY-UHFFFAOYSA-N 0 0 488.857 4.763 50 30 JJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008905192 554799675 /nfs/dbraw/zinc/79/96/75/554799675.db2.gz ZVLFSRDSIHOSQA-QHCPKHFHSA-N 0 0 473.485 4.556 50 30 JJEARN CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)S(=O)(=O)c1ccccc1C#N ZINC000008941769 554831992 /nfs/dbraw/zinc/83/19/92/554831992.db2.gz JLDQRYRKPPVHTB-UHFFFAOYSA-N 0 0 476.989 4.944 50 30 JJEARN Cn1c2ccc(Br)cc2c2nnc(N=NCc3ccc(Br)s3)nc21 ZINC000008951503 554834389 /nfs/dbraw/zinc/83/43/89/554834389.db2.gz GGPRMCOEYVWHOZ-CNHKJKLMSA-N 0 0 466.162 4.549 50 30 JJEARN CCN1C(=O)C[C@@H](C(=O)Nc2cccc(C)c2)S/C1=N\c1ccc(I)cc1 ZINC000008959146 554837211 /nfs/dbraw/zinc/83/72/11/554837211.db2.gz BHPGCRNHJPFERP-DVCONVQISA-N 0 0 493.370 4.580 50 30 JJEARN Cc1c(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2F)c(=O)n(-c2ccccc2)n1C ZINC000008996150 554856579 /nfs/dbraw/zinc/85/65/79/554856579.db2.gz HFAWRGZEIVLTJK-RUZDIDTESA-N 0 0 497.526 4.715 50 30 JJEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009008230 554862505 /nfs/dbraw/zinc/86/25/05/554862505.db2.gz BUTGSMZRKOHHAR-QFIPXVFZSA-N 0 0 464.905 4.531 50 30 JJEARN COc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccccc2F)nc2ccccc2c1=O ZINC000009155509 554945550 /nfs/dbraw/zinc/94/55/50/554945550.db2.gz IDGXXCNSDWPORZ-UHFFFAOYSA-N 0 0 488.544 4.572 50 30 JJEARN C[C@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000009204309 554974652 /nfs/dbraw/zinc/97/46/52/554974652.db2.gz XRTJWGIGRCTDDT-JTQLQIEISA-N 0 0 489.504 4.989 50 30 JJEARN Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)n1-c1ccccc1 ZINC000009205811 554974906 /nfs/dbraw/zinc/97/49/06/554974906.db2.gz GNKARPLEWXDFPD-UHFFFAOYSA-N 0 0 456.575 4.645 50 30 JJEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nnc(Cc3ccccc3)n2C)c1C#N ZINC000009207310 554976409 /nfs/dbraw/zinc/97/64/09/554976409.db2.gz BFIASYUVOWWECU-UHFFFAOYSA-N 0 0 474.565 4.555 50 30 JJEARN N#Cc1c(COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cn2ccccc12 ZINC000009314003 555089796 /nfs/dbraw/zinc/08/97/96/555089796.db2.gz MHVWGVDTQYDDCM-UHFFFAOYSA-N 0 0 474.860 4.982 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Cl)cc1 ZINC000009380182 555142242 /nfs/dbraw/zinc/14/22/42/555142242.db2.gz 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481.976 4.900 50 30 JJEARN C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)C2CCCCC2)cc1 ZINC000020157419 555676227 /nfs/dbraw/zinc/67/62/27/555676227.db2.gz WBQNRPXZWCYYOW-IWIPYMOSSA-N 0 0 478.412 4.670 50 30 JJEARN Cc1ccc(NC(=S)N/N=C\c2c[nH]c3ccc(S(=O)(=O)N4CCCCC4)cc23)c(Cl)c1 ZINC000020183259 555690231 /nfs/dbraw/zinc/69/02/31/555690231.db2.gz PICHBFNODAWKNA-QFEZKATASA-N 0 0 490.054 4.625 50 30 JJEARN CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 ZINC000020190052 555691218 /nfs/dbraw/zinc/69/12/18/555691218.db2.gz GRPSTGVYAYQQKG-XTZPKPCCSA-N 0 0 481.589 4.574 50 30 JJEARN C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 ZINC000014133265 555701027 /nfs/dbraw/zinc/70/10/27/555701027.db2.gz XDZHAMMQRAWGDT-UHFFFAOYSA-N 0 0 480.590 4.648 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)nnc1-c1ccncc1 ZINC000014142263 555707870 /nfs/dbraw/zinc/70/78/70/555707870.db2.gz BARCFTLXNSMSJY-LJQANCHMSA-N 0 0 498.612 4.748 50 30 JJEARN CN1CCc2nc(SCCS(=O)(=O)c3ccc(Cl)cc3)c(C#N)c(-c3ccsc3)c2C1 ZINC000020230586 555721051 /nfs/dbraw/zinc/72/10/51/555721051.db2.gz QAZFZCYJJZHQEX-UHFFFAOYSA-N 0 0 490.075 4.889 50 30 JJEARN CCOc1cc(C#N)ccc1OCC(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000010908818 555746641 /nfs/dbraw/zinc/74/66/41/555746641.db2.gz OCYSKOSRETVOGQ-UHFFFAOYSA-N 0 0 470.504 4.644 50 30 JJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000020322648 555771104 /nfs/dbraw/zinc/77/11/04/555771104.db2.gz DEPDDYJSUMFXTB-IQGLISFBSA-N 0 0 463.505 4.868 50 30 JJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000020322653 555771121 /nfs/dbraw/zinc/77/11/21/555771121.db2.gz DEPDDYJSUMFXTB-CJAUYULYSA-N 0 0 463.505 4.868 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(N2CCOCC2)cc1 ZINC000020323384 555771729 /nfs/dbraw/zinc/77/17/29/555771729.db2.gz SPFKMJUUKTXMJA-ZBLYBZFDSA-N 0 0 490.575 4.587 50 30 JJEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 ZINC000012140041 555916460 /nfs/dbraw/zinc/91/64/60/555916460.db2.gz KYBZHCDMGGODKI-UHFFFAOYSA-N 0 0 488.594 4.755 50 30 JJEARN C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000012140077 555916698 /nfs/dbraw/zinc/91/66/98/555916698.db2.gz CTIBQJNASBXXFC-MRXNPFEDSA-N 0 0 457.621 4.704 50 30 JJEARN COc1cccc([C@@H](CN2CCN(C(=O)C3CCCCC3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000022655648 555941216 /nfs/dbraw/zinc/94/12/16/555941216.db2.gz CFLCEGRJDJMUIV-HHHXNRCGSA-N 0 0 461.606 4.549 50 30 JJEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](Sc3ccc(N)cc3)C1=O)C[C@H](c1ccccc1)CC2 ZINC000022868849 555962798 /nfs/dbraw/zinc/96/27/98/555962798.db2.gz GFQDEZXFVGTVAX-OPAMFIHVSA-N 0 0 459.596 4.899 50 30 JJEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCc4ccccc4C3)o2)cc1 ZINC000012421329 555979147 /nfs/dbraw/zinc/97/91/47/555979147.db2.gz PSJIUZBWARWDKE-UHFFFAOYSA-N 0 0 484.581 4.597 50 30 JJEARN C=CCn1c(Cc2csc(NC(=O)c3sc4nc(C5CC5)nc(C)c4c3C)n2)n[nH]c1=S ZINC000023041950 556001382 /nfs/dbraw/zinc/00/13/82/556001382.db2.gz ULVNHGMCLUKJLF-UHFFFAOYSA-N 0 0 483.648 4.925 50 30 JJEARN N#CCCN(C(=O)CSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1)c1ccc(F)cc1 ZINC000012535189 556007543 /nfs/dbraw/zinc/00/75/43/556007543.db2.gz ATYLJKMELYEZCW-QFIPXVFZSA-N 0 0 464.566 4.907 50 30 JJEARN COc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2C#N)cc1 ZINC000015838501 556021909 /nfs/dbraw/zinc/02/19/09/556021909.db2.gz WYPZJQCPVCDLGK-UHFFFAOYSA-N 0 0 486.553 4.712 50 30 JJEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)Cc4cccc5ccccc54)CC3)o2)cc1 ZINC000015840298 556023428 /nfs/dbraw/zinc/02/34/28/556023428.db2.gz QJIAOEOXXDLYPE-SDNWHVSQSA-N 0 0 478.552 4.770 50 30 JJEARN N#CCc1ccc(OC[C@H](O)CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)cc1 ZINC000012548961 556028066 /nfs/dbraw/zinc/02/80/66/556028066.db2.gz IQBGOCGXSQUPNA-HNNXBMFYSA-N 0 0 482.509 4.778 50 30 JJEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nnc(-c3cccs3)o2)c1C#N ZINC000012557445 556045519 /nfs/dbraw/zinc/04/55/19/556045519.db2.gz TVEWDPJCJQTTEO-UHFFFAOYSA-N 0 0 453.524 4.947 50 30 JJEARN COc1cccc([C@H](CN2CCN(C(=O)c3ccccc3Cl)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023431224 556056021 /nfs/dbraw/zinc/05/60/21/556056021.db2.gz JNTIWVPOPWTFBZ-MHZLTWQESA-N 0 0 490.003 4.936 50 30 JJEARN CCN1CCN(C(=O)CCc2ccc(-c3ccc(C)cc3C)n2-c2ccc(CC#N)cc2)CC1 ZINC000023435228 556057590 /nfs/dbraw/zinc/05/75/90/556057590.db2.gz INPTXAZYQMTOOK-UHFFFAOYSA-N 0 0 454.618 4.924 50 30 JJEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(C#N)cc2)c1 ZINC000012565218 556062148 /nfs/dbraw/zinc/06/21/48/556062148.db2.gz FCLHNBFNYQYXJZ-UHFFFAOYSA-N 0 0 482.945 4.821 50 30 JJEARN C=CCn1c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)nc2sc(C)c(C)c2c1=O ZINC000012749153 556107974 /nfs/dbraw/zinc/10/79/74/556107974.db2.gz PLSDAEHXEVLHOX-JOCHJYFZSA-N 0 0 499.658 4.638 50 30 JJEARN N#CCn1c(CN(Cc2cccs2)C[C@H]2CCCO2)nc2scc(-c3ccccc3)c2c1=O ZINC000023982572 556110043 /nfs/dbraw/zinc/11/00/43/556110043.db2.gz QCXNSCKTMLYPPR-LJQANCHMSA-N 0 0 476.627 4.891 50 30 JJEARN N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000023989937 556114119 /nfs/dbraw/zinc/11/41/19/556114119.db2.gz GOTIGLJSNZOYLR-UHFFFAOYSA-N 0 0 471.582 4.537 50 30 JJEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)n1 ZINC000024284836 556128411 /nfs/dbraw/zinc/12/84/11/556128411.db2.gz RRWOQEPRUHMWOM-KRWDZBQOSA-N 0 0 463.481 4.508 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000016713641 556154358 /nfs/dbraw/zinc/15/43/58/556154358.db2.gz ZARKIWULFHTGQY-AREMUKBSSA-N 0 0 487.552 4.807 50 30 JJEARN CCOc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)=C(O)C(=O)N1Cc1ccncc1 ZINC000016750460 556156823 /nfs/dbraw/zinc/15/68/23/556156823.db2.gz ZQVZJQMGRNZHRN-NSYGIPOTSA-N 0 0 470.525 4.582 50 30 JJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 ZINC000016890282 556170870 /nfs/dbraw/zinc/17/08/70/556170870.db2.gz HCCTZOHTNWMTHJ-UHFFFAOYSA-N 0 0 472.570 4.845 50 30 JJEARN CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)n(-c2ccccc2F)n1 ZINC000025148930 556188433 /nfs/dbraw/zinc/18/84/33/556188433.db2.gz LMSZBLFNIRYDAO-UHFFFAOYSA-N 0 0 454.461 4.979 50 30 JJEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccc4c(c2)OCO4)C2=C(CCCC2=O)N3)cc1 ZINC000017041767 556208438 /nfs/dbraw/zinc/20/84/38/556208438.db2.gz ZSNGKQIYWMNEQU-OAQYLSRUSA-N 0 0 473.554 4.664 50 30 JJEARN Cc1nc(NC(=S)NC(=O)C(C)C)sc1C(=O)C=Cc1cccc(Br)c1 ZINC000025585524 556226755 /nfs/dbraw/zinc/22/67/55/556226755.db2.gz NRAFOYSMRCJGBE-BQYQJAHWSA-N 0 0 452.399 4.579 50 30 JJEARN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1 ZINC000017160109 556229321 /nfs/dbraw/zinc/22/93/21/556229321.db2.gz ZFHDWHXOXINKMF-XMMPIXPASA-N 0 0 457.530 4.598 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CN1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)CCCCC2 ZINC000013058549 556253957 /nfs/dbraw/zinc/25/39/57/556253957.db2.gz LTFGRUIPSDGSNJ-UHFFFAOYSA-N 0 0 497.974 4.717 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000026459119 556254468 /nfs/dbraw/zinc/25/44/68/556254468.db2.gz KMQOZYFETNCONA-HSZRJFAPSA-N 0 0 481.476 4.613 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000026458942 556254579 /nfs/dbraw/zinc/25/45/79/556254579.db2.gz NPTYKQYJCFRHTF-QHCPKHFHSA-N 0 0 465.477 4.995 50 30 JJEARN N#CCCNS(=O)(=O)c1ccc(C(=O)OCCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1 ZINC000013062305 556257438 /nfs/dbraw/zinc/25/74/38/556257438.db2.gz TUFSUIBQJSYOCB-UHFFFAOYSA-N 0 0 498.551 4.926 50 30 JJEARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)cc2)C1 ZINC000018024134 556277662 /nfs/dbraw/zinc/27/76/62/556277662.db2.gz XUOHMOJQNJOAFK-YESZJQIVSA-N 0 0 471.648 4.663 50 30 JJEARN Cc1cc(Br)ccc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000027497026 556280768 /nfs/dbraw/zinc/28/07/68/556280768.db2.gz SDZNYCYRXBDQDS-QQNJPBSNSA-N 0 0 472.338 4.507 50 30 JJEARN Cc1cc(Br)ccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21 ZINC000027497022 556280860 /nfs/dbraw/zinc/28/08/60/556280860.db2.gz SDZNYCYRXBDQDS-ZQFKLAOWSA-N 0 0 472.338 4.507 50 30 JJEARN COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccccc3OC)S/C2=N\c2ccccc2)cc1 ZINC000027522572 556286391 /nfs/dbraw/zinc/28/63/91/556286391.db2.gz JMTZPNMVOWVZSO-CSGLMTGXSA-N 0 0 489.597 4.907 50 30 JJEARN O=S(=O)(/N=C(/NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)c1ccc(Cl)cc1 ZINC000027528489 556290714 /nfs/dbraw/zinc/29/07/14/556290714.db2.gz JIXYWSHDUYLFKV-UHFFFAOYSA-N 0 0 484.986 4.607 50 30 JJEARN COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3ccc(C(C)=O)cc3)cc2)c1 ZINC000018143021 556293686 /nfs/dbraw/zinc/29/36/86/556293686.db2.gz XAADGUNUIQVTJW-PFONDFGASA-N 0 0 450.516 4.507 50 30 JJEARN COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000027547368 556294843 /nfs/dbraw/zinc/29/48/43/556294843.db2.gz DBASCMNRVWSMLK-QHCPKHFHSA-N 0 0 450.510 4.783 50 30 JJEARN S=C(SCC(=NNc1ccccc1)c1ccc(Br)cc1)N1CCOCC1 ZINC000018194802 556301957 /nfs/dbraw/zinc/30/19/57/556301957.db2.gz ASBKJKQFSWKBCB-PYCFMQQDSA-N 0 0 450.427 4.616 50 30 JJEARN CCN(CC)c1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)cc1 ZINC000018198879 556306218 /nfs/dbraw/zinc/30/62/18/556306218.db2.gz VOAXYYRMUDIKRI-QHCPKHFHSA-N 0 0 460.607 4.834 50 30 JJEARN CCN(CC)c1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)cc1 ZINC000018198877 556306230 /nfs/dbraw/zinc/30/62/30/556306230.db2.gz VOAXYYRMUDIKRI-HSZRJFAPSA-N 0 0 460.607 4.834 50 30 JJEARN CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000013108744 556306544 /nfs/dbraw/zinc/30/65/44/556306544.db2.gz YFTOELIGAXOBNZ-UHFFFAOYSA-N 0 0 455.461 4.837 50 30 JJEARN O=C1N/C(=N\N=C\c2cccc(Br)c2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000018209103 556310045 /nfs/dbraw/zinc/31/00/45/556310045.db2.gz MBTDVYAWXIOOKB-WPZNHYQYSA-N 0 0 470.364 4.928 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000027988012 556311364 /nfs/dbraw/zinc/31/13/64/556311364.db2.gz JBHUQRQPJNFCRG-VWLOTQADSA-N 0 0 497.588 4.662 50 30 JJEARN CC1=C(C(=O)OC(C)C)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019227890 556335937 /nfs/dbraw/zinc/33/59/37/556335937.db2.gz ZLXPUIUWBLVWNR-FQEVSTJZSA-N 0 0 476.367 4.733 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(I)c1 ZINC000019313879 556340136 /nfs/dbraw/zinc/34/01/36/556340136.db2.gz NYVBSPBIIQVZRP-VGOFRKELSA-N 0 0 499.348 4.826 50 30 JJEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019314648 556340535 /nfs/dbraw/zinc/34/05/35/556340535.db2.gz KNCJYEWLYSHVAT-XMMPIXPASA-N 0 0 490.512 4.671 50 30 JJEARN C=CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)nnc1-c1cccnc1 ZINC000013128218 556346748 /nfs/dbraw/zinc/34/67/48/556346748.db2.gz RETRGXDCIAXOMU-JOCHJYFZSA-N 0 0 484.585 4.898 50 30 JJEARN COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC ZINC000013130901 556356507 /nfs/dbraw/zinc/35/65/07/556356507.db2.gz UXPJQPODQDLGGD-YXLFCKQPSA-N 0 0 454.519 4.958 50 30 JJEARN Cc1cccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C#N)nc3ccccc3c2=O)c1 ZINC000013130929 556356765 /nfs/dbraw/zinc/35/67/65/556356765.db2.gz OGYGBPYFJIAEMS-UHFFFAOYSA-N 0 0 460.946 4.950 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCCCC3 ZINC000013134161 556361660 /nfs/dbraw/zinc/36/16/60/556361660.db2.gz UYJHMLUJRMUBIE-OAHLLOKOSA-N 0 0 497.642 4.803 50 30 JJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 ZINC000019760869 556366801 /nfs/dbraw/zinc/36/68/01/556366801.db2.gz GQPKQMMTUQDVGD-ZBLYBZFDSA-N 0 0 473.569 4.956 50 30 JJEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnnn3-c3ccc(OC)cc3)sc2C1 ZINC000013137245 556367667 /nfs/dbraw/zinc/36/76/67/556367667.db2.gz UHDCRDZBFIVVMZ-OAHLLOKOSA-N 0 0 496.662 4.876 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000019770930 556368478 /nfs/dbraw/zinc/36/84/78/556368478.db2.gz KPGWFRLQVMWSOB-XDHUDOTRSA-N 0 0 450.966 4.941 50 30 JJEARN Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C3CC3)nc3sc4c(c3c2=O)CCCC4)cc1 ZINC000013137873 556369050 /nfs/dbraw/zinc/36/90/50/556369050.db2.gz PEROTEJBQLPIME-VWLOTQADSA-N 0 0 478.643 4.535 50 30 JJEARN O=C1C(=CNCCc2c[nH]c3ccccc23)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000019818040 556384854 /nfs/dbraw/zinc/38/48/54/556384854.db2.gz ZRXOMABEDWDRJR-ZXGJNYTGSA-N 0 0 455.465 4.972 50 30 JJEARN Fc1cnc(N=NCc2ccc(OCc3ccc(Cl)cc3Cl)cc2)nc1N1CCOCC1 ZINC000032170370 556433167 /nfs/dbraw/zinc/43/31/67/556433167.db2.gz ZGIYSWYDGHUNNP-PPDIBHTLSA-N 0 0 476.339 4.784 50 30 JJEARN C=CCSc1ccccc1NC(=O)Cn1c2ccccc2c2nc(-c3ccc(OC)cc3)nn2c1=O ZINC000032739546 556479599 /nfs/dbraw/zinc/47/95/99/556479599.db2.gz GTDRMTRDKQPBFI-UHFFFAOYSA-N 0 0 497.580 4.637 50 30 JJEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)nc1C ZINC000032760408 556487805 /nfs/dbraw/zinc/48/78/05/556487805.db2.gz OVADQTNRCFYOEZ-UHFFFAOYSA-N 0 0 486.623 4.713 50 30 JJEARN CCOC(=O)c1cc2c(N)c(C(=O)Nc3sc4c(c3C#N)CCCCC4)sc2nc1C ZINC000032929382 556545570 /nfs/dbraw/zinc/54/55/70/556545570.db2.gz IKCMCKWSQHEOCO-UHFFFAOYSA-N 0 0 454.577 4.818 50 30 JJEARN COc1ccc(NC(=NC(=O)c2ccc(C)cc2)NCCc2c[nH]c3ccccc23)cc1OC ZINC000032943114 556553579 /nfs/dbraw/zinc/55/35/79/556553579.db2.gz UYCMVMVUXQVPSY-UHFFFAOYSA-N 0 0 456.546 4.934 50 30 biogenic JJEARN COc1ccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943176 556553940 /nfs/dbraw/zinc/55/39/40/556553940.db2.gz PMRNRSFCEMGLKD-UHFFFAOYSA-N 0 0 469.545 4.576 50 30 biogenic JJEARN CCOc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCCc1c[nH]c2ccccc12 ZINC000032943231 556554134 /nfs/dbraw/zinc/55/41/34/556554134.db2.gz BNPDDZSETBEEGY-UHFFFAOYSA-N 0 0 470.529 4.736 50 30 JJEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1Cl ZINC000008443465 569590560 /nfs/dbraw/zinc/59/05/60/569590560.db2.gz UZPGLFCFUUFFOB-FVDSYPCUSA-N 0 0 489.963 4.804 50 30 JJEARN COc1cc(OC)c(OC)cc1/C=C1\CCC/C(=C/c2cc(OC)c(OC)cc2OC)C1=O ZINC000008454820 569591403 /nfs/dbraw/zinc/59/14/03/569591403.db2.gz QOQLPPVRTBCSGN-VRNBXGKJSA-N 0 0 454.519 4.958 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)N2CCc3ccccc3C2)nc2scc(-c3ccco3)c2c1=O ZINC000008668800 569592839 /nfs/dbraw/zinc/59/28/39/569592839.db2.gz JAQZHSLONMOBBO-MRXNPFEDSA-N 0 0 477.611 4.970 50 30 JJEARN c1ccc(Nc2nc(N=NCc3cccc(Oc4ccccc4)c3)nc(N3CCOCC3)n2)cc1 ZINC000008695513 569593666 /nfs/dbraw/zinc/59/36/66/569593666.db2.gz XMHXHMDXKAZDCN-ZXVVBBHZSA-N 0 0 467.533 4.690 50 30 JJEARN N#CCn1c(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2scc(-c3ccccc3)c2c1=O ZINC000057332271 569598890 /nfs/dbraw/zinc/59/88/90/569598890.db2.gz QHVSODAZGFRBCM-OAQYLSRUSA-N 0 0 484.581 4.757 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2ccc(Cl)cc2C)c1C ZINC000032971745 569603916 /nfs/dbraw/zinc/60/39/16/569603916.db2.gz VNGYOAFBJHAOEB-UHFFFAOYSA-N 0 0 484.000 4.897 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2cccc(C)c2C)c1C ZINC000032971740 569603942 /nfs/dbraw/zinc/60/39/42/569603942.db2.gz FCGDWPKWYIORBB-UHFFFAOYSA-N 0 0 463.582 4.552 50 30 JJEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(Cl)cc1)NCc1c(C)nn(C)c1C ZINC000032972265 569604124 /nfs/dbraw/zinc/60/41/24/569604124.db2.gz IXFWFHUBTNRHJX-UHFFFAOYSA-N 0 0 460.365 4.750 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Br)Nc2ccccc2OC)c1C ZINC000032972135 569604162 /nfs/dbraw/zinc/60/41/62/569604162.db2.gz MLJWWIMKPCWAAF-UHFFFAOYSA-N 0 0 484.398 4.689 50 30 JJEARN COc1ccc(C)cc1NC(=NC(=O)c1cccc(Br)c1)NCc1c(C)nn(C)c1C ZINC000032972623 569604374 /nfs/dbraw/zinc/60/43/74/569604374.db2.gz AGMFKUSLXSFVBR-UHFFFAOYSA-N 0 0 484.398 4.515 50 30 JJEARN CCOc1cc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccccc2)cc(OCC)c1OCC ZINC000032972539 569604375 /nfs/dbraw/zinc/60/43/75/569604375.db2.gz DZRGZYZBOLITSG-UHFFFAOYSA-N 0 0 493.608 4.631 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C)c(F)c1)Nc1cccc(Br)c1 ZINC000032972663 569604429 /nfs/dbraw/zinc/60/44/29/569604429.db2.gz JWAQGJRNCFXOPC-UHFFFAOYSA-N 0 0 472.362 4.645 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(F)cc2)Nc2cccc(SC)c2)c1C ZINC000032973364 569604815 /nfs/dbraw/zinc/60/48/15/569604815.db2.gz NVKNDURDSYOYHX-UHFFFAOYSA-N 0 0 453.587 4.821 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(F)c2)Nc2cccc(SC)c2)c1C ZINC000032973365 569604818 /nfs/dbraw/zinc/60/48/18/569604818.db2.gz YRINJJFEFSCLSF-UHFFFAOYSA-N 0 0 453.587 4.821 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2Br)Nc2ccccc2OC)c1C ZINC000032973326 569604836 /nfs/dbraw/zinc/60/48/36/569604836.db2.gz MRPMZPOXVSWXDK-UHFFFAOYSA-N 0 0 498.425 4.732 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2cccc(Br)c2)c1C ZINC000032973472 569604916 /nfs/dbraw/zinc/60/49/16/569604916.db2.gz ULSKDHHBYHDUDT-UHFFFAOYSA-N 0 0 468.399 4.723 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCCc2c(C)nn(C)c2C)Nc2ccc(C)cc2)cc1OCC ZINC000032973594 569605101 /nfs/dbraw/zinc/60/51/01/569605101.db2.gz PZWLFYAHFIBASS-UHFFFAOYSA-N 0 0 477.609 4.583 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc(F)c1 ZINC000032973734 569605151 /nfs/dbraw/zinc/60/51/51/569605151.db2.gz PMBZHYZCKPFKDM-UHFFFAOYSA-N 0 0 461.463 4.635 50 30 JJEARN CCOC(=O)c1ccc(N2C=C(C(=O)c3ccc(OCC)cc3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984311 569607393 /nfs/dbraw/zinc/60/73/93/569607393.db2.gz OGZFLJRVVOFYIC-UHFFFAOYSA-N 0 0 477.538 4.912 50 30 JJEARN CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(OC)cc3)S(=O)(=O)c3ccccc32)c1 ZINC000032984200 569607394 /nfs/dbraw/zinc/60/73/94/569607394.db2.gz FAEFISNOFFWBFG-UHFFFAOYSA-N 0 0 463.511 4.522 50 30 JJEARN CCOc1ccc(C(=O)C2=CN(c3ccc(OC)cc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984448 569607496 /nfs/dbraw/zinc/60/74/96/569607496.db2.gz MNZJSFVWHXCPFP-UHFFFAOYSA-N 0 0 453.491 4.883 50 30 JJEARN COc1ccc(C(=O)C2=CN(c3ccc(OC)c(OC)c3)c3cc(F)ccc3S2(=O)=O)cc1OC ZINC000032984508 569607601 /nfs/dbraw/zinc/60/76/01/569607601.db2.gz PHRYKILESDNZLF-UHFFFAOYSA-N 0 0 499.516 4.510 50 30 JJEARN COc1cc([C@@H]2C(=C(O)C3CC3)C(=O)C(=O)N2c2ccc(OC(F)F)cc2)ccc1OC(F)F ZINC000062621077 569613524 /nfs/dbraw/zinc/61/35/24/569613524.db2.gz RCEFRQKQPQOLMC-GOSISDBHSA-N 0 0 481.398 4.777 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1sc2ncccc2c1N ZINC000064370131 569616655 /nfs/dbraw/zinc/61/66/55/569616655.db2.gz HSYBAZOTTSXREV-UHFFFAOYSA-N 0 0 450.593 4.671 50 30 JJEARN COc1ccccc1C(=O)N1CCN(c2oc(-c3ccc(COc4ccc(C)cc4)o3)nc2C#N)CC1 ZINC000033011587 569617155 /nfs/dbraw/zinc/61/71/55/569617155.db2.gz CBJWGSCIGOQEEJ-UHFFFAOYSA-N 0 0 498.539 4.665 50 30 JJEARN CCOC(=O)c1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(Cl)cc43)CC2)c1 ZINC000064473832 569618025 /nfs/dbraw/zinc/61/80/25/569618025.db2.gz BXDMGTBDLCKXFG-UHFFFAOYSA-N 0 0 462.937 4.792 50 30 JJEARN C=CCc1cccc([C@@H]2OC(c3ccc(NC(=O)c4ccc(C)cc4)cc3)=NN2C(C)=O)c1O ZINC000064567360 569619688 /nfs/dbraw/zinc/61/96/88/569619688.db2.gz WYSCGFBXHQMXDH-MHZLTWQESA-N 0 0 455.514 4.921 50 30 JJEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cc(OC)c(OC)c(OC)c2)ccc1O ZINC000033026443 569621355 /nfs/dbraw/zinc/62/13/55/569621355.db2.gz OFMVWKUXRVOWOF-OYLFLEFRSA-N 0 0 492.528 4.681 50 30 JJEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2cc(Cl)ccc2C)c1C ZINC000064813763 569632025 /nfs/dbraw/zinc/63/20/25/569632025.db2.gz LWLCHSZOBUYPBR-UHFFFAOYSA-N 0 0 461.953 4.504 50 30 JJEARN COc1ccc(NS(=O)(=O)c2cccc(C(=O)/C=C3/N(C)c4ccccc4C3(C)C)c2)cc1 ZINC000033788922 569635147 /nfs/dbraw/zinc/63/51/47/569635147.db2.gz YILFQKQASQFNAI-KOEQRZSOSA-N 0 0 462.571 4.990 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000033834190 569635870 /nfs/dbraw/zinc/63/58/70/569635870.db2.gz FFDBPDWHVJDZLB-OAEOJWKDSA-N 0 0 475.541 4.655 50 30 JJEARN CCc1ccc(CNC(=O)c2cccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)c2)cc1 ZINC000064838434 569637049 /nfs/dbraw/zinc/63/70/49/569637049.db2.gz JSJCREJWVKILEM-UHFFFAOYSA-N 0 0 468.582 4.505 50 30 JJEARN Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)C=Cc3ccc4c(c3)OCO4)c3cc(Cl)ccc32)cc1 ZINC000033911340 569637448 /nfs/dbraw/zinc/63/74/48/569637448.db2.gz GXRQGPNCRKJRHK-YIXIQFHRSA-N 0 0 475.928 4.784 50 30 JJEARN C=CCNC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1 ZINC000065059868 569654932 /nfs/dbraw/zinc/65/49/32/569654932.db2.gz HMSSXAUQWNDZIH-UHFFFAOYSA-N 0 0 465.575 4.789 50 30 JJEARN COc1cccc(Oc2nc(N3CCCCC3)nc3c2CN(Cc2cccc(C#N)c2)CC3)c1 ZINC000034755843 569656269 /nfs/dbraw/zinc/65/62/69/569656269.db2.gz CDMBHSRTBNENDD-UHFFFAOYSA-N 0 0 455.562 4.698 50 30 JJEARN COc1ccc2c(c1)C(N1CCN(C(=O)c3cccc(C#N)c3)[C@@H](C)C1)=Nc1ccccc1O2 ZINC000034813211 569662275 /nfs/dbraw/zinc/66/22/75/569662275.db2.gz LXPKDPQCINEGTQ-SFHVURJKSA-N 0 0 452.514 4.597 50 30 JJEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)Nc1ccc(OC)cc1 ZINC000034835919 569665111 /nfs/dbraw/zinc/66/51/11/569665111.db2.gz XFODTFQOIGBASI-UHFFFAOYSA-N 0 0 461.562 4.888 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2nc(N3CCCCC3)sc2c1=O ZINC000065320117 569674521 /nfs/dbraw/zinc/67/45/21/569674521.db2.gz KUUZXOYHYMCMGQ-UHFFFAOYSA-N 0 0 490.054 4.722 50 30 JJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2nc(N3CCCCC3)sc2c1=O ZINC000065320149 569674530 /nfs/dbraw/zinc/67/45/30/569674530.db2.gz ZIIKUSMWYHEPII-UHFFFAOYSA-N 0 0 483.663 4.685 50 30 JJEARN COc1cc([C@H]2[C@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc(OC)c1OC ZINC000035366008 569682759 /nfs/dbraw/zinc/68/27/59/569682759.db2.gz NJKVAFLMZSCYOK-ARNLJNQMSA-N 0 0 471.557 4.855 50 30 JJEARN COC(=O)[C@]1(C#N)[C@H](c2ccco2)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]21 ZINC000035369307 569682867 /nfs/dbraw/zinc/68/28/67/569682867.db2.gz IBEJKUWPZOCXIB-QTZVNIFKSA-N 0 0 473.916 4.748 50 30 JJEARN Cc1ccc(OCc2nc(C#N)c(NC[C@@H](c3ccc(Cl)cc3)N3CCOCC3)o2)c(C)c1 ZINC000035672060 569706334 /nfs/dbraw/zinc/70/63/34/569706334.db2.gz CYRVAXSHFPOWDF-QFIPXVFZSA-N 0 0 466.969 4.881 50 30 JJEARN Cc1ccccc1OCc1nc(C#N)c(NC[C@H](c2ccc(Cl)cc2)N2CCOCC2)o1 ZINC000035671842 569706338 /nfs/dbraw/zinc/70/63/38/569706338.db2.gz WEOXGHBLAXIXOL-OAQYLSRUSA-N 0 0 452.942 4.573 50 30 JJEARN COc1ccc(/C(=N/NS(=O)(=O)c2ccc(C)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000081935129 569707999 /nfs/dbraw/zinc/70/79/99/569707999.db2.gz OEPWEVGDGNZUQG-DIBXZPPDSA-N 0 0 483.899 4.802 50 30 JJEARN CCN(CC)C(=O)c1ccc2oc(CN3CCN(C(=O)Nc4cccc(Cl)c4C)CC3)nc2c1 ZINC000082087984 569708158 /nfs/dbraw/zinc/70/81/58/569708158.db2.gz FDHFVMAACCWVOQ-UHFFFAOYSA-N 0 0 484.000 4.635 50 30 JJEARN Cc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCCc2c[nH]c3ccccc23)c1C ZINC000085581383 569711020 /nfs/dbraw/zinc/71/10/20/569711020.db2.gz WGNVLDSIDOYJED-UHFFFAOYSA-N 0 0 454.530 4.954 50 30 JJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)cc1OC ZINC000086057363 569717322 /nfs/dbraw/zinc/71/73/22/569717322.db2.gz OUTPGDDNTAXRRD-MRXNPFEDSA-N 0 0 483.977 4.763 50 30 JJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccc(Cl)cc4)[nH]c(=O)c32)cc1OC ZINC000086057547 569717442 /nfs/dbraw/zinc/71/74/42/569717442.db2.gz FKSDWQQUXKIWCV-QGZVFWFLSA-N 0 0 483.977 4.763 50 30 JJEARN CCCc1nc2c(c(C)nn2-c2ccccc2)c(N2CCCN(C(=O)Nc3cccc(C#N)c3)CC2)n1 ZINC000035908711 569724283 /nfs/dbraw/zinc/72/42/83/569724283.db2.gz VFXMYLYECPEMOP-UHFFFAOYSA-N 0 0 494.603 4.692 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000095532318 569725512 /nfs/dbraw/zinc/72/55/12/569725512.db2.gz PZCROHBLMVQSNO-OAQYLSRUSA-N 0 0 486.355 4.867 50 30 JJEARN N#Cc1cccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccc(F)cc3)cc2)c1 ZINC000095545967 569727023 /nfs/dbraw/zinc/72/70/23/569727023.db2.gz JIAZXSCWGCBRMV-UHFFFAOYSA-N 0 0 485.544 4.544 50 30 JJEARN CCCCCCCc1ccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2-c2ccc(OC)cc2)cc1 ZINC000095597862 569727977 /nfs/dbraw/zinc/72/79/77/569727977.db2.gz PBMOLYCLNKJFIE-UHFFFAOYSA-N 0 0 499.615 4.864 50 30 JJEARN COc1cc2c(nc(SCc3ccc(C#N)cc3)n(-c3cccc(C)c3)c2=O)c(OC)c1OC ZINC000035924804 569728312 /nfs/dbraw/zinc/72/83/12/569728312.db2.gz OPINUTVDBPOYFZ-UHFFFAOYSA-N 0 0 473.554 4.884 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(CC)cc2)cc1 ZINC000095875809 569729232 /nfs/dbraw/zinc/72/92/32/569729232.db2.gz KMMKCGVFCCZHFH-VWLOTQADSA-N 0 0 471.557 4.679 50 30 JJEARN C=CCn1c(CN(C(=O)Nc2ccc(C)cc2)C(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000096211115 569738224 /nfs/dbraw/zinc/73/82/24/569738224.db2.gz QHIWBPLXQBSPOQ-UHFFFAOYSA-N 0 0 466.607 4.794 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccccc1)C(=O)c1ccccc1Cl ZINC000096280002 569740041 /nfs/dbraw/zinc/74/00/41/569740041.db2.gz YQBPJHDGHKYJKL-UHFFFAOYSA-N 0 0 470.960 5.460 50 30 JJEARN C=CCOc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)cc1 ZINC000097756810 569745813 /nfs/dbraw/zinc/74/58/13/569745813.db2.gz MVVYZRCGIVFREX-AREMUKBSSA-N 0 0 457.526 4.874 50 30 JJEARN CCCCCCCCCn1c(N=NC(CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000097944167 569746722 /nfs/dbraw/zinc/74/67/22/569746722.db2.gz QOMOICOIXRDUEX-RRAHZORUSA-N 0 0 452.603 4.790 50 30 JJEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl ZINC000097950677 569747084 /nfs/dbraw/zinc/74/70/84/569747084.db2.gz RJOXWBURXSCGOE-QGZVFWFLSA-N 0 0 482.861 4.933 50 30 JJEARN CCCCCCCNC(=O)c1c(N)n(-c2cc(OC)ccc2OC)c2nc3ccccc3nc21 ZINC000097952676 569747418 /nfs/dbraw/zinc/74/74/18/569747418.db2.gz QRPVSFHFDOPRQB-UHFFFAOYSA-N 0 0 461.566 4.873 50 30 JJEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000097953027 569747456 /nfs/dbraw/zinc/74/74/56/569747456.db2.gz GIKJFGDQMYSGTC-VWLOTQADSA-N 0 0 486.678 4.931 50 30 JJEARN CCCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(C)cc2)n(C)c1=O ZINC000097954444 569747694 /nfs/dbraw/zinc/74/76/94/569747694.db2.gz ZYDCSWUOGYPQOY-FQEVSTJZSA-N 0 0 451.615 4.744 50 30 JJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000097966997 569748079 /nfs/dbraw/zinc/74/80/79/569748079.db2.gz LDCVCJUYQHQLMI-RUZDIDTESA-N 0 0 487.556 4.515 50 30 JJEARN CC(=O)C(N=Nc1ccccc1C)=C(C)NCCNC(C)=C(N=Nc1ccccc1C)C(C)=O ZINC000097968518 569748086 /nfs/dbraw/zinc/74/80/86/569748086.db2.gz DRQMNKDRMPJMLP-CYDKASLLSA-N 0 0 460.582 4.639 50 30 JJEARN O=C1c2ccccc2C(=O)N1C[C@@](F)(C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F ZINC000097976931 569748352 /nfs/dbraw/zinc/74/83/52/569748352.db2.gz DGNOUFPDDDUHDB-LLVKDONJSA-N 0 0 461.202 4.929 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1cccc(OCC)c1)C(=O)c1ccc(F)cc1 ZINC000036042548 569753949 /nfs/dbraw/zinc/75/39/49/569753949.db2.gz GXEVYYAANZAUHV-UHFFFAOYSA-N 0 0 498.558 5.344 50 30 JJEARN CCOC(=O)[C@@]([N-]c1ccc(F)cc1F)(NC(=O)c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000100229568 569755996 /nfs/dbraw/zinc/75/59/96/569755996.db2.gz RBRAJNZADJGKJA-QGZVFWFLSA-N 0 0 470.316 4.647 50 30 JJEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cc(Cl)cc(Cl)c3)S2)c1 ZINC000100248470 569756226 /nfs/dbraw/zinc/75/62/26/569756226.db2.gz RVBQMHIVTDPUKR-OVJLLXBISA-N 0 0 452.363 4.982 50 30 JJEARN CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(CC)C2=O)cc1OCC ZINC000100298695 569756978 /nfs/dbraw/zinc/75/69/78/569756978.db2.gz HJZSWTXWFOSIBK-KWZOLKRCSA-N 0 0 454.548 4.651 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100346003 569757809 /nfs/dbraw/zinc/75/78/09/569757809.db2.gz WBBRAAAPNWXDOB-XTXDOFFSSA-N 0 0 456.454 4.786 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCCC1)Cc1ccc(F)cc1 ZINC000036312947 569760440 /nfs/dbraw/zinc/76/04/40/569760440.db2.gz MDUDCYKJMXEIEG-DEOSSOPVSA-N 0 0 465.569 4.647 50 30 JJEARN CC1(C)CC(=O)C(=CNCC2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C(=O)C1 ZINC000100460400 569761748 /nfs/dbraw/zinc/76/17/48/569761748.db2.gz AOHIIBOSYBACKK-UHFFFAOYSA-N 0 0 452.382 4.669 50 30 JJEARN CCCCCCCCCn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100527615 569763792 /nfs/dbraw/zinc/76/37/92/569763792.db2.gz DAEWISSLPNGONV-YUMHPJSZSA-N 0 0 458.994 4.663 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000100553964 569764469 /nfs/dbraw/zinc/76/44/69/569764469.db2.gz KFKLRBZMOXBICU-KBMIEXCESA-N 0 0 476.529 4.918 50 30 JJEARN C=CCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCCCCCCC)C1=O ZINC000100854845 569772414 /nfs/dbraw/zinc/77/24/14/569772414.db2.gz GLJJAEWETLCZIR-FBMGVBCBSA-N 0 0 456.637 4.854 50 30 JJEARN COc1cc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4Cl)nc3NC3=C2C(=O)CCC3)ccc1O ZINC000100885217 569774218 /nfs/dbraw/zinc/77/42/18/569774218.db2.gz OATIGDYYXJZBSP-FQEVSTJZSA-N 0 0 495.988 4.994 50 30 JJEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 ZINC000100914885 569775549 /nfs/dbraw/zinc/77/55/49/569775549.db2.gz COVIEYRRXPUUBC-NJYVYQBISA-N 0 0 498.457 4.703 50 30 JJEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)C(c1ccccc1)c1ccccc1 ZINC000036476373 569776257 /nfs/dbraw/zinc/77/62/57/569776257.db2.gz RJOSAUVMFRMSOC-UHFFFAOYSA-N 0 0 461.587 4.708 50 30 JJEARN CCCCOc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(CC)C2=O)cc1OC ZINC000100973777 569778298 /nfs/dbraw/zinc/77/82/98/569778298.db2.gz WSWYNQRICLCGFW-VLYZUMCXSA-N 0 0 492.594 4.694 50 30 JJEARN CCCCCOc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3ccccc3)N(CC)C2=O)cc1OC ZINC000100973494 569778341 /nfs/dbraw/zinc/77/83/41/569778341.db2.gz IGBQRPQCTMCZLX-WFXBMRRRSA-N 0 0 488.631 4.945 50 30 JJEARN Cc1cc2c(c(Br)c1)NC(=O)/C2=C1\S/C(=N/c2cccc(Cl)c2C)NC1=O ZINC000100986958 569778591 /nfs/dbraw/zinc/77/85/91/569778591.db2.gz NMKVFRILODTWPF-PEZBUJJGSA-N 0 0 462.756 4.933 50 30 JJEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)o1 ZINC000036628905 569779285 /nfs/dbraw/zinc/77/92/85/569779285.db2.gz IRUXPOOJXGHVDY-SDNWHVSQSA-N 0 0 470.573 4.985 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)[C@H]2c1cccs1 ZINC000037100386 569781304 /nfs/dbraw/zinc/78/13/04/569781304.db2.gz NUFFTVBPQZOHBP-GKVSMKOHSA-N 0 0 465.619 4.660 50 30 JJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)cc1 ZINC000101101287 569782942 /nfs/dbraw/zinc/78/29/42/569782942.db2.gz QLUCUNLTYUHSKA-MRJHHRETSA-N 0 0 463.331 4.774 50 30 JJEARN COc1ccc(CCn2cnc3c(c2=N)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)O3)cc1OC ZINC000101170854 569785889 /nfs/dbraw/zinc/78/58/89/569785889.db2.gz FAEBHHJVRHAZPS-XMMPIXPASA-N 0 0 485.584 4.790 50 30 JJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000101294324 569790115 /nfs/dbraw/zinc/79/01/15/569790115.db2.gz JEFLSTJLACALOR-CJJGVWJISA-N 0 0 483.520 4.645 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000101294202 569790130 /nfs/dbraw/zinc/79/01/30/569790130.db2.gz BREPUYJROJMVCA-NYSCORLISA-N 0 0 474.538 4.658 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CC3)N2[C@H]1c1ccc(C)cc1C ZINC000101384905 569795471 /nfs/dbraw/zinc/79/54/71/569795471.db2.gz NWQLFZLONLHWBV-QHCPKHFHSA-N 0 0 451.592 4.524 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@H](C)CC)N2[C@@H]1c1ccccc1Cl ZINC000101389729 569795817 /nfs/dbraw/zinc/79/58/17/569795817.db2.gz VZIPGUDXTWMLSM-SPLOXXLWSA-N 0 0 459.999 4.949 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC(C)C)N2[C@H]1c1cc(C)ccc1C ZINC000101392085 569796088 /nfs/dbraw/zinc/79/60/88/569796088.db2.gz PUEUWRLNHNBJQF-QHCPKHFHSA-N 0 0 453.608 4.770 50 30 JJEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2 ZINC000037604585 569798547 /nfs/dbraw/zinc/79/85/47/569798547.db2.gz YGXSEPSNKGAQTL-ZEQRLZLVSA-N 0 0 452.570 4.806 50 30 JJEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@H](c2ccccc2)N(C(=O)C(C)C)CC3)o1 ZINC000037604947 569798672 /nfs/dbraw/zinc/79/86/72/569798672.db2.gz FUMXJQMTJPMDHO-SANMLTNESA-N 0 0 458.558 4.905 50 30 JJEARN COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3ccc(C(C)=O)cc3)cc2)c1 ZINC000101496789 569800722 /nfs/dbraw/zinc/80/07/22/569800722.db2.gz XAADGUNUIQVTJW-CCEZHUSRSA-N 0 0 450.516 4.507 50 30 JJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2cc(OC)c(O)c(OC)c2)C1=O ZINC000101647585 569802314 /nfs/dbraw/zinc/80/23/14/569802314.db2.gz RYTYCYJUNBVKME-YVLHZVERSA-N 0 0 461.923 4.606 50 30 JJEARN CN1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)S/C1=N/c1ccc(N2CCOCC2)cc1 ZINC000101645561 569802319 /nfs/dbraw/zinc/80/23/19/569802319.db2.gz BPRQSMHENKSILB-WFFFFOTMSA-N 0 0 470.554 4.889 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000102010114 569809069 /nfs/dbraw/zinc/80/90/69/569809069.db2.gz SAZLSIQUBWVOIE-OHOZJJFFSA-N 0 0 481.589 4.574 50 30 JJEARN Cn1c(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)nc2ccccc21 ZINC000102055136 569809192 /nfs/dbraw/zinc/80/91/92/569809192.db2.gz IVPKNLASMIHFQI-SNVBAGLBSA-N 0 0 459.215 4.547 50 30 JJEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102169962 569810566 /nfs/dbraw/zinc/81/05/66/569810566.db2.gz KOCXXDARUWASGQ-NXLSWJSLSA-N 0 0 487.512 4.647 50 30 JJEARN CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(-c3ccc(OC(C)=O)cc3)cc2)cc1 ZINC000039589209 569810963 /nfs/dbraw/zinc/81/09/63/569810963.db2.gz FVAMYCXJJWMITF-UHFFFAOYSA-N 0 0 486.524 4.781 50 30 JJEARN N#CCc1ccc(NC(=O)COC(=O)c2ccccc2Sc2ccc(Br)cn2)cc1 ZINC000040150407 569819625 /nfs/dbraw/zinc/81/96/25/569819625.db2.gz PVHACXNAUBHOPM-UHFFFAOYSA-N 0 0 482.359 4.857 50 30 JJEARN N#C[C@H](C(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc2ccccc2n1 ZINC000040150590 569819665 /nfs/dbraw/zinc/81/96/65/569819665.db2.gz ZGMCVFZYECNJRA-FQEVSTJZSA-N 0 0 451.448 4.982 50 30 JJEARN CC(C)(C)OC(=O)N1CCC(Nc2ccccc2)(C(=O)NCCSCc2ccccc2C#N)CC1 ZINC000040152775 569820288 /nfs/dbraw/zinc/82/02/88/569820288.db2.gz NKTOFPITTFTBPU-UHFFFAOYSA-N 0 0 494.661 4.789 50 30 JJEARN C=CCN(C(=S)Nc1ccc(C)cc1)[C@@H]1CC(=O)N(c2ccc(OCCCC)cc2)C1=O ZINC000102846445 569824285 /nfs/dbraw/zinc/82/42/85/569824285.db2.gz VXHRZFURZFXJBR-JOCHJYFZSA-N 0 0 451.592 4.691 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2[C@H]1c1ccc(C)cc1C ZINC000102850437 569824410 /nfs/dbraw/zinc/82/44/10/569824410.db2.gz WDDSSLDVVUCICP-VWLOTQADSA-N 0 0 488.613 4.709 50 30 JJEARN CCCCCCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H](C)CC)C[C@@H]1C ZINC000102992487 569830857 /nfs/dbraw/zinc/83/08/57/569830857.db2.gz KQFGJLKHMDWPKO-WRALFONMSA-N 0 0 457.659 4.559 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)SC(=Cc2ccc(O)c(O)c2)C1=O ZINC000103192160 569833738 /nfs/dbraw/zinc/83/37/38/569833738.db2.gz GWNSDVULALNLHB-MHWRWJLKSA-N 0 0 451.422 4.660 50 30 JJEARN CCCCCCCC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccc(F)cc2)C1 ZINC000103208671 569833744 /nfs/dbraw/zinc/83/37/44/569833744.db2.gz GUUNFOPPBCMIFI-QPTUXGOLSA-N 0 0 473.633 4.582 50 30 JJEARN CCN(CC)C(=O)[C@@H]1CCCN(CN2c3ccccc3/C(=N/c3ccc4ccccc4c3)C2=O)C1 ZINC000103682274 569837031 /nfs/dbraw/zinc/83/70/31/569837031.db2.gz CFEXNGVBVNPICR-JVEWKGNHSA-N 0 0 468.601 4.845 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000103854626 569838467 /nfs/dbraw/zinc/83/84/67/569838467.db2.gz LEYBGICQBAQZDR-SBXHHDGASA-N 0 0 487.508 4.507 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2cccc(F)c2)cc1 ZINC000103854560 569838475 /nfs/dbraw/zinc/83/84/75/569838475.db2.gz OSSVFVIGRBEAOO-ZHHPLPSFSA-N 0 0 475.472 4.637 50 30 JJEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4cccc(OC)c4)cnn32)cc1 ZINC000044858884 569839514 /nfs/dbraw/zinc/83/95/14/569839514.db2.gz DQDVTHWUNZIDJG-XMMPIXPASA-N 0 0 472.545 4.811 50 30 JJEARN COc1cccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(O)cc2)c1 ZINC000044859274 569839569 /nfs/dbraw/zinc/83/95/69/569839569.db2.gz BQDMYFJCXNNWCC-QHCPKHFHSA-N 0 0 458.518 4.508 50 30 JJEARN COc1cccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(O)cc2)c1 ZINC000044859277 569839597 /nfs/dbraw/zinc/83/95/97/569839597.db2.gz BQDMYFJCXNNWCC-HSZRJFAPSA-N 0 0 458.518 4.508 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000103998434 569839764 /nfs/dbraw/zinc/83/97/64/569839764.db2.gz CFBCXNWQPIYRQQ-ROBPHKHBSA-N 0 0 499.563 4.779 50 30 JJEARN CCCCCCCCNC(=O)/C(=C/c1ccc(OC(C)=O)c(OC)c1)NC(=O)c1ccccc1 ZINC000103998119 569839781 /nfs/dbraw/zinc/83/97/81/569839781.db2.gz QAEUSBMVXGDOGV-NKFKGCMQSA-N 0 0 466.578 4.868 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000104006085 569839827 /nfs/dbraw/zinc/83/98/27/569839827.db2.gz RYEZUCOQTXXEAO-FZIYRNTBSA-N 0 0 499.563 4.692 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 ZINC000104008366 569839883 /nfs/dbraw/zinc/83/98/83/569839883.db2.gz FQJSNKIXTNWOIX-KXCNXCNDSA-N 0 0 493.600 4.893 50 30 JJEARN CCOc1cc(C(=O)N=C(NCc2ccncc2)Nc2ccc(C)cc2)cc(OCC)c1OCC ZINC000045939795 569840361 /nfs/dbraw/zinc/84/03/61/569840361.db2.gz DBTRZUAWLYQQLQ-UHFFFAOYSA-N 0 0 476.577 4.984 50 30 JJEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000104120612 569841210 /nfs/dbraw/zinc/84/12/10/569841210.db2.gz MCKPAYHUTOXDQZ-NRFANRHFSA-N 0 0 463.493 4.998 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2cccnc2)Nc2cccc(Br)c2)cc1 ZINC000046128540 569844870 /nfs/dbraw/zinc/84/48/70/569844870.db2.gz SLXSJPDULBDTMH-UHFFFAOYSA-N 0 0 453.340 4.641 50 30 JJEARN N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@@H](C(=O)NC3CCCCC3)[C@@H]2C1 ZINC000104919797 569847204 /nfs/dbraw/zinc/84/72/04/569847204.db2.gz FRYPORHIGFIBRE-RDGATRHJSA-N 0 0 482.550 4.893 50 30 JJEARN CC[C@@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 ZINC000049625220 569849732 /nfs/dbraw/zinc/84/97/32/569849732.db2.gz FWWGAEHCRFPKBR-MSGLPKEPSA-N 0 0 469.589 4.619 50 30 JJEARN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000137908967 569865449 /nfs/dbraw/zinc/86/54/49/569865449.db2.gz GRHRDDLVMYFUJB-RBZQAINGSA-N 0 0 485.565 4.558 50 30 JJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000169693525 569871477 /nfs/dbraw/zinc/87/14/77/569871477.db2.gz GZDYJSCEGYKXBI-STJTYLQHSA-N 0 0 479.495 4.660 50 30 JJEARN N#Cc1c(N)nc2sc(C(=O)Nc3ccc(C(F)(F)F)cn3)c(N)c2c1-c1ccccc1 ZINC000215708473 569877490 /nfs/dbraw/zinc/87/74/90/569877490.db2.gz SGKKRBDZTQNBGJ-UHFFFAOYSA-N 0 0 454.437 4.665 50 30 JJEARN N#Cc1cc2c(nc1SCC(=O)OC1CCN(C(=O)Nc3ccccc3)CC1)CCCCC2 ZINC000215747434 569877678 /nfs/dbraw/zinc/87/76/78/569877678.db2.gz DTNVLWFLBQDSCC-UHFFFAOYSA-N 0 0 464.591 4.554 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccc(OC)cc5c3=O)CC(=O)O4)C2=O)cc1 ZINC000217693030 569881043 /nfs/dbraw/zinc/88/10/43/569881043.db2.gz AWVHHTYYWOKNCS-MRKHCSQQSA-N 0 0 496.471 4.867 50 30 JJEARN C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2cc(C)n(CCc3ccc(O)cc3)c(=O)c21 ZINC000217981808 569882280 /nfs/dbraw/zinc/88/22/80/569882280.db2.gz XWRFXMWLTYXCAK-JOCHJYFZSA-N 0 0 475.541 4.510 50 30 JJEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)c1OC ZINC000218055097 569882510 /nfs/dbraw/zinc/88/25/10/569882510.db2.gz ZALLULYLHSCKSX-OMMIQNFISA-N 0 0 496.471 4.867 50 30 JJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccccc2OC)CC(=O)O3)C1=O ZINC000218099525 569882714 /nfs/dbraw/zinc/88/27/14/569882714.db2.gz MGWBDWPZDVAEOQ-HUTJOEHLSA-N 0 0 488.492 4.778 50 30 JJEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCc1nc(-c2ccccc2Cl)no1 ZINC000218612243 569883509 /nfs/dbraw/zinc/88/35/09/569883509.db2.gz ZZLCRZUPBHAGTJ-UHFFFAOYSA-N 0 0 498.395 4.922 50 30 JJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000229940375 570042534 /nfs/dbraw/zinc/04/25/34/570042534.db2.gz ZZTRMSHAVDWZQF-HFVRXERVSA-N 0 0 480.388 4.948 50 30 JJEARN N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@@H](C(=O)NC3CCCCC3)[C@H]2C1 ZINC000230135208 570045708 /nfs/dbraw/zinc/04/57/08/570045708.db2.gz FRYPORHIGFIBRE-RCZVLFRGSA-N 0 0 482.550 4.893 50 30 JJEARN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2C)cc1 ZINC000238950798 570048346 /nfs/dbraw/zinc/04/83/46/570048346.db2.gz ZPEIYUMLGKDPBB-GVAUOCQISA-N 0 0 499.592 4.867 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(Cl)cc1 ZINC000239173768 570049193 /nfs/dbraw/zinc/04/91/93/570049193.db2.gz OPWQPYNFLDJXTE-VQUVXCFPSA-N 0 0 471.981 4.829 50 30 JJEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000239310496 570050758 /nfs/dbraw/zinc/05/07/58/570050758.db2.gz IMNFLFPNACHJLM-VABKMULXSA-N 0 0 487.350 4.756 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C(F)(F)F)cc1 ZINC000239433114 570052170 /nfs/dbraw/zinc/05/21/70/570052170.db2.gz XFSTXMVKJPURGL-YIILKADPSA-N 0 0 491.506 4.804 50 30 JJEARN CCCCOc1cccc(N2C(=NC(=O)[C@H](CC)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000245256866 570060518 /nfs/dbraw/zinc/06/05/18/570060518.db2.gz UIVBODYCOITOQR-FBDJMZIBSA-N 0 0 486.659 4.661 50 30 JJEARN CCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H]1CC[C@H](NC(=O)c2ccc(OC)cc2)CC1 ZINC000245327423 570065290 /nfs/dbraw/zinc/06/52/90/570065290.db2.gz JETGOTMWWRJYGN-LSQMVHIFSA-N 0 0 485.669 4.594 50 30 JJEARN CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc(OC)cc1 ZINC000252594488 570084309 /nfs/dbraw/zinc/08/43/09/570084309.db2.gz BSKROCSJHFIUCX-RZZJTRJGSA-N 0 0 480.327 4.629 50 30 JJEARN COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@](C#N)(C(N)=O)[C@H]3C=Cc4cc(C)ccc4N32)c1 ZINC000252430678 570080410 /nfs/dbraw/zinc/08/04/10/570080410.db2.gz DFLVXCCHPVUQQK-DAMQTCOWSA-N 0 0 497.982 4.903 50 30 JJEARN CC(=NN=C1NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S1)c1ccc(Br)s1 ZINC000252591197 570084073 /nfs/dbraw/zinc/08/40/73/570084073.db2.gz AYXMJMYLPHMNCR-ZDUSSCGKSA-N 0 0 485.816 4.504 50 30 JJEARN C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccccc3)N(CCOC)C2=O)cc1OC ZINC000252601231 570085030 /nfs/dbraw/zinc/08/50/30/570085030.db2.gz DYGMHQIOPVOCKJ-HYNSQCECSA-N 0 0 456.951 4.611 50 30 JJEARN COc1ccc(C=NNS(=O)(=O)c2ccccc2)cc1OCc1c(Cl)cccc1Cl ZINC000252603285 570085232 /nfs/dbraw/zinc/08/52/32/570085232.db2.gz FPZTZINXUTVBSE-UHFFFAOYSA-N 0 0 465.358 4.893 50 30 JJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)SC1=Nc1ccc(C)c(Cl)c1 ZINC000252603453 570085361 /nfs/dbraw/zinc/08/53/61/570085361.db2.gz FRLVPUOHVGALSI-HXUWFJFHSA-N 0 0 455.967 4.997 50 30 JJEARN O=C1Nc2c(cc(Br)cc2[N+](=O)[O-])C1=NN=C1CCCc2c3cc(Cl)ccc3[nH]c21 ZINC000252613252 570086291 /nfs/dbraw/zinc/08/62/91/570086291.db2.gz IZYVUNMCTBGMFV-UHFFFAOYSA-N 0 0 486.713 4.974 50 30 JJEARN COc1ccc(C(=NNS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1 ZINC000252620627 570087162 /nfs/dbraw/zinc/08/71/62/570087162.db2.gz MIENDESJFFOVSM-UHFFFAOYSA-N 0 0 452.576 4.769 50 30 JJEARN O=C1C(=Nc2ccc(Br)cc2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 ZINC000252622695 570087716 /nfs/dbraw/zinc/08/77/16/570087716.db2.gz OASNQIBLTDTCDZ-UHFFFAOYSA-N 0 0 489.417 4.692 50 30 JJEARN COc1ccc(-c2ccccc2)cc1N1C(=O)C[C@H](SC(=N)NN=Cc2ccc(Cl)cc2)C1=O ZINC000252622816 570087725 /nfs/dbraw/zinc/08/77/25/570087725.db2.gz ODLCGFCIBGULOT-QFIPXVFZSA-N 0 0 492.988 4.939 50 30 JJEARN C#CCOc1ccc(/C=C2\SC(=Nc3ccc(C(=O)OCC)cc3)N(C)C2=O)cc1Cl ZINC000252640924 570090479 /nfs/dbraw/zinc/09/04/79/570090479.db2.gz YYBICDODWLBJKS-VASVRFFCSA-N 0 0 454.935 4.763 50 30 JJEARN COc1ccc(Br)cc1CN=Nc1nc(Nc2ccccc2)nc(-n2nc(C)cc2C)n1 ZINC000252642287 570090554 /nfs/dbraw/zinc/09/05/54/570090554.db2.gz ZKSJIFBAYDKRGZ-UHFFFAOYSA-N 0 0 493.369 4.635 50 30 JJEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000252679532 570094318 /nfs/dbraw/zinc/09/43/18/570094318.db2.gz NTIQDVXBXGAVJL-SYHBSSCQSA-N 0 0 480.649 4.747 50 30 JJEARN COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCCO3)C4=O)cc1OC ZINC000253398064 570096122 /nfs/dbraw/zinc/09/61/22/570096122.db2.gz BVWBMEVENGSPED-HUTJOEHLSA-N 0 0 486.476 4.532 50 30 JJEARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccccc23)C4=O)cc1O ZINC000253412814 570098089 /nfs/dbraw/zinc/09/80/89/570098089.db2.gz SDBKUPALWXFUDR-BTMMFNIDSA-N 0 0 467.477 4.950 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)c(Cl)c3)CC(=O)O4)C2=O)cc1O ZINC000253413859 570098306 /nfs/dbraw/zinc/09/83/06/570098306.db2.gz VWEMGESFDQWTEQ-ICFKLBPISA-N 0 0 464.857 4.817 50 30 JJEARN COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)OC(=Cc3ccco3)C5=O)c(=O)[nH]c2c1 ZINC000253623693 570105264 /nfs/dbraw/zinc/10/52/64/570105264.db2.gz HGUAHTAEYQRQAP-BYINCCNUSA-N 0 0 455.422 4.599 50 30 JJEARN C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccccc1 ZINC000257356891 570153553 /nfs/dbraw/zinc/15/35/53/570153553.db2.gz KYCCZIHTLYZNFV-IOHCNQPTSA-N 0 0 462.586 4.842 50 30 JJEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(OC)c3)CC(=O)O4)C2=O)cc1 ZINC000263585378 570171096 /nfs/dbraw/zinc/17/10/96/570171096.db2.gz HYQOMINVJCDEQP-YOYPMJMESA-N 0 0 456.450 4.539 50 30 JJEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C1=O)cn2C ZINC000263585663 570171245 /nfs/dbraw/zinc/17/12/45/570171245.db2.gz LESCYJHMIOLPMX-RLNKTFTISA-N 0 0 467.477 4.950 50 30 JJEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3ccc(OC)c(O)c3)CC(=O)O4)C1=O)cn2C ZINC000263585775 570171342 /nfs/dbraw/zinc/17/13/42/570171342.db2.gz MHYDNCVVMHIDNQ-FEIZOTCQSA-N 0 0 497.503 4.958 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc5ccccc5n(C)c3=O)CC(=O)O4)C2=O)cc1 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4.775 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002923083 194170256 /nfs/dbraw/zinc/17/02/56/194170256.db2.gz IBMKAPQNSFYRKU-DFBJGRDBSA-N 0 0 476.529 4.918 50 30 JJEARN COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3N2)cc1OC ZINC000003012472 194206194 /nfs/dbraw/zinc/20/61/94/194206194.db2.gz KBLGOEGKIHKVQN-XLIONFOSSA-N 0 0 471.439 4.685 50 30 JJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000003102800 194225798 /nfs/dbraw/zinc/22/57/98/194225798.db2.gz TYKJZILCBOKUTE-HSZRJFAPSA-N 0 0 486.565 4.949 50 30 JJEARN CCCCCn1c2nc3ccccc3nc2c(C#N)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003164589 194232768 /nfs/dbraw/zinc/23/27/68/194232768.db2.gz DCWTYJGLYVYPNK-UHFFFAOYSA-N 0 0 473.449 4.715 50 30 JJEARN O/N=C(\c1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000003116739 194227773 /nfs/dbraw/zinc/22/77/73/194227773.db2.gz WZNOMPBZYBJSKW-RWPZCVJISA-N 0 0 488.219 4.779 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N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1Cl ZINC000009283539 194657796 /nfs/dbraw/zinc/65/77/96/194657796.db2.gz DYSULFHJYBSTTM-UHFFFAOYSA-N 0 0 460.946 4.701 50 30 JJEARN Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000009283518 194657842 /nfs/dbraw/zinc/65/78/42/194657842.db2.gz JCTAYRQNAVKMGL-UHFFFAOYSA-N 0 0 477.735 4.867 50 30 JJEARN N#Cc1cc(Br)c(OC(=O)COc2ccc(Br)cc2)c(Br)c1 ZINC000009354714 194709618 /nfs/dbraw/zinc/70/96/18/194709618.db2.gz LGRGNQRXXYANDJ-UHFFFAOYSA-N 0 0 489.945 4.830 50 30 JJEARN C=CCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nnc1-c1ccc(OC)cc1 ZINC000009588874 194786835 /nfs/dbraw/zinc/78/68/35/194786835.db2.gz XLWDCWWYLKIKKE-UHFFFAOYSA-N 0 0 474.590 4.673 50 30 JJEARN CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 ZINC000009640201 194844187 /nfs/dbraw/zinc/84/41/87/194844187.db2.gz NRHSOURVAGJXIV-FQEVSTJZSA-N 0 0 480.615 4.887 50 30 JJEARN C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000009669503 194869269 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COc1ccccc1N(Cc1ccccc1C#N)S(=O)(=O)c1cc(NC(=O)C2CC2)ccc1C ZINC000012779087 195122900 /nfs/dbraw/zinc/12/29/00/195122900.db2.gz JSVIDTZSMFUORJ-UHFFFAOYSA-N 0 0 475.570 4.619 50 30 JJEARN CCCCCCOc1ccc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1OC ZINC000012849709 195153946 /nfs/dbraw/zinc/15/39/46/195153946.db2.gz VRYOFVAZCAKUGI-UHFFFAOYSA-N 0 0 475.593 4.656 50 30 JJEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(N3CCCC3=O)cc2)c1 ZINC000012872897 195164327 /nfs/dbraw/zinc/16/43/27/195164327.db2.gz QTPCZYJOHSRYOJ-UHFFFAOYSA-N 0 0 470.554 4.668 50 30 JJEARN N#Cc1c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)sc2c1CCCCC2 ZINC000020806521 195228654 /nfs/dbraw/zinc/22/86/54/195228654.db2.gz YEYYCHSEYGDNTQ-HXUWFJFHSA-N 0 0 451.592 4.826 50 30 JJEARN COc1cccc(-c2nc3ccccc3c3nnc(SCC(=O)Nc4cccc(C#N)c4)n32)c1 ZINC000021356499 195297488 /nfs/dbraw/zinc/29/74/88/195297488.db2.gz TYQHDDZCYNGNFI-UHFFFAOYSA-N 0 0 466.526 4.556 50 30 JJEARN N#Cc1cccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccccc3F)cc2)c1 ZINC000095544334 129905219 /nfs/dbraw/zinc/90/52/19/129905219.db2.gz LVDBLZAMRKMZTH-UHFFFAOYSA-N 0 0 485.544 4.544 50 30 JJEARN OC[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095681637 129919126 /nfs/dbraw/zinc/91/91/26/129919126.db2.gz CGRIOEGIXRPCJU-GSVOUGTGSA-N 0 0 494.141 4.739 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)C(=O)c1ccccc1F ZINC000096287573 130031239 /nfs/dbraw/zinc/03/12/39/130031239.db2.gz DAMCFGBVLVOLNC-JOCHJYFZSA-N 0 0 482.552 4.860 50 30 JJEARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C\C(=O)O[C@@H](C)C(=O)N(CCC#N)c1ccccc1 ZINC000096401088 130078168 /nfs/dbraw/zinc/07/81/68/130078168.db2.gz ZUKZCWSIPFNBEI-HWOXTHGCSA-N 0 0 480.927 4.865 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102432771 130130256 /nfs/dbraw/zinc/13/02/56/130130256.db2.gz XFAWVIVOBZIOKT-HOGKFDNTSA-N 0 0 493.357 4.865 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000102486165 130140288 /nfs/dbraw/zinc/14/02/88/130140288.db2.gz RWPXSUZSKJTTBX-JBCNATCCSA-N 0 0 464.543 4.712 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102489779 130143380 /nfs/dbraw/zinc/14/33/80/130143380.db2.gz AIBIWYFYTWGEFH-AYWGPLOBSA-N 0 0 474.469 4.628 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102499138 130153075 /nfs/dbraw/zinc/15/30/75/130153075.db2.gz WWJIPBRBWPWFMN-IUKMQXEJSA-N 0 0 488.540 4.510 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1Cl ZINC000102509273 130163481 /nfs/dbraw/zinc/16/34/81/130163481.db2.gz CTGQUBBSQAUENQ-YDJIHCHBSA-N 0 0 471.966 4.509 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000102530742 130184162 /nfs/dbraw/zinc/18/41/62/130184162.db2.gz ILYBECWGNTZGNN-AYWGPLOBSA-N 0 0 478.501 4.502 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)c(C)c1 ZINC000102542630 130198635 /nfs/dbraw/zinc/19/86/35/130198635.db2.gz QFVORKCJMPQSOY-MOBKVPTQSA-N 0 0 493.357 4.783 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000102556667 130206056 /nfs/dbraw/zinc/20/60/56/130206056.db2.gz HMBLIQOUNFAPOB-NPJIAGGLSA-N 0 0 488.540 4.510 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000102563146 130210845 /nfs/dbraw/zinc/21/08/45/130210845.db2.gz WXDYJORKHMUADT-IUKMQXEJSA-N 0 0 488.540 4.510 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102564559 130211910 /nfs/dbraw/zinc/21/19/10/130211910.db2.gz DJUBDMOXPJPVIA-BFLOGMOSSA-N 0 0 469.537 4.683 50 30 JJEARN C[C@@H]1C[C@H](C)CN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1 ZINC000102611593 130223348 /nfs/dbraw/zinc/22/33/48/130223348.db2.gz CNDWBKIYZKXJNT-RVSDAQEESA-N 0 0 458.967 4.571 50 30 JJEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccco3)cc2)c1 ZINC000102701369 130247084 /nfs/dbraw/zinc/24/70/84/130247084.db2.gz ZXFDARCGZGJXNP-CJJGVWJISA-N 0 0 497.551 4.876 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000102708061 130254390 /nfs/dbraw/zinc/25/43/90/130254390.db2.gz ICNPBLWZSJEDGC-SBXHHDGASA-N 0 0 458.514 4.501 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccs1 ZINC000102714813 130261151 /nfs/dbraw/zinc/26/11/51/130261151.db2.gz YNBSSKCMPIVEGH-ZHHPLPSFSA-N 0 0 463.555 4.704 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102729904 130273907 /nfs/dbraw/zinc/27/39/07/130273907.db2.gz VKZIXKMYQOUOSA-AYWGPLOBSA-N 0 0 462.502 4.715 50 30 JJEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccnc3)sc2c1 ZINC000102771471 130296905 /nfs/dbraw/zinc/29/69/05/130296905.db2.gz NQEBRQKVMMTXFO-PNHZJWGWSA-N 0 0 483.549 4.949 50 30 JJEARN CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2ccc(COCC(F)(F)F)cc2)c1 ZINC000102783943 130300457 /nfs/dbraw/zinc/30/04/57/130300457.db2.gz USFNHIJLEPAGTR-SGWCAAJKSA-N 0 0 497.539 4.611 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2)nc1C ZINC000102797508 130305967 /nfs/dbraw/zinc/30/59/67/130305967.db2.gz WUWHNCVUFLXQDR-NHFXJNLRSA-N 0 0 492.553 4.572 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102804058 130311787 /nfs/dbraw/zinc/31/17/87/130311787.db2.gz MEAOLPJFZXIHGW-MOBKVPTQSA-N 0 0 493.357 4.865 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc3ccccc32)cc1 ZINC000102857904 130327803 /nfs/dbraw/zinc/32/78/03/130327803.db2.gz YVUVKIJMGNLGAZ-IUKMQXEJSA-N 0 0 450.494 4.865 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000102860818 130332070 /nfs/dbraw/zinc/33/20/70/130332070.db2.gz LRVVKHCXFIHJHK-IUKMQXEJSA-N 0 0 489.572 4.583 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102874168 130346177 /nfs/dbraw/zinc/34/61/77/130346177.db2.gz BXPDRHIIVUFPDK-PLWHFILJSA-N 0 0 484.552 4.816 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000102894057 130376026 /nfs/dbraw/zinc/37/60/26/130376026.db2.gz VVLJFWVTZLUPCJ-SBXHHDGASA-N 0 0 475.928 4.776 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000102894059 130376210 /nfs/dbraw/zinc/37/62/10/130376210.db2.gz VVLJFWVTZLUPCJ-NXLSWJSLSA-N 0 0 475.928 4.776 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1)c1ccc(OCc2ccccc2)cc1 ZINC000102895742 130377859 /nfs/dbraw/zinc/37/78/59/130377859.db2.gz MFDIIUPDPFRGOW-CZNAVJSXSA-N 0 0 477.520 4.678 50 30 JJEARN C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)Cc1c(C)noc1C)C2 ZINC000012207982 518250656 /nfs/dbraw/zinc/25/06/56/518250656.db2.gz JTNFUCZNYHPMTD-UHFFFAOYSA-N 0 0 450.560 4.694 50 30 JJEARN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC ZINC000008437703 518315281 /nfs/dbraw/zinc/31/52/81/518315281.db2.gz JIGYMZDTEIRWBQ-WQRHYEAKSA-N 0 0 476.323 4.845 50 30 JJEARN C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000003770337 518321918 /nfs/dbraw/zinc/32/19/18/518321918.db2.gz KVLAZPAXPQHNKG-ZIRCPPMYSA-N 0 0 488.612 4.639 50 30 JJEARN C#CCOc1ccc([C@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)cc1 ZINC000020891461 518330576 /nfs/dbraw/zinc/33/05/76/518330576.db2.gz DYYKTGQRPJRUGD-RUZDIDTESA-N 0 0 481.581 4.733 50 30 JJEARN C/C(=N/NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1cccc(NC(=O)c2ccc(C)o2)c1 ZINC000020568835 518450558 /nfs/dbraw/zinc/45/05/58/518450558.db2.gz CTTIYBWWFPNUGN-ONUIUJJFSA-N 0 0 453.564 4.840 50 30 JJEARN C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1cccc(NC(=O)COc2ccc(Cl)cc2C)c1 ZINC000020572665 518452003 /nfs/dbraw/zinc/45/20/03/518452003.db2.gz FIPAVHJKHQMUKI-YUMHPJSZSA-N 0 0 489.956 4.508 50 30 JJEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(c4ccccc4)CC3)c(=O)oc2c1C ZINC000012324879 518615171 /nfs/dbraw/zinc/61/51/71/518615171.db2.gz XVVDASNNMKCBPJ-UHFFFAOYSA-N 0 0 460.574 4.646 50 30 JJEARN C=C(C)Cn1c(SCC(=O)N(CC)CC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002247822 518639563 /nfs/dbraw/zinc/63/95/63/518639563.db2.gz IJYCXMCJWGTTSA-UHFFFAOYSA-N 0 0 451.636 4.815 50 30 JJEARN C=CCC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)Cc1ccco1 ZINC000036309208 518713503 /nfs/dbraw/zinc/71/35/03/518713503.db2.gz CFXCUZZKMOLJSJ-BWKNWUBXSA-N 0 0 498.620 4.814 50 30 JJEARN C=CCC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036303806 518716296 /nfs/dbraw/zinc/71/62/96/518716296.db2.gz MKQOGTOWULTUOX-HSZRJFAPSA-N 0 0 465.594 4.757 50 30 JJEARN C=CCC[C@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1 ZINC000036207736 518724328 /nfs/dbraw/zinc/72/43/28/518724328.db2.gz NCILMKPMIPDJGC-IBGZPJMESA-N 0 0 485.650 4.844 50 30 JJEARN C=CCN(C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1nc2c(s1)CCCC2 ZINC000009127031 518734064 /nfs/dbraw/zinc/73/40/64/518734064.db2.gz HJNRKEGUQCITLG-UHFFFAOYSA-N 0 0 488.642 4.976 50 30 JJEARN C=CCN(C(=O)Cn1c2sc(C)c(C)c2c(=O)n(-c2ccc(Cl)cc2)c1=O)c1ccccc1 ZINC000009937762 518735885 /nfs/dbraw/zinc/73/58/85/518735885.db2.gz GHGVHDWDAKIVJW-UHFFFAOYSA-N 0 0 479.989 4.703 50 30 JJEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)cc1 ZINC000035765547 518744658 /nfs/dbraw/zinc/74/46/58/518744658.db2.gz GZXWQTUYRJVNJK-UHFFFAOYSA-N 0 0 464.537 4.522 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(=O)Cc1ccccc1 ZINC000036119748 518750633 /nfs/dbraw/zinc/75/06/33/518750633.db2.gz WOTQQPMFAGWHFW-DEOSSOPVSA-N 0 0 460.599 4.510 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)CC(C)C ZINC000036119274 518752229 /nfs/dbraw/zinc/75/22/29/518752229.db2.gz MXEIZJFPXQGGLY-JOCHJYFZSA-N 0 0 454.636 4.930 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C(=O)c1ccccc1 ZINC000036122147 518752928 /nfs/dbraw/zinc/75/29/28/518752928.db2.gz LMMHQRUPBRFLKD-QHCPKHFHSA-N 0 0 460.599 4.890 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)C(=O)C1CC1 ZINC000036116376 518753046 /nfs/dbraw/zinc/75/30/46/518753046.db2.gz KZWXTWTYDQFLFG-OAQYLSRUSA-N 0 0 459.011 4.639 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)Cc1ccccc1 ZINC000036120261 518753079 /nfs/dbraw/zinc/75/30/79/518753079.db2.gz UWIWGJXWOWPXIH-RUZDIDTESA-N 0 0 474.626 4.819 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)C1CCCC1 ZINC000036121280 518753767 /nfs/dbraw/zinc/75/37/67/518753767.db2.gz IIACAWVJSZNPFU-JOCHJYFZSA-N 0 0 456.583 4.597 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)C1CCCC1 ZINC000036121809 518753965 /nfs/dbraw/zinc/75/39/65/518753965.db2.gz BKCBPXPDWFCYLA-JOCHJYFZSA-N 0 0 456.583 4.597 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1C(C)C)C(=O)c1cccc(F)c1 ZINC000036042698 518791331 /nfs/dbraw/zinc/79/13/31/518791331.db2.gz PHJXYNVQFWMWLP-UHFFFAOYSA-N 0 0 473.545 4.545 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)OCCO3)c1 ZINC000003597954 518817783 /nfs/dbraw/zinc/81/77/83/518817783.db2.gz GQBZUORQACPVRI-UHFFFAOYSA-N 0 0 484.961 4.745 50 30 JJEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1 ZINC000002622265 518821320 /nfs/dbraw/zinc/82/13/20/518821320.db2.gz XHNSDIXWKWUPLY-UHFFFAOYSA-N 0 0 451.935 4.845 50 30 JJEARN C=CCN1C(=O)/C(=C\c2ccc(OCCOCCOc3ccc(C)cc3)cc2)SC1=S ZINC000008872465 518831802 /nfs/dbraw/zinc/83/18/02/518831802.db2.gz UTZFAXPBFLBNJW-OQKWZONESA-N 0 0 455.601 4.857 50 30 JJEARN C=CCN1C(=O)C(=Cc2ccc(OCc3ccccc3)c(Br)c2)C(=O)NC1=S ZINC000033293909 518833981 /nfs/dbraw/zinc/83/39/81/518833981.db2.gz OBUMEKDSVCZZCZ-WJDWOHSUSA-N 0 0 457.349 4.681 50 30 JJEARN C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1CN(C)Cc1ccccc1 ZINC000035991751 518838942 /nfs/dbraw/zinc/83/89/42/518838942.db2.gz UCHFYSJZELZXCE-QHCPKHFHSA-N 0 0 453.970 4.542 50 30 JJEARN C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1CN1CCCCC1 ZINC000035991194 518840399 /nfs/dbraw/zinc/84/03/99/518840399.db2.gz YMWSHHKALVECCK-HXUWFJFHSA-N 0 0 452.382 4.549 50 30 JJEARN C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1CN1CCCC[C@@H]1C ZINC000035991196 518841747 /nfs/dbraw/zinc/84/17/47/518841747.db2.gz AGSSNBZLRHGIIR-YCRPNKLZSA-N 0 0 466.409 4.937 50 30 JJEARN C=CCN1C(=O)[C@@H](Cc2ccc(Br)cc2)S/C1=N/N=C/c1ccc(N(C)C)cc1 ZINC000011565533 518843311 /nfs/dbraw/zinc/84/33/11/518843311.db2.gz NLAQGABMAHIAPH-WFMVVJRTSA-N 0 0 471.424 4.578 50 30 JJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCCC)cc2)S/C1=N\c1cccc(OC)c1 ZINC000009846383 518843407 /nfs/dbraw/zinc/84/34/07/518843407.db2.gz JSSAHRKJUWLRIF-MONKAWABSA-N 0 0 453.564 4.630 50 30 JJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(Cl)c1 ZINC000009850331 518845499 /nfs/dbraw/zinc/84/54/99/518845499.db2.gz HWTDGBPNQHEFEY-HGFVNXKRSA-N 0 0 471.966 4.663 50 30 JJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCCC)cc2)S/C1=N\c1cccc(OC)c1 ZINC000009846384 518846036 /nfs/dbraw/zinc/84/60/36/518846036.db2.gz JSSAHRKJUWLRIF-TYGLDRHGSA-N 0 0 453.564 4.630 50 30 JJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Br)cc1 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JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000016732459 519022820 /nfs/dbraw/zinc/02/28/20/519022820.db2.gz IQXGNPNFNUZMQX-IRLDBZIGSA-N 0 0 498.373 4.771 50 30 JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)c(C)c1 ZINC000009994514 519023414 /nfs/dbraw/zinc/02/34/14/519023414.db2.gz BQOSDPNSDBTPCR-RUZDIDTESA-N 0 0 470.525 4.742 50 30 JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(CC)cc2)cc1 ZINC000016732236 519023725 /nfs/dbraw/zinc/02/37/25/519023725.db2.gz IJUUZFFHGCKNOJ-VWLOTQADSA-N 0 0 454.526 4.987 50 30 JJEARN C=CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1 ZINC000064986208 519039462 /nfs/dbraw/zinc/03/94/62/519039462.db2.gz GXYCIHOZOGFUCD-XMMPIXPASA-N 0 0 498.988 4.808 50 30 JJEARN C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 ZINC000003643338 519061748 /nfs/dbraw/zinc/06/17/48/519061748.db2.gz GDGDOILIESTIFZ-FQEVSTJZSA-N 0 0 488.521 4.659 50 30 JJEARN C=CCOc1cccc2c1cc(C(=O)N1CCC[C@H](C(=O)OCC)C1)n2Cc1ccc(C)cc1 ZINC000035927706 519063839 /nfs/dbraw/zinc/06/38/39/519063839.db2.gz YPCKFBAIDWSWGL-QFIPXVFZSA-N 0 0 460.574 4.978 50 30 JJEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccccc1Cl)n2C ZINC000046017269 519073161 /nfs/dbraw/zinc/07/31/61/519073161.db2.gz XNCWHSAYUPFSLR-KRWDZBQOSA-N 0 0 467.978 4.765 50 30 JJEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(OCc2ccccc2Cl)cc1 ZINC000046017770 519079402 /nfs/dbraw/zinc/07/94/02/519079402.db2.gz XTUIJQQGHHJWDC-SFHVURJKSA-N 0 0 467.978 4.765 50 30 JJEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccccc1OCc1cccc(Cl)c1 ZINC000046017856 519079709 /nfs/dbraw/zinc/07/97/09/519079709.db2.gz VMAGVMWSGFCRJL-GOSISDBHSA-N 0 0 467.978 4.765 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Cl)OCO3)N(C(C)=O)c1ccccc1-2 ZINC000015015989 519092392 /nfs/dbraw/zinc/09/23/92/519092392.db2.gz FKZPTVCORACGTJ-OAQYLSRUSA-N 0 0 468.922 4.643 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@@H](/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccc(Br)cc1-2 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C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1C12CC3CC(CC(C3)C1)C2 ZINC000012379141 519226187 /nfs/dbraw/zinc/22/61/87/519226187.db2.gz RUKCLLWYOATQMT-UHFFFAOYSA-N 0 0 453.568 4.571 50 30 JJEARN C=CCn1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc2c3ccccc3[nH]c2c1=O ZINC000010245362 519227100 /nfs/dbraw/zinc/22/71/00/519227100.db2.gz MSNAROJAPFJKEO-UHFFFAOYSA-N 0 0 461.572 4.713 50 30 JJEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2sc(C)c(C)c2c1=O ZINC000003290800 519228287 /nfs/dbraw/zinc/22/82/87/519228287.db2.gz SZGADSGVAXLSOS-UHFFFAOYSA-N 0 0 470.645 4.804 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)nnc1[C@H]1COc2ccccc2O1 ZINC000009669983 519229937 /nfs/dbraw/zinc/22/99/37/519229937.db2.gz VUDJBSADIBJCLW-HXUWFJFHSA-N 0 0 492.523 4.932 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nnc1-c1ccccc1OC ZINC000008943218 519230401 /nfs/dbraw/zinc/23/04/01/519230401.db2.gz VSJLPXBJJCPZIA-LJQANCHMSA-N 0 0 466.607 4.712 50 30 JJEARN C=CCn1c(SCC(=O)c2c(C)[nH]c(C(=O)OCC)c2C)nc2sc3c(c2c1=O)CCCC3 ZINC000003165680 519230791 /nfs/dbraw/zinc/23/07/91/519230791.db2.gz CFQWKIQSFQQMIT-UHFFFAOYSA-N 0 0 485.631 4.619 50 30 JJEARN C=CCn1c(S[C@H](C(=O)N(C)C)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000009125943 519255088 /nfs/dbraw/zinc/25/50/88/519255088.db2.gz XWWPHJYVIPVINI-QRWLVFNGSA-N 0 0 453.633 4.690 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)CCC3)nnc1[C@@H]1COc2ccccc2O1 ZINC000009580084 519256294 /nfs/dbraw/zinc/25/62/94/519256294.db2.gz GFIHMUINPMSVPH-ZHRRBRCNSA-N 0 0 462.575 4.585 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc2cccc(OC)c2o1 ZINC000009303656 519256367 /nfs/dbraw/zinc/25/63/67/519256367.db2.gz CBUCRAVPURLEIS-CQSZACIVSA-N 0 0 478.530 4.734 50 30 JJEARN C=CCn1nc(SCC(=O)Nc2cccc(C)c2)n2c1nc1c(c2=O)C(C)(C)Cc2ccccc2-1 ZINC000015839523 519291624 /nfs/dbraw/zinc/29/16/24/519291624.db2.gz HFXZMCXYZREEBB-UHFFFAOYSA-N 0 0 485.613 4.617 50 30 JJEARN CC(=O)C1=C(C)N(CCc2ccccc2)C(=O)[C@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F ZINC000012402699 519366545 /nfs/dbraw/zinc/36/65/45/519366545.db2.gz UCPPGWPNTIHXEF-SANMLTNESA-N 0 0 486.534 4.963 50 30 JJEARN CC(=O)Nc1ccc(NC2=CC(=NS(=O)(=O)c3cc(C)c(C)cc3C)c3ccccc3C2=O)cc1 ZINC000017821008 519726316 /nfs/dbraw/zinc/72/63/16/519726316.db2.gz GEQJOLCTNNXKNK-BGABXYSRSA-N 0 0 487.581 4.941 50 30 JJEARN CC(=O)Oc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000001015760 519759342 /nfs/dbraw/zinc/75/93/42/519759342.db2.gz SSRHWHFZMMGASM-YMVPSHTBSA-N 0 0 459.527 4.777 50 30 JJEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009460854 519762225 /nfs/dbraw/zinc/76/22/25/519762225.db2.gz DBPSYQQBFACKLX-DEOSSOPVSA-N 0 0 487.512 4.803 50 30 JJEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 ZINC000002618048 519829091 /nfs/dbraw/zinc/82/90/91/519829091.db2.gz OGXSFUFJSWWJKL-QFIPXVFZSA-N 0 0 474.508 4.551 50 30 JJEARN CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000033354964 519990064 /nfs/dbraw/zinc/99/00/64/519990064.db2.gz BCBXIZVXFGHNKM-ZLNRFVROSA-N 0 0 480.646 4.518 50 30 biogenic JJEARN CCCCCCCCCCCCCCCCCCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000014285826 519997223 /nfs/dbraw/zinc/99/72/23/519997223.db2.gz HQHQCEKUGWOYPS-URBBEOKESA-N 0 0 495.705 4.528 50 30 JJEARN CCCCCCCN1C(=S)N(Cc2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000029748729 520051616 /nfs/dbraw/zinc/05/16/16/520051616.db2.gz QYWMZQCHCMNHOR-HSZRJFAPSA-N 0 0 495.645 4.770 50 30 JJEARN CCCCCN(C(=O)/C=C/c1ccc(OCC#N)c(OC)c1)c1nc(C)c(C(=O)OCC)s1 ZINC000011232874 520139793 /nfs/dbraw/zinc/13/97/93/520139793.db2.gz JWGMHDXRCBBYSL-ZRDIBKRKSA-N 0 0 471.579 4.776 50 30 JJEARN CCCCCN(CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)[C@H](C)CCC ZINC000048343198 520154088 /nfs/dbraw/zinc/15/40/88/520154088.db2.gz DZVDJWUEULWEMI-HXUWFJFHSA-N 0 0 464.676 4.557 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000010128064 520257812 /nfs/dbraw/zinc/25/78/12/520257812.db2.gz PBEHSIOTUKGCPW-GOSISDBHSA-N 0 0 471.435 4.543 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC[C@H]1CCCO1)[C@@H]2c1cccs1 ZINC000014606499 520264501 /nfs/dbraw/zinc/26/45/01/520264501.db2.gz NUFFTVBPQZOHBP-CRICUBBOSA-N 0 0 465.619 4.660 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@@H]2c1ccc(Cl)cc1 ZINC000009483074 520264881 /nfs/dbraw/zinc/26/48/81/520264881.db2.gz WONBMUZINCJVGA-AREMUKBSSA-N 0 0 480.008 4.815 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(COc4ccccc4)nc3c1[C@H]2c1ccccc1 ZINC000002408839 520269914 /nfs/dbraw/zinc/26/99/14/520269914.db2.gz ARCHQLMVWUGIEC-QFIPXVFZSA-N 0 0 452.514 4.871 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)C1CCCCC1)(C(F)(F)F)C(=O)N2Cc1ccccc1 ZINC000008769144 520287455 /nfs/dbraw/zinc/28/74/55/520287455.db2.gz WOMYBPIQAGJFNH-DEOSSOPVSA-N 0 0 462.512 4.670 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000004788754 520419454 /nfs/dbraw/zinc/41/94/54/520419454.db2.gz SAZLSIQUBWVOIE-CFJRQAHESA-N 0 0 481.589 4.574 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000016731178 520422019 /nfs/dbraw/zinc/42/20/19/520422019.db2.gz SSYHXWUDKPBEAQ-XMMPIXPASA-N 0 0 476.504 4.797 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009424058 520468010 /nfs/dbraw/zinc/46/80/10/520468010.db2.gz GFFMRZOELPOCND-HFJWLAOPSA-N 0 0 484.552 4.972 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000009043203 520469574 /nfs/dbraw/zinc/46/95/74/520469574.db2.gz PUEUOGSFYXPSBJ-VWLOTQADSA-N 0 0 489.572 4.739 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 ZINC000002759194 520495754 /nfs/dbraw/zinc/49/57/54/520495754.db2.gz JGSNIVRYUXLDDQ-RUZDIDTESA-N 0 0 465.521 4.944 50 30 JJEARN CCCCN(CCCC)c1nc2ccccc2nc1[C@H](C#N)C(=O)NCc1ccc(OC)cc1 ZINC000009345691 520497918 /nfs/dbraw/zinc/49/79/18/520497918.db2.gz KIEIZKUBVTZRHJ-QFIPXVFZSA-N 0 0 459.594 4.969 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001129883 520498158 /nfs/dbraw/zinc/49/81/58/520498158.db2.gz DFKOZCCNCLRCPQ-HXOBKFHXSA-N 0 0 450.466 4.659 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000844541 520498218 /nfs/dbraw/zinc/49/82/18/520498218.db2.gz LZPDBOMBWHFKGX-MHECFPHRSA-N 0 0 462.502 4.528 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OC)c(OCC)c1 ZINC000016688308 520504685 /nfs/dbraw/zinc/50/46/85/520504685.db2.gz JRKPAHKKOQRUNX-FQEVSTJZSA-N 0 0 453.922 4.879 50 30 JJEARN CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000009009344 520545086 /nfs/dbraw/zinc/54/50/86/520545086.db2.gz KFZAWYGJSXAKCC-QFIPXVFZSA-N 0 0 484.559 4.710 50 30 JJEARN CCOC(=O)C1=NN(c2ccccc2OC)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000009309407 520545808 /nfs/dbraw/zinc/54/58/08/520545808.db2.gz CIQZYYMPEIBFQU-QHCPKHFHSA-N 0 0 469.588 4.810 50 30 JJEARN CCCCN1C(=O)CC[C@@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1OC ZINC000021144021 520558624 /nfs/dbraw/zinc/55/86/24/520558624.db2.gz IOZBPYASKSZNSB-RDGATRHJSA-N 0 0 486.534 4.962 50 30 JJEARN CCCSc1nnc(NC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)ccc2C#N)s1 ZINC000008968615 520572810 /nfs/dbraw/zinc/57/28/10/520572810.db2.gz KXUPGYKQBWKTHY-UHFFFAOYSA-N 0 0 487.632 4.722 50 30 JJEARN CCC[C@@H](C)C(=O)N1CCN(C[C@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000022672964 520605593 /nfs/dbraw/zinc/60/55/93/520605593.db2.gz GPURDRPHBHGNAK-GIGWZHCTSA-N 0 0 488.676 4.997 50 30 JJEARN CCC[C@@H](C)C(=O)N1CCN(C[C@@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000022672956 520605759 /nfs/dbraw/zinc/60/57/59/520605759.db2.gz GPURDRPHBHGNAK-FUFSCUOVSA-N 0 0 488.676 4.997 50 30 JJEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@H]1c1cccc(Br)c1 ZINC000009008342 520649051 /nfs/dbraw/zinc/64/90/51/520649051.db2.gz YZYXDEMFBFSAOP-JBCNATCCSA-N 0 0 471.395 4.521 50 30 JJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000003073704 520699693 /nfs/dbraw/zinc/69/96/93/520699693.db2.gz KHNPSSAHWKAIEX-QFIPXVFZSA-N 0 0 457.567 4.660 50 30 JJEARN CCOC(=O)CN(C(=O)COc1nc(-c2cccs2)cc(-c2ccco2)c1C#N)c1ccccc1 ZINC000008637022 520722333 /nfs/dbraw/zinc/72/23/33/520722333.db2.gz KNNACEQXFGMQHQ-UHFFFAOYSA-N 0 0 487.537 4.917 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000004068017 520774012 /nfs/dbraw/zinc/77/40/12/520774012.db2.gz LOEAPQQSCGWDSM-JOCHJYFZSA-N 0 0 459.608 4.691 50 30 JJEARN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1O ZINC000009559967 520777501 /nfs/dbraw/zinc/77/75/01/520777501.db2.gz JPMIOTALOCHLIX-STQMWFEESA-N 0 0 462.365 4.619 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O ZINC000009113402 520781271 /nfs/dbraw/zinc/78/12/71/520781271.db2.gz OXXOALLMTDZTMY-AOMKIAJQSA-N 0 0 489.996 4.771 50 30 biogenic JJEARN CCN(CC)S(=O)(=O)c1ccc(C=CC(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1 ZINC000048307273 520790072 /nfs/dbraw/zinc/79/00/72/520790072.db2.gz SKBWECDJQKPQPX-GHXNOFRVSA-N 0 0 478.014 4.509 50 30 JJEARN CCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1OC)CC1(CCCCC1)O2 ZINC000020683040 520805177 /nfs/dbraw/zinc/80/51/77/520805177.db2.gz OBLBNSROILRWAS-SGWCAAJKSA-N 0 0 497.617 4.813 50 30 JJEARN CCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1cccc(OC)c1)CC1(CCCCC1)O2 ZINC000020682998 520806150 /nfs/dbraw/zinc/80/61/50/520806150.db2.gz IHOLLMLOJJZDSU-XAYXJRQQSA-N 0 0 497.617 4.813 50 30 JJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000016393886 520813467 /nfs/dbraw/zinc/81/34/67/520813467.db2.gz CCJBJDJRNYQRKF-GKVSMKOHSA-N 0 0 485.565 4.872 50 30 JJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(I)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019535506 520814935 /nfs/dbraw/zinc/81/49/35/520814935.db2.gz HRJBTCZTXKRKKF-LJQANCHMSA-N 0 0 479.358 4.847 50 30 JJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 ZINC000019781691 520818275 /nfs/dbraw/zinc/81/82/75/520818275.db2.gz ZIMSMXOLLAPVIU-QFIPXVFZSA-N 0 0 453.922 4.900 50 30 biogenic JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(CCCC2=O)N1 ZINC000001203313 520823631 /nfs/dbraw/zinc/82/36/31/520823631.db2.gz ITXVFIMQXIDQMQ-WNCULLNHSA-N 0 0 473.569 4.956 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000035828713 520823781 /nfs/dbraw/zinc/82/37/81/520823781.db2.gz UNFPRBDIAYBGBR-WVMBUTMQSA-N 0 0 494.569 4.740 50 30 JJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000001213147 520825606 /nfs/dbraw/zinc/82/56/06/520825606.db2.gz RHRZLSZWJLEFGE-VFNWGFHPSA-N 0 0 474.941 4.574 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000035828710 520825637 /nfs/dbraw/zinc/82/56/37/520825637.db2.gz UNFPRBDIAYBGBR-KDLAUNOPSA-N 0 0 494.569 4.740 50 30 JJEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000001213292 520827090 /nfs/dbraw/zinc/82/70/90/520827090.db2.gz CXTIYVYYLAAPQE-QFIPXVFZSA-N 0 0 452.894 4.960 50 30 JJEARN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)cc1 ZINC000021799820 520847378 /nfs/dbraw/zinc/84/73/78/520847378.db2.gz HDYFASUHHHPRPM-DHZHZOJOSA-N 0 0 462.937 4.731 50 30 JJEARN CCOc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1O ZINC000008872698 520853877 /nfs/dbraw/zinc/85/38/77/520853877.db2.gz HHSYCHVDYRFTEE-MFKUBSTISA-N 0 0 486.492 4.817 50 30 JJEARN CCOc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000011691973 520854801 /nfs/dbraw/zinc/85/48/01/520854801.db2.gz CONPMVRYDUEDTN-LQKURTRISA-N 0 0 450.502 4.700 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)c(OCC)c2)cc1C ZINC000009019422 520858753 /nfs/dbraw/zinc/85/87/53/520858753.db2.gz VPMSNTOWAIOQIU-VWLOTQADSA-N 0 0 497.588 4.893 50 30 JJEARN CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)c(OC)cc3OC)S2)cc1 ZINC000009311575 520861119 /nfs/dbraw/zinc/86/11/19/520861119.db2.gz ASYNKLCSDBTANL-VCHYOVAHSA-N 0 0 463.353 4.757 50 30 JJEARN CCOc1ccc(C(=O)N=C(Nc2cccc(C)c2)N2CCN(Cc3ccccc3F)CC2)cc1 ZINC000015729125 520874431 /nfs/dbraw/zinc/87/44/31/520874431.db2.gz URLXXWHEBSEDRY-UHFFFAOYSA-N 0 0 474.580 4.959 50 30 JJEARN CCN(CC)c1ccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000012349540 520922218 /nfs/dbraw/zinc/92/22/18/520922218.db2.gz WQMFCFTYRHLUBH-UUOWRZLLSA-N 0 0 488.588 4.937 50 30 JJEARN CCCC[C@H](CC)C(=O)N=C(NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1 ZINC000010059711 521153659 /nfs/dbraw/zinc/15/36/59/521153659.db2.gz FTPPGGDOOVXVPB-IBGZPJMESA-N 0 0 464.614 4.927 50 30 JJEARN CCOC(=O)[C@@](NC(=O)c1c(F)cccc1F)(Nc1ccc(C(F)(F)F)cc1)C(F)(F)F ZINC000003103259 521174065 /nfs/dbraw/zinc/17/40/65/521174065.db2.gz DKFOLVNYULJZIM-KRWDZBQOSA-N 0 0 470.316 4.647 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009424002 521238313 /nfs/dbraw/zinc/23/83/13/521238313.db2.gz PWIIEZYBDHOZMV-AREMUKBSSA-N 0 0 485.536 4.678 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OCC ZINC000016734506 521266585 /nfs/dbraw/zinc/26/65/85/521266585.db2.gz BCNJNDMDXHSRLX-DEOSSOPVSA-N 0 0 476.504 4.797 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000009272846 521266807 /nfs/dbraw/zinc/26/68/07/521266807.db2.gz QVWXVUVJZKUGEW-DEOSSOPVSA-N 0 0 467.562 4.653 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009014882 521481544 /nfs/dbraw/zinc/48/15/44/521481544.db2.gz GUSIFIORZZVTKM-QFIPXVFZSA-N 0 0 472.453 4.554 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009358211 521482716 /nfs/dbraw/zinc/48/27/16/521482716.db2.gz ZRNQPKGDTITSIH-DEOSSOPVSA-N 0 0 487.508 4.663 50 30 JJEARN CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000004788004 521579015 /nfs/dbraw/zinc/57/90/15/521579015.db2.gz GRPSTGVYAYQQKG-UIDQEFQQSA-N 0 0 481.589 4.574 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccccc2CC)c(C)n1 ZINC000032972978 521650613 /nfs/dbraw/zinc/65/06/13/521650613.db2.gz IURFRHGGLJBVOZ-UHFFFAOYSA-N 0 0 460.582 4.520 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2F)Nc2cccc(Br)c2)c(C)n1 ZINC000032973107 521650636 /nfs/dbraw/zinc/65/06/36/521650636.db2.gz WVAZRVSAMOOWJN-UHFFFAOYSA-N 0 0 472.362 4.901 50 30 JJEARN CCOCCC[NH+]=C(NCCSC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(=O)[O-])cc1 ZINC000065304873 521678114 /nfs/dbraw/zinc/67/81/14/521678114.db2.gz LBGZNMFIFORQGZ-UHFFFAOYSA-N 0 0 459.656 4.871 50 30 JJEARN CCS(=O)(=O)c1ccc2oc(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)nc2c1 ZINC000009373257 521691080 /nfs/dbraw/zinc/69/10/80/521691080.db2.gz MJSKEMSRRQPUKE-CIAFOILYSA-N 0 0 456.589 4.594 50 30 JJEARN COc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br ZINC000008916861 521777278 /nfs/dbraw/zinc/77/72/78/521777278.db2.gz HSXVGQOPPKDKKX-CIAFOILYSA-N 0 0 454.162 4.807 50 30 JJEARN COc1cc(/C=N/N2C(=O)/C(=C/c3cc(OC)c(O)cc3Cl)SC2=S)c(Cl)cc1O ZINC000015015723 521984254 /nfs/dbraw/zinc/98/42/54/521984254.db2.gz DSLWNXGZJGUNFS-OCGTYUBOSA-N 0 0 485.370 4.657 50 30 JJEARN COc1cc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2)cc(OC)c1OC ZINC000032943116 522052870 /nfs/dbraw/zinc/05/28/70/522052870.db2.gz NGISQBLBZJBDDT-UHFFFAOYSA-N 0 0 472.545 4.634 50 30 biogenic JJEARN COc1cc(C(=O)N2CCS/C2=N\CCc2ccccc2)ccc1OCc1c(C)noc1C ZINC000009613403 522088471 /nfs/dbraw/zinc/08/84/71/522088471.db2.gz WOYIBEGJUJVEEM-QPLCGJKRSA-N 0 0 465.575 4.667 50 30 JJEARN COc1cc(C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000010911896 522172020 /nfs/dbraw/zinc/17/20/20/522172020.db2.gz HKIHZHYAUJSKSD-FATZIPQQSA-N 0 0 489.912 4.649 50 30 JJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2C[C@@H](C)C[C@H](C)C2)C1=O ZINC000020649485 522818900 /nfs/dbraw/zinc/81/89/00/522818900.db2.gz IRLHZHXSGBQTOF-PGVWDIOUSA-N 0 0 453.535 4.512 50 30 biogenic JJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2C1=O ZINC000002412561 522821095 /nfs/dbraw/zinc/82/10/95/522821095.db2.gz FTUAVTSEULWLEK-MYKKPKGFSA-N 0 0 463.442 4.816 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000019771092 522880716 /nfs/dbraw/zinc/88/07/16/522880716.db2.gz DWXRCRJSKZWDSK-FYSMJZIKSA-N 0 0 467.949 4.892 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000000651773 522883342 /nfs/dbraw/zinc/88/33/42/522883342.db2.gz UAZDNJMTGTUBQX-MWTRTKDXSA-N 0 0 453.922 4.589 50 30 biogenic,in-vitro JJEARN COc1cc(OC)nc(Oc2ccccc2C(=O)ON=C(c2ccccc2)c2ccccc2)n1 ZINC000002122553 522890447 /nfs/dbraw/zinc/89/04/47/522890447.db2.gz SINULTCNXUQHFH-UHFFFAOYSA-N 0 0 455.470 4.896 50 30 JJEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)c(OC)cc1Br ZINC000016447589 522924669 /nfs/dbraw/zinc/92/46/69/522924669.db2.gz OADROWBLOMLGFM-WBVHZDCISA-N 0 0 470.363 4.779 50 30 JJEARN COc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000013552866 522934315 /nfs/dbraw/zinc/93/43/15/522934315.db2.gz ZUAJOJPWYWRXNU-UPCLLVRISA-N 0 0 462.502 4.673 50 30 JJEARN COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC(C)=O ZINC000009130355 522956694 /nfs/dbraw/zinc/95/66/94/522956694.db2.gz MGHJJFQLBUDRDB-VWLOTQADSA-N 0 0 478.545 4.792 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000009272364 523279203 /nfs/dbraw/zinc/27/92/03/523279203.db2.gz VNDMCSKGDHUXFB-DEOSSOPVSA-N 0 0 451.563 4.953 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000015229526 523280690 /nfs/dbraw/zinc/28/06/90/523280690.db2.gz GWPUKTRKGAWPLV-HSZRJFAPSA-N 0 0 482.533 4.553 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000016806149 523283061 /nfs/dbraw/zinc/28/30/61/523283061.db2.gz ZFDRTVVVBNRQFQ-XDHUDOTRSA-N 0 0 463.574 4.922 50 30 JJEARN COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 ZINC000014606092 523325180 /nfs/dbraw/zinc/32/51/80/523325180.db2.gz QIJNNNHDRVMLHR-SANMLTNESA-N 0 0 465.569 4.595 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3C[C@@H](C)C[C@H](C)C3)C2=O)c(OC)c1OC ZINC000020610683 523421025 /nfs/dbraw/zinc/42/10/25/523421025.db2.gz VPQPGJTXWKINJI-DBYZZWJSSA-N 0 0 453.535 4.512 50 30 biogenic JJEARN COc1ccc(/C=N/N2C(=O)[C@H]3Cc4c5ccccc5[nH]c4CN3[C@@H]2c2ccc(C)cc2)cc1 ZINC000035494232 523442355 /nfs/dbraw/zinc/44/23/55/523442355.db2.gz RPWXJMZIBGOAJD-SNMGAZDFSA-N 0 0 450.542 4.787 50 30 biogenic JJEARN COc1ccc(C(=O)N=C(Nc2cc(C)cc(C)c2)N2CCN(c3ccccc3)CC2)cc1OC ZINC000015729045 523546323 /nfs/dbraw/zinc/54/63/23/523546323.db2.gz RMGBVBBZSQHAIO-UHFFFAOYSA-N 0 0 472.589 4.751 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009271109 523569511 /nfs/dbraw/zinc/56/95/11/523569511.db2.gz MQBYSQJTHPQWQI-HXUWFJFHSA-N 0 0 450.516 4.560 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc3ccccc32)cc1 ZINC000009370881 523571628 /nfs/dbraw/zinc/57/16/28/523571628.db2.gz JZDRRTUGCAVIQW-OAQYLSRUSA-N 0 0 457.511 4.791 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)Nc2cc(C)cc(C)c2)c1C ZINC000032972239 523636681 /nfs/dbraw/zinc/63/66/81/523636681.db2.gz DAXYMUFQQPCYFE-UHFFFAOYSA-N 0 0 493.608 4.561 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC(C)C ZINC000014943490 523668899 /nfs/dbraw/zinc/66/88/99/523668899.db2.gz FGGYJJIADFVKEI-LDLFBNOTSA-N 0 0 450.535 4.713 50 30 JJEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(F)cc1 ZINC000012417111 523700194 /nfs/dbraw/zinc/70/01/94/523700194.db2.gz BLWBGMVGJHDPLN-UCXBAENPSA-N 0 0 457.861 4.584 50 30 JJEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000009553446 523700227 /nfs/dbraw/zinc/70/02/27/523700227.db2.gz IGTLFUSSUQFTHK-YUCJCZDXSA-N 0 0 499.761 4.535 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccs1 ZINC000009380291 523794476 /nfs/dbraw/zinc/79/44/76/523794476.db2.gz ZOAUSMRLCANLOB-QHCPKHFHSA-N 0 0 463.555 4.860 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1F ZINC000009461016 523795293 /nfs/dbraw/zinc/79/52/93/523795293.db2.gz GTOYDTLNCJVXAR-RUZDIDTESA-N 0 0 475.516 4.938 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000009313057 523795568 /nfs/dbraw/zinc/79/55/68/523795568.db2.gz NDNOCORJUIXTKJ-XHCCPWGMSA-N 0 0 499.563 4.814 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)o1 ZINC000013551390 523795626 /nfs/dbraw/zinc/79/56/26/523795626.db2.gz SFIXGPWBFPVJCD-DEOSSOPVSA-N 0 0 461.514 4.700 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(OC)c1 ZINC000009461003 523795679 /nfs/dbraw/zinc/79/56/79/523795679.db2.gz IBRVOCYREAVVMS-AREMUKBSSA-N 0 0 487.552 4.807 50 30 JJEARN COc1ccc(C)cc1NC(=O)COc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O ZINC000008972126 523825843 /nfs/dbraw/zinc/82/58/43/523825843.db2.gz CMQCWIUQHXWWDD-CFRMEGHHSA-N 0 0 475.497 4.655 50 30 JJEARN COc1ccc(CCN=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000016677642 523942587 /nfs/dbraw/zinc/94/25/87/523942587.db2.gz MQJPAKZGCGOHMP-QHCPKHFHSA-N 0 0 477.561 4.719 50 30 JJEARN COc1ccc(CCN=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000016677674 523942765 /nfs/dbraw/zinc/94/27/65/523942765.db2.gz KOWQGHSYHCXWNJ-DEOSSOPVSA-N 0 0 489.597 4.589 50 30 JJEARN COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1OC ZINC000009075858 523944542 /nfs/dbraw/zinc/94/45/42/523944542.db2.gz IQNWTFPORNMZML-MLNTVTBVSA-N 0 0 489.597 4.907 50 30 JJEARN COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1OC ZINC000009846307 523946965 /nfs/dbraw/zinc/94/69/65/523946965.db2.gz WFIMMYKNCVEDMD-HZVWYJMBSA-N 0 0 489.597 4.907 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 ZINC000006442977 523968185 /nfs/dbraw/zinc/96/81/85/523968185.db2.gz COAMIROMXAYJLD-KDYSTLNUSA-N 0 0 491.584 4.563 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002762170 523969831 /nfs/dbraw/zinc/96/98/31/523969831.db2.gz DZGROBGQIBTNNS-MZNJEOGPSA-N 0 0 496.947 4.799 50 30 JJEARN COc1ccc(CCn2c(C)nc3c(c4nc5ccccc5nc4n3/N=C/c3cccs3)c2=O)cc1 ZINC000009292244 523986164 /nfs/dbraw/zinc/98/61/64/523986164.db2.gz ZUBWCVAQVNRFDC-LQKURTRISA-N 0 0 494.580 4.798 50 30 JJEARN COC(=O)[C@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F ZINC000012417845 524006689 /nfs/dbraw/zinc/00/66/89/524006689.db2.gz XTBRSNHZJIOJLS-YBTHPKLGSA-N 0 0 485.915 4.671 50 30 JJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCOC)cc1 ZINC000009272801 524033831 /nfs/dbraw/zinc/03/38/31/524033831.db2.gz HZRCGEFABKAUFU-XMMPIXPASA-N 0 0 451.563 4.817 50 30 JJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009437033 524033960 /nfs/dbraw/zinc/03/39/60/524033960.db2.gz QFWOVTFXQIXMCL-AREMUKBSSA-N 0 0 469.537 4.841 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009354295 524112970 /nfs/dbraw/zinc/11/29/70/524112970.db2.gz XTOBCWPYTYPXTI-CRICUBBOSA-N 0 0 455.510 4.797 50 30 JJEARN COc1cccc([C@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000015799772 524168562 /nfs/dbraw/zinc/16/85/62/524168562.db2.gz BGLMZTYFXLQREZ-QFIPXVFZSA-N 0 0 475.570 4.920 50 30 JJEARN COc1cccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4C)nn32)c1OC ZINC000009597503 524173105 /nfs/dbraw/zinc/17/31/05/524173105.db2.gz DUJIPFDQCZWWMD-QFIPXVFZSA-N 0 0 462.575 4.918 50 30 JJEARN Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2nn(Cc3ccccc3)cc2Cl)c1C#N ZINC000022576312 524204839 /nfs/dbraw/zinc/20/48/39/524204839.db2.gz KPKLWLZREDDDLR-UHFFFAOYSA-N 0 0 465.888 4.910 50 30 JJEARN COc1ccc(NC(=NCCc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000015659970 524377011 /nfs/dbraw/zinc/37/70/11/524377011.db2.gz BAHMQSJQFHYUAE-XMMPIXPASA-N 0 0 489.597 4.780 50 30 JJEARN Cc1ccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CCN(c3cc(C)ccc3C)CC2)cc1 ZINC000021046774 524426512 /nfs/dbraw/zinc/42/65/12/524426512.db2.gz JSTRXQOEBRVVAY-UHFFFAOYSA-N 0 0 456.590 4.910 50 30 JJEARN COc1ccccc1CN1COc2ccc3c(c2C1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C3=O ZINC000032056354 524456330 /nfs/dbraw/zinc/45/63/30/524456330.db2.gz GCWORDZNTVFSFS-KSEXSDGBSA-N 0 0 489.524 4.689 50 30 JJEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNCc3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000020575700 524486440 /nfs/dbraw/zinc/48/64/40/524486440.db2.gz WLSLUIPRIYISBO-MOSHPQCFSA-N 0 0 458.992 4.874 50 30 JJEARN COc1ccccc1NC(=NC(=O)c1ccc(C)cc1)N1CCN(Cc2cccc(F)c2)CC1 ZINC000015729073 524532176 /nfs/dbraw/zinc/53/21/76/524532176.db2.gz HNRWTLXPFNDCHE-UHFFFAOYSA-N 0 0 460.553 4.569 50 30 JJEARN Cc1cccc(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]CCc3ccccc3)CC2)c1C ZINC000015786618 524542734 /nfs/dbraw/zinc/54/27/34/524542734.db2.gz SLUCJVGRYICLST-UHFFFAOYSA-N 0 0 456.590 4.644 50 30 JJEARN Cc1cc(C)nc(NC(=NC(=S)Nc2ccc(F)cc2)NCCc2c[nH]c3ccccc23)n1 ZINC000009233668 524578451 /nfs/dbraw/zinc/57/84/51/524578451.db2.gz ONIBVCLUMIPECT-UHFFFAOYSA-N 0 0 461.570 4.711 50 30 JJEARN COc1ccccc1NC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1ccc(C#N)cc1 ZINC000008861921 524585907 /nfs/dbraw/zinc/58/59/07/524585907.db2.gz IEMLQMUVGJJCFJ-XMMPIXPASA-N 0 0 454.555 4.915 50 30 JJEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 ZINC000009041170 524592296 /nfs/dbraw/zinc/59/22/96/524592296.db2.gz YHFINHZEAGCZDF-LAJDHHRJSA-N 0 0 471.888 4.958 50 30 JJEARN Cc1cc(C2=NN/C(=N\c3ccccc3)SC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000012515722 524604521 /nfs/dbraw/zinc/60/45/21/524604521.db2.gz YQFDZGAGWOQDJU-UHFFFAOYSA-N 0 0 470.602 4.620 50 30 JJEARN COc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(C)cc3)C2=O)cc1Cl ZINC000003041231 524664274 /nfs/dbraw/zinc/66/42/74/524664274.db2.gz UCVJFTUPCINDKM-QYQHSDTDSA-N 0 0 464.978 4.895 50 30 JJEARN COc1ccc(Nc2nc(N=NCc3cc(F)ccc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000014921166 524717182 /nfs/dbraw/zinc/71/71/82/524717182.db2.gz JIMOHOHJQSNRID-DHRITJCHSA-N 0 0 490.455 4.566 50 30 JJEARN COc1ccccc1[C@@H]1c2c(=O)[nH]c(SCc3cccnc3)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000004787148 524763296 /nfs/dbraw/zinc/76/32/96/524763296.db2.gz MNOZNGWXGUUMIX-FQEVSTJZSA-N 0 0 474.586 4.666 50 30 JJEARN COc1ccc(OC)c([C@H]2c3c(=O)[nH]c(SCc4ccc(C)cc4)nc3NC3=C2C(=O)CCC3)c1 ZINC000016345541 524920684 /nfs/dbraw/zinc/92/06/84/524920684.db2.gz STFAXKOXFFFQSE-JOCHJYFZSA-N 0 0 489.597 4.952 50 30 JJEARN Cc1cccc2c(NCc3ccccc3F)nc(CNC(=O)c3cccc(C#CC(C)(C)O)c3)nc12 ZINC000014999925 524937819 /nfs/dbraw/zinc/93/78/19/524937819.db2.gz RQEADKASQXKPMN-UHFFFAOYSA-N 0 0 482.559 4.742 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000009374503 524976847 /nfs/dbraw/zinc/97/68/47/524976847.db2.gz HKLXYZIPVZNAGZ-UPCLLVRISA-N 0 0 470.481 4.697 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009312211 524976942 /nfs/dbraw/zinc/97/69/42/524976942.db2.gz ZXROLLMNOPGWIP-QMHKHESXSA-N 0 0 477.948 4.529 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009313275 524978443 /nfs/dbraw/zinc/97/84/43/524978443.db2.gz YLGFCMJGGRHKHT-HFJWLAOPSA-N 0 0 468.553 4.855 50 30 JJEARN Cc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21 ZINC000008871184 525041478 /nfs/dbraw/zinc/04/14/78/525041478.db2.gz DDVDAJRKZHOJHA-MZJWZYIUSA-N 0 0 475.961 4.844 50 30 JJEARN CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000000653811 525156707 /nfs/dbraw/zinc/15/67/07/525156707.db2.gz DRZLXLQCYMNWIR-UHFFFAOYSA-N 0 0 453.951 4.625 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000009472416 525218308 /nfs/dbraw/zinc/21/83/08/525218308.db2.gz VJANNPSSISLYML-JOCHJYFZSA-N 0 0 451.450 4.523 50 30 JJEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1 ZINC000021775344 525226559 /nfs/dbraw/zinc/22/65/59/525226559.db2.gz UHRVBPLRYXWNNA-HSZRJFAPSA-N 0 0 460.509 4.941 50 30 JJEARN COc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2S(C)(=O)=O)cc1 ZINC000037431970 525229588 /nfs/dbraw/zinc/22/95/88/525229588.db2.gz XRDSIPUHBWLHGN-CRICUBBOSA-N 0 0 464.543 4.622 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(-c4ccccc4)cc3)C2)cc1OC ZINC000018199057 525232784 /nfs/dbraw/zinc/23/27/84/525232784.db2.gz OPPZMPKNTGFNOC-IDISGSTGSA-N 0 0 493.567 4.960 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3cc(F)cc(F)c3)C2)cc1 ZINC000009189972 525233218 /nfs/dbraw/zinc/23/32/18/525233218.db2.gz NQGMUMBFFCSXPK-FKIZINRSSA-N 0 0 476.405 4.999 50 30 JJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)c(OC)c2)C3)c(OC)c1 ZINC000033321117 525276628 /nfs/dbraw/zinc/27/66/28/525276628.db2.gz ISRAIYQTSYUUJS-OYLFLEFRSA-N 0 0 462.502 4.673 50 30 JJEARN COc1ccc([C@@](O)(C#CC#C[C@@](O)(c2ccccc2)c2ccc(OC)cc2)c2ccccc2)cc1 ZINC000003122054 525283557 /nfs/dbraw/zinc/28/35/57/525283557.db2.gz HVYXVJAJEZOHRC-ROJLCIKYSA-N 0 0 474.556 4.883 50 30 JJEARN Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(O)cc1 ZINC000009380450 525369838 /nfs/dbraw/zinc/36/98/38/525369838.db2.gz AYNHDFAHOKOQOG-RUZDIDTESA-N 0 0 472.541 4.909 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000009312597 525389912 /nfs/dbraw/zinc/38/99/12/525389912.db2.gz NQIKOKWTCIABTQ-QLXKLKPCSA-N 0 0 485.536 4.806 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc3c(c2)OCO3)cc1 ZINC000019938733 525398365 /nfs/dbraw/zinc/39/83/65/525398365.db2.gz KGBHFGQYIKDZNU-HRFSGMKKSA-N 0 0 489.568 4.985 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(-c4ccccc4)cc3)C2)cc1OC ZINC000018199059 525399241 /nfs/dbraw/zinc/39/92/41/525399241.db2.gz OPPZMPKNTGFNOC-ZBLYBZFDSA-N 0 0 493.567 4.960 50 30 JJEARN Cc1ccc(OCCN2C(=O)S/C(=C\c3cc(Br)ccc3OCC#N)C2=O)cc1 ZINC000009296201 525417467 /nfs/dbraw/zinc/41/74/67/525417467.db2.gz MTKQGHQTEZFXLD-UYRXBGFRSA-N 0 0 473.348 4.775 50 30 JJEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccc(F)cc5)CC4)o3)o2)cc1 ZINC000033011584 525442539 /nfs/dbraw/zinc/44/25/39/525442539.db2.gz PJQOZYLKVMQNAN-UHFFFAOYSA-N 0 0 486.503 4.795 50 30 JJEARN COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(CO/N=C/c5ccccc5)nc4c32)cc1 ZINC000009281412 525443273 /nfs/dbraw/zinc/44/32/73/525443273.db2.gz WHQKNZUXDICIDI-VELKRQBGSA-N 0 0 479.496 4.675 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009313274 525518190 /nfs/dbraw/zinc/51/81/90/525518190.db2.gz YLGFCMJGGRHKHT-WXTAPIANSA-N 0 0 468.553 4.855 50 30 JJEARN COc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1ccc(C)cc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036164201 525595621 /nfs/dbraw/zinc/59/56/21/525595621.db2.gz VHCWDSAKQFSDES-MHZLTWQESA-N 0 0 484.581 4.856 50 30 JJEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)c1C#N ZINC000012263448 525680593 /nfs/dbraw/zinc/68/05/93/525680593.db2.gz NWVSVVVPNNIVSP-QHCPKHFHSA-N 0 0 499.011 4.681 50 30 JJEARN Cc1c(C)n(C2CCCC2)c(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C#N ZINC000014773530 525681227 /nfs/dbraw/zinc/68/12/27/525681227.db2.gz WIXWZZBAGSPLSQ-UHFFFAOYSA-N 0 0 473.543 4.871 50 30 JJEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)c2c1 ZINC000065034324 525682553 /nfs/dbraw/zinc/68/25/53/525682553.db2.gz WXAAHESMPMLZJW-UHFFFAOYSA-N 0 0 470.451 4.869 50 30 JJEARN Cc1cc[n+](C2=C(c3c(=O)n(-c4cccc(Cl)c4)[n-]c3C(C)C)C(=O)N(CC(C)C)C2=O)cc1C ZINC000016571242 525701125 /nfs/dbraw/zinc/70/11/25/525701125.db2.gz IMFPOKGQGVJHJC-UHFFFAOYSA-O 0 0 494.015 4.652 50 30 JJEARN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)c1 ZINC000009275488 525782867 /nfs/dbraw/zinc/78/28/67/525782867.db2.gz JWCOGVHLAAXCKM-OAQYLSRUSA-N 0 0 479.330 4.631 50 30 JJEARN COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@@](C#N)(C(N)=O)[C@@H]3C=Cc4cc(C)ccc4N23)c1 ZINC000012462578 525839740 /nfs/dbraw/zinc/83/97/40/525839740.db2.gz DFLVXCCHPVUQQK-VZTVMPNDSA-N 0 0 497.982 4.903 50 30 JJEARN COc1cccc(CC(=O)Nc2cccc(N3CCCN(Cc4ccc(C#N)cc4)C3=O)c2)c1 ZINC000034735459 525875274 /nfs/dbraw/zinc/87/52/74/525875274.db2.gz LUSGCMZDUCKXNX-UHFFFAOYSA-N 0 0 454.530 4.580 50 30 JJEARN C[C@H](OC(=O)CSc1ncnc2scc(-c3ccccc3)c21)C(=O)NC1(C#N)CCCCC1 ZINC000009958259 525884392 /nfs/dbraw/zinc/88/43/92/525884392.db2.gz KAHJRRRCWNVNLU-INIZCTEOSA-N 0 0 480.615 4.725 50 30 JJEARN C[C@@H](OC(=O)c1ccc(Cl)cc1NC(=O)c1cccs1)C(=O)NC1(C#N)CCCCC1 ZINC000013075144 525894885 /nfs/dbraw/zinc/89/48/85/525894885.db2.gz NJJHASAITSVELW-CQSZACIVSA-N 0 0 459.955 4.542 50 30 JJEARN COc1cccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3cccc(C)c3)[C@H](C)C2)c1 ZINC000015786629 525927305 /nfs/dbraw/zinc/92/73/05/525927305.db2.gz BJNXRQFLMXCPGN-OAQYLSRUSA-N 0 0 472.589 4.690 50 30 JJEARN Cc1c/c(=N/c2ccc(Cl)cc2[N+](=O)[O-])n2nc(/N=C/c3ccc(N(C)C)cc3)sc2n1 ZINC000004042571 525931127 /nfs/dbraw/zinc/93/11/27/525931127.db2.gz BGWOGXXERHNZHW-OJOOUIQJSA-N 0 0 467.942 4.710 50 30 JJEARN Cc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 ZINC000002407899 525966262 /nfs/dbraw/zinc/96/62/62/525966262.db2.gz YJOZXKFYIOZSTF-RWPZCVJISA-N 0 0 469.570 4.807 50 30 JJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)cc1 ZINC000009067180 526025451 /nfs/dbraw/zinc/02/54/51/526025451.db2.gz JWQRTMJGIJYHAC-NRFANRHFSA-N 0 0 463.331 4.931 50 30 JJEARN Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003354951 526211900 /nfs/dbraw/zinc/21/19/00/526211900.db2.gz POGOIYFGJBCFJO-UHFFFAOYSA-N 0 0 481.455 4.587 50 30 JJEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 ZINC000016734938 526268667 /nfs/dbraw/zinc/26/86/67/526268667.db2.gz OAVFGZQDJSTPSL-QVKFZJNVSA-N 0 0 490.339 4.522 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 ZINC000016741974 526268867 /nfs/dbraw/zinc/26/88/67/526268867.db2.gz KWZUUYZGENRMBE-JOCHJYFZSA-N 0 0 497.334 4.938 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1)c1ccc(OCc2ccccc2)cc1 ZINC000009282404 526269175 /nfs/dbraw/zinc/26/91/75/526269175.db2.gz MBEZIYDZOSVRDP-AREMUKBSSA-N 0 0 477.520 4.834 50 30 JJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000009110280 526353378 /nfs/dbraw/zinc/35/33/78/526353378.db2.gz HAHFCFVAACQRDT-OAQYLSRUSA-N 0 0 491.569 4.698 50 30 JJEARN O=C([O-])c1cccc(NC(=[NH+]Cc2ccc(F)cc2)N2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000021096654 526391351 /nfs/dbraw/zinc/39/13/51/526391351.db2.gz OJMRWTLNJHEJLI-UHFFFAOYSA-N 0 0 466.944 4.968 50 30 JJEARN O=C(OCC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1)c1ccc(Br)cc1 ZINC000012375731 526414009 /nfs/dbraw/zinc/41/40/09/526414009.db2.gz FWSJMDXCKKYZFJ-CLCOLTQESA-N 0 0 499.277 4.939 50 30 JJEARN N#CC1(NC(=O)COC(=O)c2c3c(nc4ccccc42)/C(=C/c2ccc(O)cc2)CC3)CCCCC1 ZINC000008629241 526435246 /nfs/dbraw/zinc/43/52/46/526435246.db2.gz FVIPIIWOMJHHBS-CAPFRKAQSA-N 0 0 481.552 4.927 50 30 JJEARN N#CC1(NC(=O)CSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)CCCCC1 ZINC000015280151 526437358 /nfs/dbraw/zinc/43/73/58/526437358.db2.gz DAWSDUYINNCZIT-RCCKNPSSSA-N 0 0 462.550 4.645 50 30 JJEARN O=C(Oc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1)c1cccc(Br)c1 ZINC000004210699 526438676 /nfs/dbraw/zinc/43/86/76/526438676.db2.gz HERAOYOCMFJCIC-OEAKJJBVSA-N 0 0 460.397 4.799 50 30 JJEARN N#CCC(=O)Nc1ccc(C(=O)O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1 ZINC000012980058 526443361 /nfs/dbraw/zinc/44/33/61/526443361.db2.gz XODJKEORYVYGCG-JOCHJYFZSA-N 0 0 492.875 4.637 50 30 JJEARN N#CCCn1cc(/C=C/C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c2ccccc21 ZINC000023968151 526466080 /nfs/dbraw/zinc/46/60/80/526466080.db2.gz LLYKGNGQLLFZGU-ZHACJKMWSA-N 0 0 455.587 4.522 50 30 JJEARN N#CCSc1nc2cc(C(=O)NCc3cccc(Cl)c3)ccc2c(=O)n1CCc1ccccc1 ZINC000009775378 526478392 /nfs/dbraw/zinc/47/83/92/526478392.db2.gz NSDKWYVCDTUPQX-UHFFFAOYSA-N 0 0 489.000 4.838 50 30 JJEARN Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)OCC(=O)NC1(C#N)CCCCC1 ZINC000008942705 526520440 /nfs/dbraw/zinc/52/04/40/526520440.db2.gz OSEXRIMETYWLQM-UHFFFAOYSA-N 0 0 461.518 4.523 50 30 JJEARN N#Cc1ccc(NC(=O)CSc2nc(N3CCc4ccccc4C3)nc3ccccc32)cc1 ZINC000033114747 526652358 /nfs/dbraw/zinc/65/23/58/526652358.db2.gz SKYIGRNVSJBKBR-UHFFFAOYSA-N 0 0 451.555 4.795 50 30 JJEARN N#Cc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)cc1 ZINC000033265126 526652639 /nfs/dbraw/zinc/65/26/39/526652639.db2.gz BLGRKNXHPQGWQQ-UHFFFAOYSA-N 0 0 453.527 4.727 50 30 JJEARN O=C(c1ccccc1)C1=CN(c2ccc(I)cc2)c2ccccc2S1(=O)=O ZINC000032984135 526790250 /nfs/dbraw/zinc/79/02/50/526790250.db2.gz FOGIVZVXEVNJSH-UHFFFAOYSA-N 0 0 487.318 4.941 50 30 JJEARN N=C(NOC(=O)C=Cc1csc([N+](=O)[O-])c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000012340323 526803107 /nfs/dbraw/zinc/80/31/07/526803107.db2.gz XOTXVZPTZBPDSB-OWOJBTEDSA-N 0 0 453.320 4.571 50 30 JJEARN O=C(NOC(=O)c1ccccc1Cl)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000003029419 526843479 /nfs/dbraw/zinc/84/34/79/526843479.db2.gz WUWPUEUYRCCUJN-UHFFFAOYSA-N 0 0 471.737 4.724 50 30 JJEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c(C#N)c1C ZINC000016689808 526883587 /nfs/dbraw/zinc/88/35/87/526883587.db2.gz HPDZTEIUVOOLFA-UHFFFAOYSA-N 0 0 451.573 4.630 50 30 JJEARN O=C(CO/N=C/CC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(I)cn1 ZINC000008855450 526904631 /nfs/dbraw/zinc/90/46/31/526904631.db2.gz WNKYBCFRUCCCJV-DHRITJCHSA-N 0 0 499.308 4.567 50 30 JJEARN O=C1/C(=C/c2cc3c(cc2Cl)OCO3)SC(=S)N1/N=C/c1cc2c(cc1Cl)OCO2 ZINC000015016548 526940244 /nfs/dbraw/zinc/94/02/44/526940244.db2.gz TZYXSANMBNHZOO-VRJGVJMVSA-N 0 0 481.338 4.686 50 30 JJEARN O=C1/C(=N\c2ccc(F)c(Cl)c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1 ZINC000016524130 526949193 /nfs/dbraw/zinc/94/91/93/526949193.db2.gz ZVPLERPSQZJUHQ-OLFWJLLRSA-N 0 0 466.919 4.865 50 30 JJEARN Clc1ccc(COc2ccccc2CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 ZINC000012345740 526951588 /nfs/dbraw/zinc/95/15/88/526951588.db2.gz WGUNHPACGUELMA-WPWMEQJKSA-N 0 0 478.000 4.750 50 30 JJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4F)nn3[C@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000017177813 526966887 /nfs/dbraw/zinc/96/68/87/526966887.db2.gz NJKHUZHGSRIRFO-HXUWFJFHSA-N 0 0 451.483 4.640 50 30 JJEARN Clc1ccccc1-c1ccc(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCOCC3)n2)o1 ZINC000008442818 526983493 /nfs/dbraw/zinc/98/34/93/526983493.db2.gz XYFBXYJDTUMENC-WGOQTCKBSA-N 0 0 475.940 4.811 50 30 JJEARN Cn1c(SCC(=N)NOC(=O)c2ccc(Cl)cc2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000012369606 527079949 /nfs/dbraw/zinc/07/99/49/527079949.db2.gz IFOXRCCZAQCDHO-UHFFFAOYSA-N 0 0 457.987 4.654 50 30 JJEARN O=C1c2ccccc2O[C@@H](c2ccccc2)[C@@H]1OS(=O)(=O)c1ccc(Br)cc1 ZINC000008626877 527134642 /nfs/dbraw/zinc/13/46/42/527134642.db2.gz QCLQOPKLKNWPKR-LEWJYISDSA-N 0 0 459.317 4.540 50 30 JJEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1ccccc1Br ZINC000020575661 527139227 /nfs/dbraw/zinc/13/92/27/527139227.db2.gz KDJCRUYYYWWQLL-PDGQHHTCSA-N 0 0 475.389 4.997 50 30 JJEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNc1cc(F)ccc1F ZINC000020575816 527139301 /nfs/dbraw/zinc/13/93/01/527139301.db2.gz QRXABQJVRBGLNP-ZDLGFXPLSA-N 0 0 450.463 4.652 50 30 JJEARN O=S(=O)(/N=C(\c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1 ZINC000018116805 527161203 /nfs/dbraw/zinc/16/12/03/527161203.db2.gz UDFVLQUZNKZIKQ-WEMUOSSPSA-N 0 0 473.520 4.663 50 30 JJEARN O=c1cc(NN2C(=O)C[C@H](c3ccc(C(F)(F)F)cc3)C3=C2CCCC3=O)c(-c2ccccc2)n[nH]1 ZINC000012376893 527482598 /nfs/dbraw/zinc/48/25/98/527482598.db2.gz GCQUQXBLTNQLBF-GOSISDBHSA-N 0 0 494.473 4.806 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C)c(F)c1)Nc1cccc(Cl)c1C ZINC000032973561 527624093 /nfs/dbraw/zinc/62/40/93/527624093.db2.gz PQCSYDAGGRZZOR-UHFFFAOYSA-N 0 0 455.965 4.887 50 30 JJEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21 ZINC000015946268 527655926 /nfs/dbraw/zinc/65/59/26/527655926.db2.gz YANQFFWZUKENCW-PUYIVULQSA-N 0 0 475.928 4.518 50 30 JJEARN CCCCCCCCc1nnc(NC(=O)CNC(=O)c2ccccc2Br)s1 ZINC000102818959 534986299 /nfs/dbraw/zinc/98/62/99/534986299.db2.gz CFBBSGMZYYITNP-UHFFFAOYSA-N 0 0 453.406 4.572 50 30 JJEARN CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000102650031 535093239 /nfs/dbraw/zinc/09/32/39/535093239.db2.gz LYTWCECIBREQLS-FYPOKDMHSA-N 0 0 479.573 4.647 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102893589 535284988 /nfs/dbraw/zinc/28/49/88/535284988.db2.gz UQLXSRDIONKNNJ-ONQGDUAMSA-N 0 0 499.563 4.911 50 30 JJEARN CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 ZINC000102558549 535545003 /nfs/dbraw/zinc/54/50/03/535545003.db2.gz GRPSTGVYAYQQKG-OHOZJJFFSA-N 0 0 481.589 4.574 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O ZINC000102882024 535688623 /nfs/dbraw/zinc/68/86/23/535688623.db2.gz QNPMWDMEWQAQPR-WNQPQFFOSA-N 0 0 485.536 4.736 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000096321731 535696184 /nfs/dbraw/zinc/69/61/84/535696184.db2.gz MHFGCICBZXTNKZ-JOCHJYFZSA-N 0 0 483.927 4.743 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)cc1 ZINC000102535023 536539992 /nfs/dbraw/zinc/53/99/92/536539992.db2.gz OZVLKHDFWKOPGR-CZNAVJSXSA-N 0 0 487.552 4.738 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102533843 536853991 /nfs/dbraw/zinc/85/39/91/536853991.db2.gz SALWAXGMNGMGTO-SBXHHDGASA-N 0 0 459.498 4.556 50 30 JJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(O)cc2)c1 ZINC000102714774 537073882 /nfs/dbraw/zinc/07/38/82/537073882.db2.gz XGCBCCBUJXGFOW-HOGKFDNTSA-N 0 0 472.522 4.945 50 30 JJEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Cl)cc1 ZINC000000625745 553714111 /nfs/dbraw/zinc/71/41/11/553714111.db2.gz ULNFDEUIBFLFKB-MJGOQNOKSA-N 0 0 476.754 4.860 50 30 JJEARN COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000000626622 553714723 /nfs/dbraw/zinc/71/47/23/553714723.db2.gz WDCPGPSDLGNILM-HSZRJFAPSA-N 0 0 455.551 4.556 50 30 JJEARN C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccc(OC)cc1 ZINC000000633838 553719624 /nfs/dbraw/zinc/71/96/24/553719624.db2.gz HOPMYPDAXGCCPX-UHFFFAOYSA-N 0 0 495.349 4.911 50 30 JJEARN C=CCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccccc1 ZINC000000636184 553721049 /nfs/dbraw/zinc/72/10/49/553721049.db2.gz ZOSIWNAPVXGOPO-UHFFFAOYSA-N 0 0 468.538 4.856 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(F)cc2)c(OC)c1 ZINC000000648470 553729505 /nfs/dbraw/zinc/72/95/05/553729505.db2.gz IINKCHTXXXOIRL-XMMPIXPASA-N 0 0 451.494 4.554 50 30 JJEARN CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000000648841 553730132 /nfs/dbraw/zinc/73/01/32/553730132.db2.gz DBEZCPNMFKLLGH-UHFFFAOYSA-N 0 0 466.636 4.761 50 30 JJEARN C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)C2CCCCC2)c1 ZINC000000656311 553736354 /nfs/dbraw/zinc/73/63/54/553736354.db2.gz AVYWIZHSOOUNNZ-IWIPYMOSSA-N 0 0 478.412 4.670 50 30 JJEARN COc1cc(/C=C2\C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccccc1C#N ZINC000000663888 553740525 /nfs/dbraw/zinc/74/05/25/553740525.db2.gz PXTIJKRKVKIDNO-HYARGMPZSA-N 0 0 461.587 4.878 50 30 JJEARN CC1=C(C(=O)OCC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000666796 553742857 /nfs/dbraw/zinc/74/28/57/553742857.db2.gz ZKLCXQIXWRJBCH-FNZWTVRRSA-N 0 0 459.542 4.976 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 ZINC000000673673 553746771 /nfs/dbraw/zinc/74/67/71/553746771.db2.gz OAZGPENSPZRKPX-DEOSSOPVSA-N 0 0 451.494 4.554 50 30 JJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000676346 553749879 /nfs/dbraw/zinc/74/98/79/553749879.db2.gz BBVCQFIRASYXHP-HSZRJFAPSA-N 0 0 461.518 4.846 50 30 JJEARN COC(=O)c1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000677334 553750922 /nfs/dbraw/zinc/75/09/22/553750922.db2.gz SOFQBYPDYXQNJD-XMMPIXPASA-N 0 0 459.542 4.821 50 30 JJEARN CCOC(=O)CSc1nc(-c2ccccc2)cc(-c2cc(OC)c(OC)c(OC)c2)c1C#N ZINC000000688213 553758166 /nfs/dbraw/zinc/75/81/66/553758166.db2.gz ZAOGFKXVXALSJS-UHFFFAOYSA-N 0 0 464.543 4.968 50 30 JJEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3c(F)cccc3F)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000000689575 553758759 /nfs/dbraw/zinc/75/87/59/553758759.db2.gz SEADWJCSANFQNW-JOCHJYFZSA-N 0 0 454.473 4.589 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccnc2)cc1 ZINC000000702392 553761083 /nfs/dbraw/zinc/76/10/83/553761083.db2.gz ABLFEGSYDWANGJ-OAQYLSRUSA-N 0 0 457.511 4.791 50 30 JJEARN C=CCn1c(SCCC(=O)Nc2ccc(C(=O)OCC)cc2)nc2sc(C)c(C)c2c1=O ZINC000000702801 553761670 /nfs/dbraw/zinc/76/16/70/553761670.db2.gz YRRGNZHKOCBRFH-UHFFFAOYSA-N 0 0 471.604 4.558 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1OC ZINC000000707901 553764577 /nfs/dbraw/zinc/76/45/77/553764577.db2.gz RWZWCAXNYJWJAX-WAIKUNEKSA-N 0 0 467.949 4.892 50 30 JJEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)c1 ZINC000000710501 553766177 /nfs/dbraw/zinc/76/61/77/553766177.db2.gz HDDNSIPTKYGYDV-VUDXFGETSA-N 0 0 483.924 4.843 50 30 JJEARN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 ZINC000000714075 553767737 /nfs/dbraw/zinc/76/77/37/553767737.db2.gz KRIXBCGDNOAJMX-FQEVSTJZSA-N 0 0 451.954 4.715 50 30 JJEARN COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000000714666 553768012 /nfs/dbraw/zinc/76/80/12/553768012.db2.gz DLDFBAVIOSLNJB-JOCHJYFZSA-N 0 0 482.964 4.620 50 30 JJEARN COc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1 ZINC000000715353 553768559 /nfs/dbraw/zinc/76/85/59/553768559.db2.gz MIENDESJFFOVSM-OCEACIFDSA-N 0 0 452.576 4.769 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2C#N)c(OC)c1 ZINC000000797798 553782870 /nfs/dbraw/zinc/78/28/70/553782870.db2.gz ZZXDSQXECUNZKJ-SANMLTNESA-N 0 0 492.531 4.887 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Br)OCO2 ZINC000000822068 553786682 /nfs/dbraw/zinc/78/66/82/553786682.db2.gz NLTGOCIIMOJABL-WNSKOXEYSA-N 0 0 496.357 4.712 50 30 JJEARN O=C(Nc1ccccc1)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1 ZINC000000843575 553794175 /nfs/dbraw/zinc/79/41/75/553794175.db2.gz YVNIQSQLHFVMBN-MCMRFMRISA-N 0 0 459.527 4.576 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000844437 553794865 /nfs/dbraw/zinc/79/48/65/553794865.db2.gz BIKHHFRQGNGXMW-NYHFZMIOSA-N 0 0 452.894 4.783 50 30 JJEARN Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c(Br)c1 ZINC000000844721 553795097 /nfs/dbraw/zinc/79/50/97/553795097.db2.gz OSWAOUFHJSHFRE-QQNJPBSNSA-N 0 0 472.338 4.507 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000000847624 553796691 /nfs/dbraw/zinc/79/66/91/553796691.db2.gz PGEOLPRAAPPXSP-VWLOTQADSA-N 0 0 463.530 4.511 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000000853857 553799350 /nfs/dbraw/zinc/79/93/50/553799350.db2.gz GIMRVEZIARCPLG-FNZWTVRRSA-N 0 0 475.541 4.545 50 30 JJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cc3c(cc2Cl)OCO3)cc1 ZINC000000861285 553801927 /nfs/dbraw/zinc/80/19/27/553801927.db2.gz DGULTXHEKTXOBO-DEOSSOPVSA-N 0 0 481.932 4.789 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F ZINC000000863375 553803555 /nfs/dbraw/zinc/80/35/55/553803555.db2.gz VPPFTGBMPUJQLJ-GKVSMKOHSA-N 0 0 465.521 4.768 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 ZINC000000863427 553803590 /nfs/dbraw/zinc/80/35/90/553803590.db2.gz CEBHQHDTSCPOPF-FQRUVTKNSA-N 0 0 461.558 4.937 50 30 JJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000000909404 553840957 /nfs/dbraw/zinc/84/09/57/553840957.db2.gz JKOMXXWZJUZSHZ-HJPURHCSSA-N 0 0 451.544 4.790 50 30 JJEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937279 553874593 /nfs/dbraw/zinc/87/45/93/553874593.db2.gz GXYXGWYLPRNRCL-LJQANCHMSA-N 0 0 467.591 4.837 50 30 JJEARN O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)c1c(=O)[nH]c(SCc3ccccc3)nc1N2 ZINC000000959855 553885764 /nfs/dbraw/zinc/88/57/64/553885764.db2.gz PXEYWDSUKPEABT-HXUWFJFHSA-N 0 0 459.527 4.768 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COCC(F)(F)F)c1 ZINC000000996589 553898010 /nfs/dbraw/zinc/89/80/10/553898010.db2.gz ITJDMBPINCUSAJ-FQEVSTJZSA-N 0 0 467.484 4.551 50 30 JJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(OC)c(Cl)cc2OC)S/C1=N\c1ccccc1 ZINC000001000705 553898505 /nfs/dbraw/zinc/89/85/05/553898505.db2.gz DYZSHWCXFBJPGS-COPMAWBXSA-N 0 0 459.955 4.504 50 30 JJEARN CCOc1ccc(N2C(=O)C[C@@H](Sc3nc(C)c(C=C(O)c4ccccc4)c(C)c3C#N)C2=O)cc1 ZINC000001009853 553899539 /nfs/dbraw/zinc/89/95/39/553899539.db2.gz KDUHQGBGWDFULZ-RUZDIDTESA-N 0 0 499.592 4.818 50 30 JJEARN CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000001022728 553900421 /nfs/dbraw/zinc/90/04/21/553900421.db2.gz RHWWOPLDWQTWCM-FQEVSTJZSA-N 0 0 467.909 4.593 50 30 JJEARN COC(=O)c1ccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000001069599 553903990 /nfs/dbraw/zinc/90/39/90/553903990.db2.gz JNRXLZPSPKIVDT-SIBVEZHUSA-N 0 0 456.498 4.987 50 30 JJEARN C=CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1cccc(C)c1 ZINC000001079676 553905235 /nfs/dbraw/zinc/90/52/35/553905235.db2.gz AQCJNUHYUFFTGF-UHFFFAOYSA-N 0 0 469.998 4.646 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001081995 553905606 /nfs/dbraw/zinc/90/56/06/553905606.db2.gz XRKOLPJDJALRTG-CLOONOSVSA-N 0 0 476.529 4.917 50 30 JJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001081999 553905610 /nfs/dbraw/zinc/90/56/10/553905610.db2.gz IYQJBELCFMDHCG-DEOSSOPVSA-N 0 0 476.529 4.951 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000001095837 553906650 /nfs/dbraw/zinc/90/66/50/553906650.db2.gz BFIFLYMSRMEUCB-BCHFMIIMSA-N 0 0 477.557 4.637 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@@H]3c2ccccn2)cc1 ZINC000001129358 553913735 /nfs/dbraw/zinc/91/37/35/553913735.db2.gz GADZTLBVMSQHHH-NGOKVRLYSA-N 0 0 480.568 4.794 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cn2)[C@@H]3c2ccccn2)cc1 ZINC000001130446 553914499 /nfs/dbraw/zinc/91/44/99/553914499.db2.gz XIMCWDBPAISFMV-NGOKVRLYSA-N 0 0 480.568 4.794 50 30 JJEARN C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)C1=O ZINC000001146743 553916411 /nfs/dbraw/zinc/91/64/11/553916411.db2.gz CCGMCVQQHRCSML-WOJGMQOQSA-N 0 0 476.323 4.845 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccccc2)cc1C ZINC000001167616 553921159 /nfs/dbraw/zinc/92/11/59/553921159.db2.gz QZXKQOAXOMOSRW-HXUWFJFHSA-N 0 0 492.553 4.728 50 30 JJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001184369 553930237 /nfs/dbraw/zinc/93/02/37/553930237.db2.gz OLJMLEWBWNCCTG-KSFYIVLOSA-N 0 0 452.532 4.970 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br ZINC000001202205 553931972 /nfs/dbraw/zinc/93/19/72/553931972.db2.gz QLSWEQYHXPYDSJ-KSFYIVLOSA-N 0 0 452.348 4.984 50 30 JJEARN C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000001244644 553937479 /nfs/dbraw/zinc/93/74/79/553937479.db2.gz JUMRTRHEUHYBLC-GTFONSFASA-N 0 0 477.405 4.605 50 30 JJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1OC ZINC000001413273 553967136 /nfs/dbraw/zinc/96/71/36/553967136.db2.gz WITFRKQXOYFRKY-VWLOTQADSA-N 0 0 457.526 4.833 50 30 JJEARN COc1cccc(C(=O)C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2ccc(C)cc2)c1 ZINC000001413326 553967501 /nfs/dbraw/zinc/96/75/01/553967501.db2.gz ZISMDIQJNZDXCO-AREMUKBSSA-N 0 0 487.552 4.842 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000001413322 553967576 /nfs/dbraw/zinc/96/75/76/553967576.db2.gz JDFNIAXRVMEVAG-RUZDIDTESA-N 0 0 491.515 4.673 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000001446541 553973316 /nfs/dbraw/zinc/97/33/16/553973316.db2.gz FDWQRVODUBWQJV-OAQYLSRUSA-N 0 0 479.330 4.631 50 30 JJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)c(C)c1 ZINC000001454472 553974529 /nfs/dbraw/zinc/97/45/29/553974529.db2.gz TZLLPWMGBODRET-XMMPIXPASA-N 0 0 458.514 4.576 50 30 JJEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000001460850 553975291 /nfs/dbraw/zinc/97/52/91/553975291.db2.gz XRDBPSYUBHRSQJ-FIMBPPNMSA-N 0 0 494.632 4.632 50 30 JJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1C ZINC000001477175 553976887 /nfs/dbraw/zinc/97/68/87/553976887.db2.gz OAEDPFGXTQOFDB-DEOSSOPVSA-N 0 0 458.514 4.576 50 30 JJEARN O=C[C@@H]1CSc2[nH]c(=O)sc2[C@@H]1c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl ZINC000001797087 553991167 /nfs/dbraw/zinc/99/11/67/553991167.db2.gz USYXXXFCGOEYMZ-PXAZEXFGSA-N 0 0 462.936 4.630 50 30 JJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1cccc(C)c1)C[C@@H](C(C)C)OC3 ZINC000001831010 553993283 /nfs/dbraw/zinc/99/32/83/553993283.db2.gz RQMNHJUZNIKSNP-KRWDZBQOSA-N 0 0 452.605 4.779 50 30 JJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2Cc1ccccc1)C[C@@H](C(C)C)OC3 ZINC000001830930 553993339 /nfs/dbraw/zinc/99/33/39/553993339.db2.gz XYAWZSBIBGIHQQ-KRWDZBQOSA-N 0 0 452.605 4.529 50 30 JJEARN C=CCn1c(SCCCCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000001895414 554001092 /nfs/dbraw/zinc/00/10/92/554001092.db2.gz XXBFLOCBKRHSKS-INIZCTEOSA-N 0 0 493.654 4.937 50 30 JJEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2sc3c(c2c1=O)CCC3 ZINC000001896240 554001656 /nfs/dbraw/zinc/00/16/56/554001656.db2.gz LCLYFAUBUCTFHV-UHFFFAOYSA-N 0 0 482.656 4.675 50 30 JJEARN Brc1ccc(CC=CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000002052991 554011917 /nfs/dbraw/zinc/01/19/17/554011917.db2.gz QELOVIDKODOURN-LOTHSSKMSA-N 0 0 470.419 4.726 50 30 JJEARN C=C(C)COc1ccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1OCC ZINC000002061341 554017397 /nfs/dbraw/zinc/01/73/97/554017397.db2.gz TYANCBVFUMVSDQ-WQRHYEAKSA-N 0 0 489.309 4.989 50 30 JJEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)cc2OC)C3=O)cc1 ZINC000002102972 554043558 /nfs/dbraw/zinc/04/35/58/554043558.db2.gz VQXYBGNWJDCMLD-ROTLSHHCSA-N 0 0 476.481 4.694 50 30 biogenic JJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000002137145 554062393 /nfs/dbraw/zinc/06/23/93/554062393.db2.gz ZWHGWVPWIBDREY-UHFFFAOYSA-N 0 0 491.638 4.843 50 30 JJEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C(=O)OCC)CCC4)nc21 ZINC000002186109 554083331 /nfs/dbraw/zinc/08/33/31/554083331.db2.gz CXZBRVYBRJXKAU-UHFFFAOYSA-N 0 0 493.614 4.623 50 30 JJEARN CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F ZINC000002191740 554086512 /nfs/dbraw/zinc/08/65/12/554086512.db2.gz FBBLAVIGWBNLDR-QKVFXAPYSA-N 0 0 483.487 4.547 50 30 JJEARN CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F ZINC000002191741 554086559 /nfs/dbraw/zinc/08/65/59/554086559.db2.gz FBBLAVIGWBNLDR-LAJNKCICSA-N 0 0 483.487 4.547 50 30 JJEARN COC(=O)[C@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F ZINC000002191796 554086809 /nfs/dbraw/zinc/08/68/09/554086809.db2.gz DQJLUSKHHOWHMY-GTJPDFRWSA-N 0 0 483.512 4.637 50 30 JJEARN C=CCn1c(=O)c2c(nc1SCC(=O)NCc1ccccc1)-c1ccccc1CC21CCCC1 ZINC000002215061 554097366 /nfs/dbraw/zinc/09/73/66/554097366.db2.gz BEUSBFKFXTVDMY-UHFFFAOYSA-N 0 0 471.626 4.873 50 30 JJEARN CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CCCCCC2)C(F)(F)F ZINC000002228544 554104300 /nfs/dbraw/zinc/10/43/00/554104300.db2.gz CTUPETODBHMOLQ-QFIPXVFZSA-N 0 0 479.524 4.942 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2Cc1ccc(F)cc1 ZINC000002245375 554111147 /nfs/dbraw/zinc/11/11/47/554111147.db2.gz TZQLOSLAYWDACG-DEOSSOPVSA-N 0 0 492.444 4.681 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1cccnc1 ZINC000002264625 554124193 /nfs/dbraw/zinc/12/41/93/554124193.db2.gz JVMCDVUSZHYKFO-UHFFFAOYSA-N 0 0 453.877 4.929 50 30 JJEARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 ZINC000002265539 554124699 /nfs/dbraw/zinc/12/46/99/554124699.db2.gz PWMZGAUJTOXYBG-VULFUBBASA-N 0 0 461.934 4.535 50 30 JJEARN N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000002269031 554125845 /nfs/dbraw/zinc/12/58/45/554125845.db2.gz KCGCZSQVEHYWGY-QFIPXVFZSA-N 0 0 489.023 4.666 50 30 JJEARN COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N(CC(C)C)CC(C)C)cc1 ZINC000002306923 554142222 /nfs/dbraw/zinc/14/22/22/554142222.db2.gz OYJQZSKHNAXCPR-QHCPKHFHSA-N 0 0 473.621 4.723 50 30 JJEARN CCOC(=O)[C@@](NC(=O)Nc1cccc(C(F)(F)F)c1)(Oc1ccc(F)cc1)C(F)(F)F ZINC000002311396 554143823 /nfs/dbraw/zinc/14/38/23/554143823.db2.gz VVNWJKAORULHFW-QGZVFWFLSA-N 0 0 468.325 4.867 50 30 JJEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(OC)cc1)C[C@H](C(C)C)OC3 ZINC000002314339 554144712 /nfs/dbraw/zinc/14/47/12/554144712.db2.gz JRCRHFMSSOWZGV-GOSISDBHSA-N 0 0 482.631 4.869 50 30 JJEARN COc1cccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)cc3)c3nc4ccccc4nc32)c1 ZINC000002337254 554154587 /nfs/dbraw/zinc/15/45/87/554154587.db2.gz UREYFCALRPMGAF-RWPZCVJISA-N 0 0 450.502 4.618 50 30 JJEARN C=CCSc1nnc2n1-c1nnc(SCC=C)n1-c1sc3c(c1-2)C[C@](C)(CC)OC3 ZINC000002357650 554164551 /nfs/dbraw/zinc/16/45/51/554164551.db2.gz CLPLPRCMXCQSHF-FQEVSTJZSA-N 0 0 458.638 4.688 50 30 JJEARN CC(=O)n1c(=O)cc(-c2cccs2)c(C#N)c1SCC(=O)c1ccc(Br)cc1 ZINC000002361978 554166249 /nfs/dbraw/zinc/16/62/49/554166249.db2.gz ABJDDNVQJWNEDS-UHFFFAOYSA-N 0 0 473.373 4.846 50 30 JJEARN Cc1ccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1 ZINC000002366225 554167597 /nfs/dbraw/zinc/16/75/97/554167597.db2.gz CXMPRCYRPOBSDJ-OCSSWDANSA-N 0 0 452.562 4.978 50 30 JJEARN COc1cccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)c1 ZINC000002370883 554170273 /nfs/dbraw/zinc/17/02/73/554170273.db2.gz ONZKBQWJMYNTPJ-WKULSOCRSA-N 0 0 464.529 4.927 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)N2CCc1ccccc1 ZINC000002382655 554176120 /nfs/dbraw/zinc/17/61/20/554176120.db2.gz SBXCBFMEYNVREC-RUZDIDTESA-N 0 0 488.481 4.585 50 30 JJEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc32)cc1C ZINC000002388806 554178853 /nfs/dbraw/zinc/17/88/53/554178853.db2.gz SBCVGKNRAUJDGV-CCVNUDIWSA-N 0 0 450.502 4.624 50 30 JJEARN COc1cccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)cc3)c3nc4ccccc4nc32)c1OC ZINC000002393834 554180705 /nfs/dbraw/zinc/18/07/05/554180705.db2.gz OHIWYAHKXLRIOO-WKULSOCRSA-N 0 0 480.528 4.627 50 30 JJEARN Cc1ccc(N2C(=O)[C@](NC(=O)c3ccccc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002398607 554184402 /nfs/dbraw/zinc/18/44/02/554184402.db2.gz NQKGQEOYQNSFDV-DEOSSOPVSA-N 0 0 456.464 4.716 50 30 JJEARN COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccccc2)cc1 ZINC000002401636 554186072 /nfs/dbraw/zinc/18/60/72/554186072.db2.gz AWACTGZUJJLTTL-NRFANRHFSA-N 0 0 452.514 4.967 50 30 JJEARN COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2cc(C)ccc2C)c2nc3ccccc3nc21 ZINC000002421890 554198751 /nfs/dbraw/zinc/19/87/51/554198751.db2.gz GGSPHNADXQIAKS-RWPZCVJISA-N 0 0 485.569 4.507 50 30 JJEARN COc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccccc2)cc1 ZINC000002424794 554200467 /nfs/dbraw/zinc/20/04/67/554200467.db2.gz KOXRIOKAQNIFDK-QHCPKHFHSA-N 0 0 482.540 4.879 50 30 JJEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 ZINC000002454001 554221178 /nfs/dbraw/zinc/22/11/78/554221178.db2.gz HLGYVVLXPZCKFK-UHFFFAOYSA-N 0 0 473.396 4.845 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000002487026 554226753 /nfs/dbraw/zinc/22/67/53/554226753.db2.gz VBVQNAJIEISOOG-XMMPIXPASA-N 0 0 478.570 4.654 50 30 JJEARN COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1cccc(Br)c1 ZINC000002544111 554234748 /nfs/dbraw/zinc/23/47/48/554234748.db2.gz WIXSHVYLHAVXAP-ZVHZXABRSA-N 0 0 484.375 4.997 50 30 JJEARN COc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc3ccccc3c2=O)c1 ZINC000002622957 554247180 /nfs/dbraw/zinc/24/71/80/554247180.db2.gz HHBSVEQUYPYULE-UHFFFAOYSA-N 0 0 488.544 4.572 50 30 JJEARN COc1ccc2cc(-c3cc(C(=O)OCC(=O)N(C)CCC#N)c4ccccc4n3)ccc2c1 ZINC000002631152 554253140 /nfs/dbraw/zinc/25/31/40/554253140.db2.gz NGZCNESWEHOIGP-UHFFFAOYSA-N 0 0 453.498 4.592 50 30 JJEARN CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(C#N)cc2)ccc1Cl ZINC000002661358 554274833 /nfs/dbraw/zinc/27/48/33/554274833.db2.gz DDGKDBUOWGQAFP-UHFFFAOYSA-N 0 0 460.342 4.942 50 30 JJEARN C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1nccs1 ZINC000002691337 554287058 /nfs/dbraw/zinc/28/70/58/554287058.db2.gz QIMIUUJULNISOW-UHFFFAOYSA-N 0 0 460.635 4.553 50 30 JJEARN C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 ZINC000002704340 554294865 /nfs/dbraw/zinc/29/48/65/554294865.db2.gz TUGOMORXGLMSFJ-VWLOTQADSA-N 0 0 467.477 4.832 50 30 JJEARN COc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OC(C)C ZINC000002757209 554328729 /nfs/dbraw/zinc/32/87/29/554328729.db2.gz NCRCTPSTIOKAKA-HXUWFJFHSA-N 0 0 475.408 4.764 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000002757978 554329602 /nfs/dbraw/zinc/32/96/02/554329602.db2.gz XBUZLYMJOYKIMK-FQRUVTKNSA-N 0 0 495.019 4.957 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000002757981 554329630 /nfs/dbraw/zinc/32/96/30/554329630.db2.gz XBUZLYMJOYKIMK-FNZWTVRRSA-N 0 0 495.019 4.957 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC ZINC000002758238 554329870 /nfs/dbraw/zinc/32/98/70/554329870.db2.gz GUWYGZXORQZPOT-RXFWQSSRSA-N 0 0 461.558 4.637 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000002758756 554330268 /nfs/dbraw/zinc/33/02/68/554330268.db2.gz QUAJNIPFRKGSPX-AVRWGWEMSA-N 0 0 481.976 4.900 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002765331 554333424 /nfs/dbraw/zinc/33/34/24/554333424.db2.gz GGAWASQNOTUBQO-IQGLISFBSA-N 0 0 476.529 4.918 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002765329 554333435 /nfs/dbraw/zinc/33/34/35/554333435.db2.gz GGAWASQNOTUBQO-AVRWGWEMSA-N 0 0 476.529 4.918 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(F)cc2)c(OC)c1 ZINC000002768735 554335087 /nfs/dbraw/zinc/33/50/87/554335087.db2.gz UDEPVTJPQHCHLK-RUZDIDTESA-N 0 0 465.521 4.944 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002772136 554337429 /nfs/dbraw/zinc/33/74/29/554337429.db2.gz CGYIECZMEFDUEN-CJAUYULYSA-N 0 0 476.529 4.918 50 30 JJEARN C=CCOc1c(Cl)cc([C@H]2NC(=S)N=C(c3ccccc3)C2C(=O)OCC)cc1OCC ZINC000002773585 554338154 /nfs/dbraw/zinc/33/81/54/554338154.db2.gz WRSXXBZQPPZZLL-OAQYLSRUSA-N 0 0 472.994 4.797 50 30 JJEARN Cc1cc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1 ZINC000002776060 554339460 /nfs/dbraw/zinc/33/94/60/554339460.db2.gz PRRBMWXJJGYONM-UHFFFAOYSA-N 0 0 466.369 4.883 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002792834 554348307 /nfs/dbraw/zinc/34/83/07/554348307.db2.gz RVQBDHQEBDXGSM-GAJHUEQPSA-N 0 0 482.558 4.598 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002806059 554356793 /nfs/dbraw/zinc/35/67/93/554356793.db2.gz UXJMVWSNCRUMAR-KSFYIVLOSA-N 0 0 452.532 4.971 50 30 JJEARN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1OC ZINC000002813871 554361546 /nfs/dbraw/zinc/36/15/46/554361546.db2.gz RHMFJJCFLBDZCV-PDGQHHTCSA-N 0 0 474.332 4.719 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1coc2ccccc2c1=O ZINC000002824590 554365737 /nfs/dbraw/zinc/36/57/37/554365737.db2.gz RMPPWGQORIPSSB-JOCHJYFZSA-N 0 0 467.587 4.693 50 30 biogenic JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002826417 554366357 /nfs/dbraw/zinc/36/63/57/554366357.db2.gz QUZWRYNAKDVDGZ-KSFYIVLOSA-N 0 0 452.532 4.971 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000002835275 554369065 /nfs/dbraw/zinc/36/90/65/554369065.db2.gz ZKFNGAMUDHDIMG-UHFFFAOYSA-N 0 0 474.340 4.533 50 30 JJEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000002842936 554373924 /nfs/dbraw/zinc/37/39/24/554373924.db2.gz HLNXVRXOMNVCJW-FQEVSTJZSA-N 0 0 488.521 4.659 50 30 JJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br ZINC000002865819 554391527 /nfs/dbraw/zinc/39/15/27/554391527.db2.gz DICLUFZAEBVLSU-UHFFFAOYSA-N 0 0 485.379 4.888 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1cccc(OC)c1 ZINC000002868480 554393900 /nfs/dbraw/zinc/39/39/00/554393900.db2.gz RTMLDSIPQAUSAB-FQRUVTKNSA-N 0 0 460.574 4.686 50 30 JJEARN C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000002884436 554405506 /nfs/dbraw/zinc/40/55/06/554405506.db2.gz FHUWSMRBEXPCEW-FQEVSTJZSA-N 0 0 451.552 4.792 50 30 JJEARN O=c1cn[nH]c(=S)n1N=Cc1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000004137459 554475944 /nfs/dbraw/zinc/47/59/44/554475944.db2.gz YYGUGRRHIZEVOV-JEWPKMHUSA-N 0 0 452.543 4.539 50 30 JJEARN O=C1CCCC2=C1[C@H](c1ccncc1)c1c(=O)[nH]c(SCc3ccccc3Cl)nc1N2 ZINC000005074951 554486251 /nfs/dbraw/zinc/48/62/51/554486251.db2.gz BAQXYGWCKVYPPY-SFHVURJKSA-N 0 0 450.951 4.675 50 30 JJEARN C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccn3)c(OC)c2)SC1=S ZINC000006395980 554533109 /nfs/dbraw/zinc/53/31/09/554533109.db2.gz XRAIHVFMHNAKLQ-GZTJUZNOSA-N 0 0 477.405 4.819 50 30 JJEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(C)cc2)nc1C ZINC000006407210 554533935 /nfs/dbraw/zinc/53/39/35/554533935.db2.gz MNQOGPKMRKUIBK-HXUWFJFHSA-N 0 0 492.553 4.646 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C ZINC000006444574 554538971 /nfs/dbraw/zinc/53/89/71/554538971.db2.gz KVPANABJWPJIIT-HRFSGMKKSA-N 0 0 491.584 4.563 50 30 JJEARN O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1 ZINC000006446233 554540494 /nfs/dbraw/zinc/54/04/94/554540494.db2.gz IGMUCZHGDUNOFC-NRFANRHFSA-N 0 0 456.479 4.808 50 30 JJEARN O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000006460556 554542552 /nfs/dbraw/zinc/54/25/52/554542552.db2.gz DSCIWXWEFQRUTA-FQEVSTJZSA-N 0 0 457.467 4.987 50 30 JJEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3cccc([N+](=O)[O-])c3)nc(Nc3ccccc3)n2)cc1 ZINC000008402727 554576481 /nfs/dbraw/zinc/57/64/81/554576481.db2.gz IQBDUZMSQWXMKW-OEAKJJBVSA-N 0 0 471.437 4.621 50 30 JJEARN CCCCN(CCCC)c1nc(N=NCc2ccc(O)cc2O)nc(Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000008427576 554582936 /nfs/dbraw/zinc/58/29/36/554582936.db2.gz PAPRIPITMFQRBE-PCLIKHOPSA-N 0 0 494.556 4.787 50 30 JJEARN C=CCN1C(=O)C(=CNc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)N(CCCC)C1=O ZINC000008431308 554584344 /nfs/dbraw/zinc/58/43/44/554584344.db2.gz FABLRZZJJJHOHJ-CAPFRKAQSA-N 0 0 465.937 4.644 50 30 JJEARN CCOc1cc(N(CC)CC)ccc1/C=C1\S/C(=N/c2ccc(C(=O)OC)cc2)N(C)C1=O ZINC000008438908 554589917 /nfs/dbraw/zinc/58/99/17/554589917.db2.gz ICCFFOKTHRNFLK-INCSMEFSSA-N 0 0 467.591 4.952 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000008439703 554590810 /nfs/dbraw/zinc/59/08/10/554590810.db2.gz ONEFJMBIHQKOJU-QMHKHESXSA-N 0 0 453.560 4.777 50 30 JJEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccc(Br)cc1F ZINC000008451073 554597033 /nfs/dbraw/zinc/59/70/33/554597033.db2.gz CVWRWARIHJLCSS-UHFFFAOYSA-N 0 0 486.322 4.981 50 30 JJEARN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1Cc1cccnc1 ZINC000008741471 554644004 /nfs/dbraw/zinc/64/40/04/554644004.db2.gz MDMPVUDYBJYHQD-XMMPIXPASA-N 0 0 458.514 4.576 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c(C)c1 ZINC000008744199 554647434 /nfs/dbraw/zinc/64/74/34/554647434.db2.gz DXIFDBHDSGFZPZ-XMMPIXPASA-N 0 0 498.645 4.536 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c(C)c1 ZINC000008744198 554647451 /nfs/dbraw/zinc/64/74/51/554647451.db2.gz DXIFDBHDSGFZPZ-DEOSSOPVSA-N 0 0 498.645 4.536 50 30 JJEARN COCc1nc2ccccc2c(C)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000008753498 554655188 /nfs/dbraw/zinc/65/51/88/554655188.db2.gz IBKMPNRIOKPLMR-CQSZACIVSA-N 0 0 463.559 4.543 50 30 JJEARN COc1ccc2c(CCNC(=Nc3nc(C)cc(C)n3)NC(=O)CCc3ccccc3)c[nH]c2c1 ZINC000008758460 554660206 /nfs/dbraw/zinc/66/02/06/554660206.db2.gz QHEUISXKUJFKSR-UHFFFAOYSA-N 0 0 470.577 4.992 50 30 JJEARN COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C/C=N\OCc1ccc(Cl)c(Cl)c1 ZINC000008762282 554661880 /nfs/dbraw/zinc/66/18/80/554661880.db2.gz FGIBWDGXHFPBLG-KALUYTGESA-N 0 0 489.311 4.731 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000008827362 554717393 /nfs/dbraw/zinc/71/73/93/554717393.db2.gz NHSGQEZPGRNISL-QHCPKHFHSA-N 0 0 479.964 4.912 50 30 JJEARN CC(C)CNC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc21 ZINC000008836175 554735937 /nfs/dbraw/zinc/73/59/37/554735937.db2.gz OFMOVYGZQNMZNO-LUOAPIJWSA-N 0 0 455.349 4.742 50 30 JJEARN C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=c1\sc2nc3ccccc3n2c1=O ZINC000008837667 554738858 /nfs/dbraw/zinc/73/88/58/554738858.db2.gz GQOHWJREMHBANP-UQQQWYQISA-N 0 0 499.548 4.551 50 30 JJEARN Cc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)o1 ZINC000008846402 554745004 /nfs/dbraw/zinc/74/50/04/554745004.db2.gz ZJFYJJTZRREDJL-XVTZWQNCSA-N 0 0 453.560 4.733 50 30 JJEARN COc1ccnc(Oc2cccc(C(F)(F)F)c2)c1C(=O)N/C=N/OCc1cccc(F)c1 ZINC000008855396 554750979 /nfs/dbraw/zinc/75/09/79/554750979.db2.gz JCJVMMDZPFYQKQ-UHFFFAOYSA-N 0 0 463.387 4.930 50 30 JJEARN COc1cc([C@@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@@](C)(O)[C@H]2C(C)=O)ccc1O ZINC000008856836 554753001 /nfs/dbraw/zinc/75/30/01/554753001.db2.gz RFVHJIZLWILSIT-TZRRMPRUSA-N 0 0 488.378 4.562 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000008858105 554754792 /nfs/dbraw/zinc/75/47/92/554754792.db2.gz ZSWIBVCHJGGEKV-XMMPIXPASA-N 0 0 474.513 4.671 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000008859763 554756375 /nfs/dbraw/zinc/75/63/75/554756375.db2.gz IHJVSCYQSJRIOF-VWLOTQADSA-N 0 0 487.556 4.515 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)c1C#N ZINC000008860853 554757279 /nfs/dbraw/zinc/75/72/79/554757279.db2.gz QDSQHODCDGIAAM-RXVVDRJESA-N 0 0 463.607 4.541 50 30 JJEARN N#CC1(NC(=O)CSc2nnc(COc3ccccc3Cl)n2-c2ccccc2)CCCC1 ZINC000008861112 554757932 /nfs/dbraw/zinc/75/79/32/554757932.db2.gz DHCUXZKVXAJGPI-UHFFFAOYSA-N 0 0 467.982 4.544 50 30 JJEARN Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 ZINC000008871190 554766394 /nfs/dbraw/zinc/76/63/94/554766394.db2.gz YDERQSIMRTUMNZ-WYMPLXKRSA-N 0 0 467.963 4.597 50 30 JJEARN Clc1ccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)cc1 ZINC000008872058 554768119 /nfs/dbraw/zinc/76/81/19/554768119.db2.gz YTTUOCRJFFWATM-WGOQTCKBSA-N 0 0 475.940 4.811 50 30 JJEARN C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)c(OCC)c2)SC1=S ZINC000008872069 554768373 /nfs/dbraw/zinc/76/83/73/554768373.db2.gz YGKROHMKYNHQOB-UNOMPAQXSA-N 0 0 470.528 4.600 50 30 JJEARN Cc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(C)n1-c1ccccc1 ZINC000008872290 554768600 /nfs/dbraw/zinc/76/86/00/554768600.db2.gz AFLHTNGABOWNQT-ZXVVBBHZSA-N 0 0 458.614 4.706 50 30 JJEARN C=CCN1C(=O)/C(=C\c2ccccc2OCCOCCOc2ccc(C)cc2)SC1=S ZINC000008872467 554768845 /nfs/dbraw/zinc/76/88/45/554768845.db2.gz PAABGNQPWVBYRV-OQKWZONESA-N 0 0 455.601 4.857 50 30 JJEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccc(Cl)cc3Cl)nc(N3CCCC3)n2)cc1 ZINC000008872744 554769480 /nfs/dbraw/zinc/76/94/80/554769480.db2.gz KEDDUCDBAFVVBN-FSJBWODESA-N 0 0 473.324 4.876 50 30 JJEARN COc1ccc(Nc2nc(N=NCc3ccc(OC)c(OC)c3)nc(Nc3ccccc3)n2)cc1 ZINC000008872843 554769513 /nfs/dbraw/zinc/76/95/13/554769513.db2.gz ILAYOIKTNHKPNT-WGOQTCKBSA-N 0 0 471.521 4.831 50 30 JJEARN Cc1ccccc1CN=Nc1nc(NCc2ccccc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000008872873 554769764 /nfs/dbraw/zinc/76/97/64/554769764.db2.gz YSEBIDAGKHYGSG-WGOQTCKBSA-N 0 0 454.494 4.890 50 30 JJEARN O=C(N=C(Cn1cncn1)NOCc1c(Cl)cccc1Cl)Nc1ccc(Cl)cc1 ZINC000008873757 554770455 /nfs/dbraw/zinc/77/04/55/554770455.db2.gz ZMGJIBXNNNOLNE-UHFFFAOYSA-N 0 0 453.717 4.590 50 30 JJEARN CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C\c2ccc(C(=O)OC)cc2)C1=O ZINC000008892181 554780326 /nfs/dbraw/zinc/78/03/26/554780326.db2.gz PGJHASCUPJEITB-HKWRFOASSA-N 0 0 493.581 4.632 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008903241 554797237 /nfs/dbraw/zinc/79/72/37/554797237.db2.gz OIOITTWZRKTDAO-QHCPKHFHSA-N 0 0 479.964 4.994 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008903250 554797246 /nfs/dbraw/zinc/79/72/46/554797246.db2.gz OIOITTWZRKTDAO-HSZRJFAPSA-N 0 0 479.964 4.994 50 30 JJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)cc2OC)C3=O)cc1OC ZINC000008918010 554813749 /nfs/dbraw/zinc/81/37/49/554813749.db2.gz QHLXFGZVRYORPO-ROTLSHHCSA-N 0 0 492.480 4.565 50 30 biogenic JJEARN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCc1cccnc1 ZINC000008918620 554815311 /nfs/dbraw/zinc/81/53/11/554815311.db2.gz RYPQXZVEPYOORM-NETBGATESA-N 0 0 478.633 4.922 50 30 biogenic JJEARN CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000008918867 554815787 /nfs/dbraw/zinc/81/57/87/554815787.db2.gz KGQHLKDVSVYGMU-GOSISDBHSA-N 0 0 456.545 4.709 50 30 JJEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(C)cc2)nc1C ZINC000008926713 554824050 /nfs/dbraw/zinc/82/40/50/554824050.db2.gz MNQOGPKMRKUIBK-FQEVSTJZSA-N 0 0 492.553 4.646 50 30 JJEARN N#Cc1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1 ZINC000008952869 554836614 /nfs/dbraw/zinc/83/66/14/554836614.db2.gz WSUHAAPILZGRQG-UHFFFAOYSA-N 0 0 484.509 4.651 50 30 JJEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OCC(=O)OCc4ccccc4)ccc3C1=O)cn2C ZINC000008993676 554853915 /nfs/dbraw/zinc/85/39/15/554853915.db2.gz JNJPVZWFBFANFT-RPPGKUMJSA-N 0 0 469.493 4.925 50 30 JJEARN S=C(NCc1ccccc1)N/N=C/c1ccc(OCCOc2ccc(Br)cc2)cc1 ZINC000008993748 554853951 /nfs/dbraw/zinc/85/39/51/554853951.db2.gz OCBXSZKRKCURFA-YZSQISJMSA-N 0 0 484.419 4.905 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(O)c2)cc1 ZINC000009008011 554861864 /nfs/dbraw/zinc/86/18/64/554861864.db2.gz CRRLHXHNTNYYDW-FQEVSTJZSA-N 0 0 450.516 4.647 50 30 JJEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccc(Cl)cc2c(=O)n1CC(C)C ZINC000009091480 554891867 /nfs/dbraw/zinc/89/18/67/554891867.db2.gz VBQHRTNMURBWFA-UHFFFAOYSA-N 0 0 477.011 4.690 50 30 JJEARN COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000009119780 554911317 /nfs/dbraw/zinc/91/13/17/554911317.db2.gz DENPLSFQNCGYQZ-UHFFFAOYSA-N 0 0 481.599 4.585 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CSc1ncnc3c1cnn3-c1ccccc1)CCCCC2 ZINC000009125770 554918328 /nfs/dbraw/zinc/91/83/28/554918328.db2.gz SWQHAJWFPGWQPK-UHFFFAOYSA-N 0 0 460.588 4.748 50 30 JJEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nc3ccccc3n2C(C)C)c1C#N ZINC000009199460 554971029 /nfs/dbraw/zinc/97/10/29/554971029.db2.gz OOVSKQFNGMVTRS-GOSISDBHSA-N 0 0 451.596 4.817 50 30 JJEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nc4ccccc4c(=O)[nH]3)sc2C1 ZINC000009234411 555008031 /nfs/dbraw/zinc/00/80/31/555008031.db2.gz KZFYDVKXMDJDTP-ZDUSSCGKSA-N 0 0 452.605 4.738 50 30 JJEARN O=S(=O)(c1cccc(-c2csc(N=NCc3ccc(Cl)cc3Cl)n2)c1)N1CCOCC1 ZINC000009303549 555077083 /nfs/dbraw/zinc/07/70/83/555077083.db2.gz LUHWWWPTZWJHRC-FSJBWODESA-N 0 0 497.429 4.584 50 30 JJEARN CCCCS(=O)(=O)C[C@@H](O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N ZINC000009434020 555204640 /nfs/dbraw/zinc/20/46/40/555204640.db2.gz VOAMADMXWIFILG-NRFANRHFSA-N 0 0 496.654 4.964 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009463369 555233407 /nfs/dbraw/zinc/23/34/07/555233407.db2.gz BBKTUKOIRDBSQT-XMMPIXPASA-N 0 0 459.498 4.885 50 30 JJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c1C#N ZINC000009463986 555234947 /nfs/dbraw/zinc/23/49/47/555234947.db2.gz SSAIIPSLZKQCIW-UHFFFAOYSA-N 0 0 481.723 4.769 50 30 JJEARN C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000013138089 555334701 /nfs/dbraw/zinc/33/47/01/555334701.db2.gz UMCZSPSCKFPIKS-ZDUSSCGKSA-N 0 0 491.932 4.863 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)nnc1-c1ccccc1 ZINC000009634276 555339016 /nfs/dbraw/zinc/33/90/16/555339016.db2.gz JHRGEWKHEDDJSV-UHFFFAOYSA-N 0 0 492.523 4.906 50 30 JJEARN N#CCCn1c2ccccc2nc1SCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000009634756 555340504 /nfs/dbraw/zinc/34/05/04/555340504.db2.gz WXRIJYNOVDIJCA-FQEVSTJZSA-N 0 0 462.575 4.567 50 30 JJEARN Cc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013142565 555341006 /nfs/dbraw/zinc/34/10/06/555341006.db2.gz QGMUJAJUHIUGKH-KKJJZKEWSA-N 0 0 459.553 4.599 50 30 JJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c1C#N ZINC000009548714 555345306 /nfs/dbraw/zinc/34/53/06/555345306.db2.gz JHTHJKJNXNFANZ-UHFFFAOYSA-N 0 0 472.574 4.807 50 30 JJEARN Cc1cc(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)n2c3ccccc3nc2c1C#N ZINC000013149064 555351355 /nfs/dbraw/zinc/35/13/55/555351355.db2.gz NQCVQYVSCIGMSR-UHFFFAOYSA-N 0 0 452.442 4.720 50 30 JJEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(Br)c1O ZINC000009560035 555355915 /nfs/dbraw/zinc/35/59/15/555355915.db2.gz PPUQCOVGSSLGEV-JSGCOSHPSA-N 0 0 476.754 4.821 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cccnc3)cs2)c1 ZINC000009664418 555373652 /nfs/dbraw/zinc/37/36/52/555373652.db2.gz FCUOTDVOHANREE-UHFFFAOYSA-N 0 0 476.583 4.839 50 30 JJEARN C=CCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000013304388 555374231 /nfs/dbraw/zinc/37/42/31/555374231.db2.gz KUSBHPUYGYBQBU-UHFFFAOYSA-N 0 0 479.880 4.761 50 30 JJEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)nc2sc(C)c(C)c2c1=O ZINC000009666177 555378121 /nfs/dbraw/zinc/37/81/21/555378121.db2.gz VOELTCOGPRVLRF-LLVKDONJSA-N 0 0 453.511 4.797 50 30 JJEARN Cc1cccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)nc3ccccc3c2=O)c1C ZINC000009580442 555385722 /nfs/dbraw/zinc/38/57/22/555385722.db2.gz RUHFQAOZDPZMRB-UHFFFAOYSA-N 0 0 485.525 4.513 50 30 JJEARN COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1CN1CCOCC1 ZINC000013424300 555398397 /nfs/dbraw/zinc/39/83/97/555398397.db2.gz RLQDFMHJOKBHCV-UHFFFAOYSA-N 0 0 479.617 4.928 50 30 JJEARN COc1cccc([C@@H]2c3c(=O)[nH]c(SCC(C)C)nc3NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000009608756 555436657 /nfs/dbraw/zinc/43/66/57/555436657.db2.gz VYDSSDKQQLCOMU-SFHVURJKSA-N 0 0 469.607 4.736 50 30 JJEARN COc1cccc(-n2cnnc2S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)c1 ZINC000009788871 555505965 /nfs/dbraw/zinc/50/59/65/555505965.db2.gz KJBAWZIMELBKKC-AWEZNQCLSA-N 0 0 453.593 4.597 50 30 JJEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC(C)C)cc2)cc(OC)c1OC ZINC000013568563 555506423 /nfs/dbraw/zinc/50/64/23/555506423.db2.gz PVIWQUCPIAEAGT-YLJYHZDGSA-N 0 0 465.546 4.504 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000019848168 555509538 /nfs/dbraw/zinc/50/95/38/555509538.db2.gz NAWKOZDWUHCCFG-KCYKTTMJSA-N 0 0 467.562 4.971 50 30 JJEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1Br ZINC000019848642 555510202 /nfs/dbraw/zinc/51/02/02/555510202.db2.gz BTSZYUKNOWGMCR-NRFANRHFSA-N 0 0 490.394 4.800 50 30 JJEARN C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)COC(C)(C)C4)c1ccc(Br)cc1 ZINC000013574939 555513479 /nfs/dbraw/zinc/51/34/79/555513479.db2.gz VUTXDBYLFRZBMQ-RPPGKUMJSA-N 0 0 486.395 4.894 50 30 JJEARN COc1cc([C@H]2C3C(=O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3nc(C)nn32)cc(OC)c1OC ZINC000013575038 555513771 /nfs/dbraw/zinc/51/37/71/555513771.db2.gz XMDPSZVWYVGIRE-CMJOXMDJSA-N 0 0 480.952 4.681 50 30 JJEARN CCOc1ccc(NC(=O)c2sc3nc(N)c(C#N)c(-c4ccc(OC)c(OC)c4)c3c2N)cc1 ZINC000019904861 555536176 /nfs/dbraw/zinc/53/61/76/555536176.db2.gz IAVDHJSQRXAIBC-UHFFFAOYSA-N 0 0 489.557 4.668 50 30 JJEARN C[C@@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000013619162 555537532 /nfs/dbraw/zinc/53/75/32/555537532.db2.gz AHVKCAGDQPGHOF-VWKPWSFCSA-N 0 0 454.983 4.804 50 30 JJEARN C=CCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S ZINC000013648164 555552531 /nfs/dbraw/zinc/55/25/31/555552531.db2.gz GFOFGNDVBZWAAX-ATVHPVEESA-N 0 0 451.598 4.541 50 30 JJEARN CCOC1(OCC)[C@@H](/C=C/c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC ZINC000019944893 555563094 /nfs/dbraw/zinc/56/30/94/555563094.db2.gz MGSIIHRFMAUAKD-QKTRXYFASA-N 0 0 499.629 4.604 50 30 JJEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2Cc2ccccc2)cc1 ZINC000013686882 555580445 /nfs/dbraw/zinc/58/04/45/555580445.db2.gz WATSFUIBUKMNJF-PQHDRGKASA-N 0 0 475.570 4.864 50 30 JJEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccc(OC)c(OC)c3)CO4)C2=O)cc1OC ZINC000013731921 555604085 /nfs/dbraw/zinc/60/40/85/555604085.db2.gz PILBQSKJARCHCA-ZRGSRPPYSA-N 0 0 489.524 4.689 50 30 JJEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000020029200 555604502 /nfs/dbraw/zinc/60/45/02/555604502.db2.gz BHTOGBOFJKDHMV-SANMLTNESA-N 0 0 492.616 4.508 50 30 JJEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)n1 ZINC000013739516 555607091 /nfs/dbraw/zinc/60/70/91/555607091.db2.gz NWKJUCHNBBJFGT-UHFFFAOYSA-N 0 0 453.427 4.529 50 30 JJEARN CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C(C)=C1C(=O)c1ccccc1 ZINC000020069923 555626903 /nfs/dbraw/zinc/62/69/03/555626903.db2.gz ZYQVUICTXAPWGN-DEOSSOPVSA-N 0 0 458.480 4.793 50 30 JJEARN O=C1N/C(=N\N=C\c2ccccc2Cl)S/C1=C/c1ccc(Br)c([N+](=O)[O-])c1 ZINC000020073600 555628218 /nfs/dbraw/zinc/62/82/18/555628218.db2.gz IHHTVOVJUSDJNC-LOLMUVSESA-N 0 0 465.716 4.605 50 30 JJEARN CCCCOc1ccc(/C=C2\S/C(=N\S(=O)(=O)c3cccs3)N(CC)C2=O)cc1OC ZINC000013843805 555632653 /nfs/dbraw/zinc/63/26/53/555632653.db2.gz PDRATZIZPNJYOY-DGPABIPKSA-N 0 0 480.633 4.617 50 30 JJEARN C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1 ZINC000013843752 555632675 /nfs/dbraw/zinc/63/26/75/555632675.db2.gz PKEVHGBRHPHASL-IVTNFPRSSA-N 0 0 491.432 4.859 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000013882287 555640614 /nfs/dbraw/zinc/64/06/14/555640614.db2.gz RMQLOZWPORAHMC-XMMPIXPASA-N 0 0 462.502 4.623 50 30 JJEARN C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)C1=O ZINC000013939712 555649598 /nfs/dbraw/zinc/64/95/98/555649598.db2.gz CCGMCVQQHRCSML-WQRHYEAKSA-N 0 0 476.323 4.845 50 30 JJEARN COc1ccc(-c2cc(C(=O)OCC(=O)Nc3oc(C)c(C)c3C#N)c3ccccc3n2)cc1 ZINC000010217074 555649734 /nfs/dbraw/zinc/64/97/34/555649734.db2.gz AILPVZKEZQMACX-UHFFFAOYSA-N 0 0 455.470 4.787 50 30 JJEARN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OC)c(C)c2OC)C1=O ZINC000013940625 555651588 /nfs/dbraw/zinc/65/15/88/555651588.db2.gz DMQZCJAKBOGZQW-PDGQHHTCSA-N 0 0 487.961 4.527 50 30 JJEARN Cc1ccc(S(=O)(=O)N=C(Nc2cccc(C(F)(F)F)c2)Nc2nc(C)cc(C)n2)cc1 ZINC000013942801 555654235 /nfs/dbraw/zinc/65/42/35/555654235.db2.gz LFJOTSGVYBKXFT-UHFFFAOYSA-N 0 0 463.485 4.690 50 30 JJEARN CCOc1cccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1 ZINC000020177763 555683386 /nfs/dbraw/zinc/68/33/86/555683386.db2.gz SOENZDAZVKEGQM-FIMBPPNMSA-N 0 0 495.616 4.964 50 30 JJEARN CCCN(CCC)S(=O)(=O)c1ccc2c(c1)c(/C=N/NC(=S)Nc1ccc(C)cc1C)cn2C ZINC000020183356 555690553 /nfs/dbraw/zinc/69/05/53/555690553.db2.gz BAEWGPLLFFKNIM-WGOQTCKBSA-N 0 0 499.706 4.926 50 30 JJEARN O=C1CCCC2=C1C(c1cc(Cl)ccc1OS(=O)(=O)c1ccccc1)C1=C(CCCC1=O)N2 ZINC000020232632 555723125 /nfs/dbraw/zinc/72/31/25/555723125.db2.gz SNAHOAMRIXYDPK-UHFFFAOYSA-N 0 0 483.973 4.809 50 30 JJEARN CCOCCCn1c(SCc2cccc(C#N)c2)nc2ccc(Br)cc2c1=O ZINC000014251445 555753838 /nfs/dbraw/zinc/75/38/38/555753838.db2.gz MDDQNZMHEPYXQA-UHFFFAOYSA-N 0 0 458.381 4.750 50 30 JJEARN N#Cc1c2c(c(N3CCOCC3)nc1SCC(=O)NC(c1ccccc1)c1ccccc1)CCCC2 ZINC000020588929 555837537 /nfs/dbraw/zinc/83/75/37/555837537.db2.gz XXZDLPJFPZNVFT-UHFFFAOYSA-N 0 0 498.652 4.667 50 30 JJEARN N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000015840304 556023414 /nfs/dbraw/zinc/02/34/14/556023414.db2.gz AHRJFFFQNXTFRG-JLHYYAGUSA-N 0 0 466.516 4.900 50 30 JJEARN Cc1ccc2c(c1)-n1c(-c3ccccc3C)c3c(c1[C@H](c1ccc(C#N)cc1)O2)n(C)c(=O)n(C)c3=O ZINC000015858866 556026905 /nfs/dbraw/zinc/02/69/05/556026905.db2.gz JZYMHQZRIJPNJF-NDEPHWFRSA-N 0 0 488.547 4.665 50 30 JJEARN CCOC(=O)c1c(NC(=O)CCCCC(=O)OC)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023324056 556041072 /nfs/dbraw/zinc/04/10/72/556041072.db2.gz LGRWTHCWAXKYHV-VWLOTQADSA-N 0 0 468.575 4.547 50 30 JJEARN CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000012556258 556042220 /nfs/dbraw/zinc/04/22/20/556042220.db2.gz KGNRTFMDMNKOKE-QHCPKHFHSA-N 0 0 476.374 4.637 50 30 JJEARN CC(C)[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000012556257 556042265 /nfs/dbraw/zinc/04/22/65/556042265.db2.gz KGNRTFMDMNKOKE-HSZRJFAPSA-N 0 0 476.374 4.637 50 30 JJEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1ccc(Oc2ccccc2)cc1 ZINC000012561210 556054064 /nfs/dbraw/zinc/05/40/64/556054064.db2.gz MFFLBNIYCUZXHT-UHFFFAOYSA-N 0 0 463.559 4.982 50 30 JJEARN COc1cccc([C@H](CN2CCN(C(=O)c3cc(F)cc(F)c3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023434170 556057352 /nfs/dbraw/zinc/05/73/52/556057352.db2.gz UMKDTRZHGYPAMB-MHZLTWQESA-N 0 0 491.538 4.561 50 30 JJEARN C=CCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1nc2c(s1)CCCC2 ZINC000023688533 556083272 /nfs/dbraw/zinc/08/32/72/556083272.db2.gz NGQADGQFWMXKRA-UHFFFAOYSA-N 0 0 454.621 4.661 50 30 JJEARN CCOc1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c(OCC)c1 ZINC000012628563 556093394 /nfs/dbraw/zinc/09/33/94/556093394.db2.gz ROCFVUAQTSLGKY-BCIXYHELSA-N 0 0 466.537 4.710 50 30 JJEARN C=CCn1c(COc2cccc(C)c2)nnc1SCc1nc2cc(Cl)ccc2c(=O)[nH]1 ZINC000023934874 556101524 /nfs/dbraw/zinc/10/15/24/556101524.db2.gz OXHUFEMDIICERJ-UHFFFAOYSA-N 0 0 453.955 4.534 50 30 JJEARN C=CCn1c(S[C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1ccoc1C ZINC000012803361 556114534 /nfs/dbraw/zinc/11/45/34/556114534.db2.gz CBSPTKFBDASWGV-IBGZPJMESA-N 0 0 450.608 4.994 50 30 JJEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccccc1-c1ncc(-c2ccccc2)o1 ZINC000012862345 556119632 /nfs/dbraw/zinc/11/96/32/556119632.db2.gz PMJWPPBSTZBELL-UHFFFAOYSA-N 0 0 486.553 4.732 50 30 JJEARN C=CCNc1nnc(SCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)Cc2cccs2)s1 ZINC000012865918 556120603 /nfs/dbraw/zinc/12/06/03/556120603.db2.gz QSEKOCRFWZYBLT-INIZCTEOSA-N 0 0 474.677 4.958 50 30 JJEARN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1 ZINC000012879168 556122731 /nfs/dbraw/zinc/12/27/31/556122731.db2.gz NGKJHXYXCSJQPB-FPDMQFDYSA-N 0 0 450.575 4.676 50 30 biogenic JJEARN COc1cc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCO5)cc2c1OCCO2 ZINC000012889138 556124569 /nfs/dbraw/zinc/12/45/69/556124569.db2.gz IBBBVVWYULHCCI-LJQANCHMSA-N 0 0 487.552 4.835 50 30 biogenic JJEARN N#CCC(=O)Nc1ccc(C(=O)O[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1 ZINC000012980056 556173012 /nfs/dbraw/zinc/17/30/12/556173012.db2.gz XODJKEORYVYGCG-QFIPXVFZSA-N 0 0 492.875 4.637 50 30 JJEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4F)nn32)cc(OC)c1OC ZINC000016943505 556181701 /nfs/dbraw/zinc/18/17/01/556181701.db2.gz WHLOBTHQGGXRDF-JOCHJYFZSA-N 0 0 496.564 4.757 50 30 JJEARN CCOC(=O)c1cc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)n(-c2ccc(OC)cc2)n1 ZINC000025150822 556191550 /nfs/dbraw/zinc/19/15/50/556191550.db2.gz QZCIFDSRWWVVQK-UHFFFAOYSA-N 0 0 466.497 4.849 50 30 JJEARN CC[C@@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000017016722 556204756 /nfs/dbraw/zinc/20/47/56/556204756.db2.gz AYXDYSHKRLQVQM-DQSKBCGISA-N 0 0 464.360 4.841 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000017163037 556230116 /nfs/dbraw/zinc/23/01/16/556230116.db2.gz WUZMATFLIOOLFX-IBGZPJMESA-N 0 0 462.527 4.720 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)N=C1N=C(SCc3ccccc3F)NN1[C@@H]2c1ccc(O)cc1 ZINC000017242637 556243605 /nfs/dbraw/zinc/24/36/05/556243605.db2.gz BRRFFXMMQMCGOH-OAQYLSRUSA-N 0 0 450.539 4.695 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000026458938 556254494 /nfs/dbraw/zinc/25/44/94/556254494.db2.gz LALZJCSJUPVWCM-QHCPKHFHSA-N 0 0 463.461 4.771 50 30 JJEARN N#Cc1ccc(CN2CCN(C(=O)Cc3csc(-c4c(Cl)cccc4Cl)n3)CC2)cc1 ZINC000013068394 556264663 /nfs/dbraw/zinc/26/46/63/556264663.db2.gz BXEICVNJVLHSDE-UHFFFAOYSA-N 0 0 471.413 4.875 50 30 JJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000027022168 556271322 /nfs/dbraw/zinc/27/13/22/556271322.db2.gz NGHUHZDSXBBESQ-GOSISDBHSA-N 0 0 451.573 4.914 50 30 JJEARN CCN=C(Nc1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2cccc(OC)c2)C1=O ZINC000017991417 556274762 /nfs/dbraw/zinc/27/47/62/556274762.db2.gz LONNSEVRUFHRQQ-QGZVFWFLSA-N 0 0 452.363 4.664 50 30 JJEARN CCOc1cc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)o2)cc(OCC)c1OCC ZINC000013075029 556276083 /nfs/dbraw/zinc/27/60/83/556276083.db2.gz UUXWTFQLCCHJNF-HNNXBMFYSA-N 0 0 482.562 4.924 50 30 JJEARN C[C@H](OC(=O)c1ccc(Cl)cc1NC(=O)c1cccs1)C(=O)NC1(C#N)CCCCC1 ZINC000013075147 556276465 /nfs/dbraw/zinc/27/64/65/556276465.db2.gz NJJHASAITSVELW-AWEZNQCLSA-N 0 0 459.955 4.542 50 30 JJEARN CN=C(Nc1ccc(C)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000018045582 556279857 /nfs/dbraw/zinc/27/98/57/556279857.db2.gz UNTAKIVWSNTYBD-MRXNPFEDSA-N 0 0 466.788 4.683 50 30 JJEARN Cc1cc(Br)ccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000027497018 556280791 /nfs/dbraw/zinc/28/07/91/556280791.db2.gz SDZNYCYRXBDQDS-VUUXHMSQSA-N 0 0 472.338 4.507 50 30 JJEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)CSc2ccccn2)n1 ZINC000018077346 556284194 /nfs/dbraw/zinc/28/41/94/556284194.db2.gz NUBQFETYNBWVQF-UHFFFAOYSA-N 0 0 494.024 4.542 50 30 JJEARN CN=C(Nc1ccc(Cl)c(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000018098556 556287304 /nfs/dbraw/zinc/28/73/04/556287304.db2.gz PAAGLSKWRCSFAC-INIZCTEOSA-N 0 0 471.888 4.640 50 30 JJEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000018116379 556289551 /nfs/dbraw/zinc/28/95/51/556289551.db2.gz IMLGLTQYUUTQTP-XMMPIXPASA-N 0 0 461.562 4.650 50 30 JJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000018128281 556291858 /nfs/dbraw/zinc/29/18/58/556291858.db2.gz QTHRWCUXPOLNOQ-NRFANRHFSA-N 0 0 452.898 4.558 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000018128214 556291984 /nfs/dbraw/zinc/29/19/84/556291984.db2.gz OBCRCHJBRBQJGJ-XMMPIXPASA-N 0 0 461.562 4.650 50 30 JJEARN C=CCc1ccc(OCCOc2cccc(/C=C3\C(=N)N4N=C(C)SC4=NC3=O)c2)c(OC)c1 ZINC000027549596 556296169 /nfs/dbraw/zinc/29/61/69/556296169.db2.gz IBDGVWNYAYLAJL-CXJFQJJYSA-N 0 0 476.558 4.521 50 30 JJEARN COc1ccccc1[C@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 ZINC000018178382 556298737 /nfs/dbraw/zinc/29/87/37/556298737.db2.gz LOQPHBQEVJNSSF-DWXRJYCRSA-N 0 0 469.541 4.992 50 30 JJEARN C=C1[C@H](C(=O)Nc2cccc(Br)c2)[C@@H]1C(=O)Nc1cccc(Br)c1 ZINC000018178670 556298745 /nfs/dbraw/zinc/29/87/45/556298745.db2.gz OUJAPLYUMRYGKX-IYBDPMFKSA-N 0 0 450.130 4.591 50 30 JJEARN C=CCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000027662906 556302387 /nfs/dbraw/zinc/30/23/87/556302387.db2.gz HZUYUAZIYYUHGK-OAQYLSRUSA-N 0 0 485.989 4.994 50 30 JJEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccc(O)cc1 ZINC000018197077 556303810 /nfs/dbraw/zinc/30/38/10/556303810.db2.gz IRULCXRLVANXRA-AOMKIAJQSA-N 0 0 455.539 4.891 50 30 JJEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@@H](c3ccc(Br)cc3)C12 ZINC000018198781 556306079 /nfs/dbraw/zinc/30/60/79/556306079.db2.gz DKTBNJREEFJSJJ-IBGZPJMESA-N 0 0 468.380 4.750 50 30 JJEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(F)c(Br)c1 ZINC000018199301 556307022 /nfs/dbraw/zinc/30/70/22/556307022.db2.gz XDNRXDHBIKGAOT-SFHVURJKSA-N 0 0 454.299 4.632 50 30 JJEARN CC(C)(C)c1cc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(C(C)(C)C)c1O ZINC000018201196 556308609 /nfs/dbraw/zinc/30/86/09/556308609.db2.gz NTLMRGCSZPOLPF-GOSISDBHSA-N 0 0 471.557 4.529 50 30 JJEARN CC(C)(C)c1cc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(C(C)(C)C)c1O ZINC000018201194 556308653 /nfs/dbraw/zinc/30/86/53/556308653.db2.gz NTLMRGCSZPOLPF-SFHVURJKSA-N 0 0 471.557 4.529 50 30 JJEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000028173941 556316092 /nfs/dbraw/zinc/31/60/92/556316092.db2.gz UTLBNOFRUFRSIU-UHFFFAOYSA-N 0 0 483.594 4.725 50 30 JJEARN N#C[C@@]12CN(Cc3ccccc3)C[C@@](C#N)(C3=NCN(Cc4ccccc4)CN3C1=S)C21CCCC1 ZINC000019330372 556342117 /nfs/dbraw/zinc/34/21/17/556342117.db2.gz UFGXRWBKTHTQPU-WUFINQPMSA-N 0 0 494.668 4.555 50 30 JJEARN CCOc1c(Br)cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1OC ZINC000013127341 556343120 /nfs/dbraw/zinc/34/31/20/556343120.db2.gz GRHQYJJVKBMQNM-MDWZMJQESA-N 0 0 496.423 4.783 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019770151 556367524 /nfs/dbraw/zinc/36/75/24/556367524.db2.gz XLRAYDHAZXLXND-LAUBAEHRSA-N 0 0 474.395 4.775 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000019770929 556368393 /nfs/dbraw/zinc/36/83/93/556368393.db2.gz KPGWFRLQVMWSOB-BXKMTCNYSA-N 0 0 450.966 4.941 50 30 JJEARN C#CCOc1c(Cl)cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1Cl ZINC000019792659 556371483 /nfs/dbraw/zinc/37/14/83/556371483.db2.gz HRBNJZMKKCRNIX-IBGZPJMESA-N 0 0 454.309 4.747 50 30 JJEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019806080 556379474 /nfs/dbraw/zinc/37/94/74/556379474.db2.gz NGWNWBCKQJXUAB-XMMPIXPASA-N 0 0 460.530 4.985 50 30 JJEARN COc1cc(Br)c([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000019827711 556397357 /nfs/dbraw/zinc/39/73/57/556397357.db2.gz SKPWHRBHUFFGNM-JOCHJYFZSA-N 0 0 490.394 4.920 50 30 JJEARN CC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN(c4cc(C)c5ccccc5n4)CC3)c2c1 ZINC000031810907 556406178 /nfs/dbraw/zinc/40/61/78/556406178.db2.gz DECHEUIOIUYEIP-RUZDIDTESA-N 0 0 457.534 4.580 50 30 JJEARN C=CCOc1ccc(/C=C2\NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OCC ZINC000032111779 556420458 /nfs/dbraw/zinc/42/04/58/556420458.db2.gz FRYRIVAHADMKII-ATVHPVEESA-N 0 0 459.365 4.675 50 30 JJEARN Cc1ccc(-n2cnnc2SCC(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)cc1 ZINC000032290593 556434343 /nfs/dbraw/zinc/43/43/43/556434343.db2.gz VXFJZSJCTKGKAH-UHFFFAOYSA-N 0 0 455.543 4.757 50 30 JJEARN C=CCOc1ccc(C(=O)c2ccccc2)c(OCC(=O)Nc2ccc(C(=O)N(CC)CC)cc2)c1 ZINC000032691548 556471232 /nfs/dbraw/zinc/47/12/32/556471232.db2.gz WQJMUIFWQBKRKL-UHFFFAOYSA-N 0 0 486.568 4.982 50 30 JJEARN C=CCOc1ccccc1CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(CNC(C)=O)s1 ZINC000032717137 556473700 /nfs/dbraw/zinc/47/37/00/556473700.db2.gz AADIJIJKDKLXFG-UHFFFAOYSA-N 0 0 484.643 4.961 50 30 JJEARN CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)OC(=O)c3ccc(NC(=O)CC#N)cc3)ccc21 ZINC000032876764 556519697 /nfs/dbraw/zinc/51/96/97/556519697.db2.gz FTLAFJZYEYBIKR-QGZVFWFLSA-N 0 0 468.513 4.851 50 30 JJEARN CCN(CC)c1nc(N=NCc2ccc([N+](=O)[O-])cc2)nc(Nc2ccc(C)c(Cl)c2)n1 ZINC000032929306 556545606 /nfs/dbraw/zinc/54/56/06/556545606.db2.gz KTNRWVDYOPNRHN-QRVIBDJDSA-N 0 0 454.922 4.777 50 30 JJEARN CC(=O)Nc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2C)c1 ZINC000032943192 556553904 /nfs/dbraw/zinc/55/39/04/556553904.db2.gz PILUYBXLUPGBCI-UHFFFAOYSA-N 0 0 453.546 4.875 50 30 JJEARN Cc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc3c(c2)OCCO3)cc1F ZINC000032943495 556555395 /nfs/dbraw/zinc/55/53/95/556555395.db2.gz AJOXZYYMWMYJKG-UHFFFAOYSA-N 0 0 472.520 4.827 50 30 JJEARN COc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)N2CCN(c3ccccc3OC)CC2)cc1 ZINC000032946170 556560802 /nfs/dbraw/zinc/56/08/02/556560802.db2.gz QBODKDNNBUESMV-UHFFFAOYSA-N 0 0 478.980 4.788 50 30 JJEARN COc1ccc(C(=O)N=C(Nc2cc(C)cc(C)c2)N2CCN(Cc3cccc(F)c3)CC2)cc1 ZINC000032946224 556560899 /nfs/dbraw/zinc/56/08/99/556560899.db2.gz FODSGVGBGXGEOY-UHFFFAOYSA-N 0 0 474.580 4.877 50 30 JJEARN COc1ccc(C(=O)N=C(Nc2cc(C)cc(C)c2)N2CCN(c3ccccc3OC)CC2)cc1 ZINC000032946214 556560907 /nfs/dbraw/zinc/56/09/07/556560907.db2.gz FLZLHWOSKBLQKZ-UHFFFAOYSA-N 0 0 472.589 4.751 50 30 JJEARN CCOc1cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)c(Br)cc1OC ZINC000008590007 562942510 /nfs/dbraw/zinc/94/25/10/562942510.db2.gz VJPJJURXKSDMRA-FQEVSTJZSA-N 0 0 484.346 4.598 50 30 JJEARN CCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(C)cc2)c2ccccc2S1(=O)=O ZINC000008612289 562947942 /nfs/dbraw/zinc/94/79/42/562947942.db2.gz QOVMKCCWWRUVOE-UHFFFAOYSA-N 0 0 461.539 4.818 50 30 aggregator JJEARN C=CCn1c(SCCOc2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000008680996 562951175 /nfs/dbraw/zinc/95/11/75/562951175.db2.gz KQXSKWYDHVZNNE-QHCPKHFHSA-N 0 0 496.633 4.780 50 30 JJEARN COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc(C(C)C)cc1 ZINC000008684451 562952103 /nfs/dbraw/zinc/95/21/03/562952103.db2.gz IVVPFLBIOATEEX-JOCHJYFZSA-N 0 0 458.624 4.738 50 30 JJEARN CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)c1 ZINC000008384123 569589243 /nfs/dbraw/zinc/58/92/43/569589243.db2.gz NRNJVJGAUKWTRA-XMMPIXPASA-N 0 0 467.562 4.879 50 30 JJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnc(Nc3ccccc3)s2)c1C#N ZINC000008718524 569597048 /nfs/dbraw/zinc/59/70/48/569597048.db2.gz AEPWXVFIKKDSPQ-UHFFFAOYSA-N 0 0 464.576 4.944 50 30 JJEARN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCc1nc2sc3c(c2c(=O)n1CC#N)CCCC3 ZINC000008718875 569597228 /nfs/dbraw/zinc/59/72/28/569597228.db2.gz OBIWLLVQAROFSQ-GFCCVEGCSA-N 0 0 492.384 4.678 50 30 JJEARN C=CCN1CC(Oc2ccc(OC)cc2)=NC(SCC(=O)Nc2cccc(Cl)c2C)=N1 ZINC000057401663 569599721 /nfs/dbraw/zinc/59/97/21/569599721.db2.gz JULUPGIVHHPIPZ-UHFFFAOYSA-N 0 0 458.971 4.579 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc3c(c2)OCCO3)c1C ZINC000032971666 569603825 /nfs/dbraw/zinc/60/38/25/569603825.db2.gz HHJGDCBHHRCFKU-UHFFFAOYSA-N 0 0 489.620 4.987 50 30 JJEARN CCOc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)NCc1c(C)nn(CC)c1C ZINC000032971551 569603841 /nfs/dbraw/zinc/60/38/41/569603841.db2.gz REIXXBIFRXMFLE-UHFFFAOYSA-N 0 0 453.974 4.970 50 30 JJEARN CCOc1ccccc1NC(=NC(=O)c1ccc(F)c(F)c1)NCc1c(C)nn(CC)c1C ZINC000032971990 569604011 /nfs/dbraw/zinc/60/40/11/569604011.db2.gz FSIVTSVWNXCFTC-UHFFFAOYSA-N 0 0 455.509 4.595 50 30 JJEARN CCc1cccc(NC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)NCc2c(C)nn(CC)c2C)c1 ZINC000032972235 569604109 /nfs/dbraw/zinc/60/41/09/569604109.db2.gz DENVXMLYHPWSDO-UHFFFAOYSA-N 0 0 493.608 4.506 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2)Nc2cccc(Br)c2)c1C ZINC000032972179 569604114 /nfs/dbraw/zinc/60/41/14/569604114.db2.gz YPJLOHHOKGHHII-UHFFFAOYSA-N 0 0 454.372 4.680 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Cl)Nc2cc(C)ccc2OC)c1C ZINC000032972158 569604127 /nfs/dbraw/zinc/60/41/27/569604127.db2.gz HJYZEISWNGPKLA-UHFFFAOYSA-N 0 0 453.974 4.888 50 30 JJEARN CCOc1ccc(NC(=NC(=O)c2ccccc2Br)NCc2c(C)nn(C)c2C)cc1 ZINC000032972600 569604370 /nfs/dbraw/zinc/60/43/70/569604370.db2.gz AOVMAUYEEUUYMC-UHFFFAOYSA-N 0 0 484.398 4.596 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccc(C(C)C)cc2)c(C)n1 ZINC000032972918 569604536 /nfs/dbraw/zinc/60/45/36/569604536.db2.gz ZWZLJXSWRZTYQW-UHFFFAOYSA-N 0 0 461.566 4.852 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2Br)Nc2ccccc2OC)c(C)n1 ZINC000032972965 569604593 /nfs/dbraw/zinc/60/45/93/569604593.db2.gz YABCCQKQZJCTNM-UHFFFAOYSA-N 0 0 484.398 4.771 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2cc(C)ccc2OC)c(C)n1 ZINC000032973059 569604655 /nfs/dbraw/zinc/60/46/55/569604655.db2.gz WVOIRGRXJKMFEK-UHFFFAOYSA-N 0 0 453.974 4.970 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2ccc(OC)c(OC)c2)c(C)n1 ZINC000032973075 569604669 /nfs/dbraw/zinc/60/46/69/569604669.db2.gz JTMABKQYNRBWTP-UHFFFAOYSA-N 0 0 463.582 4.634 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2Br)Nc2cccc(OC)c2)c1C ZINC000032973194 569604721 /nfs/dbraw/zinc/60/47/21/569604721.db2.gz CAGVECCSCBXWFU-UHFFFAOYSA-N 0 0 498.425 4.732 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2Br)Nc2ccccc2)c1C ZINC000032973131 569604767 /nfs/dbraw/zinc/60/47/67/569604767.db2.gz JRXSJXHITBAZFX-UHFFFAOYSA-N 0 0 468.399 4.723 50 30 JJEARN CCc1ccccc1NC(=NC(=O)c1ccc(F)c(F)c1)NCCc1c(C)nn(CC)c1C ZINC000032973335 569604861 /nfs/dbraw/zinc/60/48/61/569604861.db2.gz WYYIAZTVGHWDAP-UHFFFAOYSA-N 0 0 453.537 4.801 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(F)c(F)c1)Nc1ccc(Br)cc1 ZINC000032973531 569605022 /nfs/dbraw/zinc/60/50/22/569605022.db2.gz WYAWCRUTDXTNKH-UHFFFAOYSA-N 0 0 490.352 4.518 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C)c(F)c1)Nc1cc(Cl)ccc1C ZINC000032973518 569605058 /nfs/dbraw/zinc/60/50/58/569605058.db2.gz ZLWWQECFNGNERQ-UHFFFAOYSA-N 0 0 455.965 4.887 50 30 JJEARN COc1ccc(C(=O)N=C(NCCc2c(C)nn(C)c2C)Nc2ccc(C(C)C)cc2)cc1OC ZINC000032973611 569605124 /nfs/dbraw/zinc/60/51/24/569605124.db2.gz ODYGEXZSIQSAJI-UHFFFAOYSA-N 0 0 477.609 4.618 50 30 JJEARN CCOc1ccc(C(=O)C2=CN(c3ccc(OC)c(OC)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984299 569607399 /nfs/dbraw/zinc/60/73/99/569607399.db2.gz JJDVDJSQFGKXEO-UHFFFAOYSA-N 0 0 465.527 4.752 50 30 JJEARN Cc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3cc(F)ccc3S2(=O)=O)c(C)c1 ZINC000032984424 569607550 /nfs/dbraw/zinc/60/75/50/569607550.db2.gz MMLMLJSCDQSYKA-UHFFFAOYSA-N 0 0 465.502 4.863 50 30 JJEARN COc1ccc(C(=O)C2=CN(c3ccc(F)c(F)c3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984490 569607618 /nfs/dbraw/zinc/60/76/18/569607618.db2.gz NZHJRBBMQLFWNI-UHFFFAOYSA-N 0 0 457.454 4.632 50 30 JJEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5C)CC4)o3)o2)cc1 ZINC000033011670 569617178 /nfs/dbraw/zinc/61/71/78/569617178.db2.gz UXUSUDDMZXFRQL-UHFFFAOYSA-N 0 0 498.539 4.665 50 30 JJEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)c(OC)c(OC)c2)ccc1O ZINC000033026438 569621340 /nfs/dbraw/zinc/62/13/40/569621340.db2.gz OFMVWKUXRVOWOF-MYYSRTQBSA-N 0 0 492.528 4.681 50 30 JJEARN CCCCCOc1cc(/C=C2/S/C(=N\S(=O)(=O)c3ccccc3)N(CC)C2=O)ccc1OC ZINC000033719912 569631849 /nfs/dbraw/zinc/63/18/49/569631849.db2.gz URLLOBMVQNZPDZ-AIQBXGKYSA-N 0 0 488.631 4.945 50 30 JJEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccc3ccccc3c2)c1C ZINC000064813796 569632201 /nfs/dbraw/zinc/63/22/01/569632201.db2.gz JUEYSVRFLSROAF-UHFFFAOYSA-N 0 0 463.541 4.695 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000033834189 569635862 /nfs/dbraw/zinc/63/58/62/569635862.db2.gz FFDBPDWHVJDZLB-OHOZJJFFSA-N 0 0 475.541 4.655 50 30 JJEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1 ZINC000064838244 569637113 /nfs/dbraw/zinc/63/71/13/569637113.db2.gz KWFBXGVBQRXQRY-UHFFFAOYSA-N 0 0 474.973 4.596 50 30 JJEARN COc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccccc4)cnn32)ccc1O ZINC000064873989 569641280 /nfs/dbraw/zinc/64/12/80/569641280.db2.gz LLFROJLGKZEYKC-HSZRJFAPSA-N 0 0 458.518 4.508 50 30 JJEARN O=C(Nc1ccccc1)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccc(Br)cc1 ZINC000064874174 569641354 /nfs/dbraw/zinc/64/13/54/569641354.db2.gz ZPZAMTAVPUIOOV-NRFANRHFSA-N 0 0 463.335 4.920 50 30 JJEARN C=CCN1CCN(C(=O)c2csc(-c3ccc(OCc4ccc(F)c(F)c4)c(OC)c3)n2)CC1 ZINC000034717330 569652198 /nfs/dbraw/zinc/65/21/98/569652198.db2.gz MUESLIFHGDTDHB-UHFFFAOYSA-N 0 0 485.556 4.620 50 30 JJEARN C=CCN1CCc2c(c(CN(CC3CC3)C(=O)c3c(F)cccc3F)nn2-c2ccccc2OC)C1 ZINC000034762355 569657869 /nfs/dbraw/zinc/65/78/69/569657869.db2.gz ANFVBFWYTXECNM-UHFFFAOYSA-N 0 0 492.570 4.756 50 30 JJEARN Cc1ccc(C)c(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]CCc3ccccc3)CC2)c1 ZINC000065304920 569671477 /nfs/dbraw/zinc/67/14/77/569671477.db2.gz SLEAXLITANCAHY-UHFFFAOYSA-N 0 0 456.590 4.644 50 30 JJEARN CCOCCC[NH+]=C(NCCCOC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(=O)[O-])cc1 ZINC000065304868 569671532 /nfs/dbraw/zinc/67/15/32/569671532.db2.gz RPABWEDWOOVWIA-UHFFFAOYSA-N 0 0 457.615 4.544 50 30 JJEARN O=C1N/C(=N\c2cccc(C(F)(F)F)c2)S/C1=C/c1cc(O)c(O)c(Br)c1 ZINC000035179624 569677515 /nfs/dbraw/zinc/67/75/15/569677515.db2.gz WKSFYLJVVAYFFT-AWNIVKPZSA-N 0 0 459.243 4.771 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)c1C#N ZINC000035392630 569687128 /nfs/dbraw/zinc/68/71/28/569687128.db2.gz ATYXCMREPGKDCE-HFZDXXHNSA-N 0 0 474.630 4.803 50 30 JJEARN CSc1cccc(NC(=O)N(C)CCc2noc(-c3ccc(C(=O)N4CCCCC4)cc3)n2)c1 ZINC000082097298 569708137 /nfs/dbraw/zinc/70/81/37/569708137.db2.gz VHSFFFVMKBHSJP-UHFFFAOYSA-N 0 0 479.606 4.805 50 30 JJEARN CC[C@H](C)[C@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 ZINC000035724693 569708519 /nfs/dbraw/zinc/70/85/19/569708519.db2.gz NWVZKTOUESEUFU-UGSOOPFHSA-N 0 0 468.970 4.905 50 30 JJEARN N#Cc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(F)cc3)s2)c1 ZINC000035729412 569708946 /nfs/dbraw/zinc/70/89/46/569708946.db2.gz ZSSZNRLIVLNNPF-NRFANRHFSA-N 0 0 486.532 4.587 50 30 JJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000095346146 569722280 /nfs/dbraw/zinc/72/22/80/569722280.db2.gz PITMAVAPCBOBPD-NIYFSFCBSA-N 0 0 485.584 4.999 50 30 JJEARN C[C@H]1Oc2ccc(NC(=O)c3ccc(C#N)cc3)cc2CN([C@H]2CCCc3ccccc32)C1=O ZINC000035909047 569724395 /nfs/dbraw/zinc/72/43/95/569724395.db2.gz UTTAKQADOPULOA-CJAUYULYSA-N 0 0 451.526 4.998 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000095532319 569725462 /nfs/dbraw/zinc/72/54/62/569725462.db2.gz PZCROHBLMVQSNO-NRFANRHFSA-N 0 0 486.355 4.867 50 30 JJEARN CCCCCCCc1ccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2-c2ccccc2)cc1 ZINC000095597865 569727975 /nfs/dbraw/zinc/72/79/75/569727975.db2.gz PRJHMKLKNQBIMA-UHFFFAOYSA-N 0 0 469.589 4.856 50 30 JJEARN Cc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000095671262 569728472 /nfs/dbraw/zinc/72/84/72/569728472.db2.gz HDIPCCMMPQAPRF-UHFFFAOYSA-N 0 0 454.257 4.804 50 30 JJEARN CCCCCCCN1c2ccccc2/C(=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)C1=O ZINC000095670884 569728508 /nfs/dbraw/zinc/72/85/08/569728508.db2.gz NGFOWMNGIZZQKI-MRCUWXFGSA-N 0 0 479.627 4.920 50 30 JJEARN C=CCn1c(SCc2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)nnc1-c1ccco1 ZINC000095925541 569730209 /nfs/dbraw/zinc/73/02/09/569730209.db2.gz LREJWQDOAXGZCT-UHFFFAOYSA-N 0 0 474.542 4.675 50 30 JJEARN CCOc1ccc(/C=C\C(=O)c2cc(Br)cc(Br)c(=O)c2O)cc1 ZINC000097474766 569745235 /nfs/dbraw/zinc/74/52/35/569745235.db2.gz OIMRIPVNDIMRNS-YVMONPNESA-N 0 0 454.114 4.572 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000097969682 569748195 /nfs/dbraw/zinc/74/81/95/569748195.db2.gz VOVIVTABCNVSQX-HSZRJFAPSA-N 0 0 495.963 4.612 50 30 JJEARN COc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(OC)c1OC ZINC000100007255 569751245 /nfs/dbraw/zinc/75/12/45/569751245.db2.gz SMDPPMFMPBQMSR-OAQYLSRUSA-N 0 0 458.551 4.572 50 30 JJEARN CCN=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000100092329 569752761 /nfs/dbraw/zinc/75/27/61/569752761.db2.gz PXUVRUXDSOAIRM-INIZCTEOSA-N 0 0 471.888 4.847 50 30 JJEARN CN=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@H]1CC(=O)N(c2ccccc2Cl)C1=O ZINC000100092315 569752765 /nfs/dbraw/zinc/75/27/65/569752765.db2.gz YKJIPIIKACNVIC-HNNXBMFYSA-N 0 0 474.316 4.971 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccc(OC)cc2)cn1-c1ccccc1)C(=O)c1ccccc1C ZINC000036044802 569755287 /nfs/dbraw/zinc/75/52/87/569755287.db2.gz PZGTYCUVNKEWTN-UHFFFAOYSA-N 0 0 480.568 5.123 50 30 JJEARN CN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N/c1ccc(Cl)cc1 ZINC000100263741 569756526 /nfs/dbraw/zinc/75/65/26/569756526.db2.gz IGTLFUSSUQFTHK-JOJWKMGHSA-N 0 0 499.761 4.535 50 30 JJEARN CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO ZINC000100310628 569757294 /nfs/dbraw/zinc/75/72/94/569757294.db2.gz CMOAVXMJUDBIST-UHFFFAOYSA-N 0 0 478.711 4.779 50 30 JJEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000100345979 569757824 /nfs/dbraw/zinc/75/78/24/569757824.db2.gz IDJFWIOPHISXSU-WCLOKENTSA-N 0 0 457.482 4.592 50 30 JJEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2ccc(OC)cc2O)C1=O ZINC000036257913 569758897 /nfs/dbraw/zinc/75/88/97/569758897.db2.gz VHFQISGPWJNENK-RQZCQDPDSA-N 0 0 465.449 4.963 50 30 JJEARN COC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000036257276 569758909 /nfs/dbraw/zinc/75/89/09/569758909.db2.gz CZSNAQPWUSQSDB-MHWRWJLKSA-N 0 0 461.923 4.519 50 30 JJEARN CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000036258256 569758922 /nfs/dbraw/zinc/75/89/22/569758922.db2.gz PRZUQOIIQQKMTJ-QGOAFFKASA-N 0 0 455.532 4.564 50 30 JJEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2cc(O)ccc2O)C1=O ZINC000036257904 569758953 /nfs/dbraw/zinc/75/89/53/569758953.db2.gz LMGDGQKBBDNHTC-CXUHLZMHSA-N 0 0 451.422 4.660 50 30 JJEARN C/C(Cl)=N/OC(NC(=O)Nc1nnc(-c2ccccc2)s1)(C(F)(F)F)C(F)(F)F ZINC000100691624 569766957 /nfs/dbraw/zinc/76/69/57/569766957.db2.gz AENMWOCPXMSWIW-FFFWXYFFSA-N 0 0 461.775 4.736 50 30 JJEARN CCCCCCCCN1C(=O)/C(=C\c2c(NCC)nc3c(C)cccn3c2=O)SC1=S ZINC000100854827 569772346 /nfs/dbraw/zinc/77/23/46/569772346.db2.gz MOFWAGADAZOZCA-OBGWFSINSA-N 0 0 458.653 4.996 50 30 JJEARN CCCCCCCCn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c1nc1ccccn1c2=O ZINC000100896400 569774704 /nfs/dbraw/zinc/77/47/04/569774704.db2.gz CABBRSJAAABBOK-UHFFFAOYSA-N 0 0 499.036 4.975 50 30 JJEARN CCCCCCCN1c2ccccc2/C(=c2/sc3nc(-c4cccc(Cl)c4)nn3c2=O)C1=O ZINC000100902329 569774961 /nfs/dbraw/zinc/77/49/61/569774961.db2.gz CNMAMWXYJZUPCM-MRCUWXFGSA-N 0 0 479.005 4.706 50 30 JJEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1cccc2ccccc21 ZINC000100914898 569775621 /nfs/dbraw/zinc/77/56/21/569775621.db2.gz GXIZBLKOFGGQGM-VJTSUQJLSA-N 0 0 480.520 4.837 50 30 JJEARN CCOc1ccc(/C=C2\S/C(=N/C3CC3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000036611305 569777493 /nfs/dbraw/zinc/77/74/93/569777493.db2.gz IVBUNQJTCUIHDT-IVCURSBOSA-N 0 0 452.576 4.780 50 30 JJEARN O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000101069925 569781132 /nfs/dbraw/zinc/78/11/32/569781132.db2.gz JJVHGVSSKMYLAW-NHFXJNLRSA-N 0 0 450.288 4.781 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000101070007 569781136 /nfs/dbraw/zinc/78/11/36/569781136.db2.gz VRHMKGUQVDMQPC-AGGMBTAESA-N 0 0 493.313 4.979 50 30 JJEARN O=[N+]([O-])c1ccc(Cn2cc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc32)cc1 ZINC000101089439 569782129 /nfs/dbraw/zinc/78/21/29/569782129.db2.gz SZJHDQHINNGBTL-FSJBWODESA-N 0 0 460.406 4.860 50 30 JJEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)s1 ZINC000101101350 569782823 /nfs/dbraw/zinc/78/28/23/569782823.db2.gz LMUTUYOJHQLZBG-SELCWUDQSA-N 0 0 484.375 4.539 50 30 JJEARN CCCCCCCCn1c(=N)c(C(=O)NCc2ccc(F)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000101109356 569783126 /nfs/dbraw/zinc/78/31/26/569783126.db2.gz MJFDQDFLIMFLQY-UHFFFAOYSA-N 0 0 489.595 4.867 50 30 JJEARN COCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N\c1ccccc1 ZINC000101144527 569784478 /nfs/dbraw/zinc/78/44/78/569784478.db2.gz BFRHBTLZVUBPJK-JTUXUYRKSA-N 0 0 467.591 4.554 50 30 JJEARN C=CCn1c(SCc2ccc(C(=O)N[C@H](C)CC)cc2)nnc1-c1ccccc1[N+](=O)[O-] ZINC000037398473 569787242 /nfs/dbraw/zinc/78/72/42/569787242.db2.gz KTIBALXFDWJDOE-MRXNPFEDSA-N 0 0 451.552 4.860 50 30 JJEARN CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@H]2OC(C)(C)O[C@H]2[C@@H](OCc2cccc(Cl)c2)C1 ZINC000037422155 569788773 /nfs/dbraw/zinc/78/87/73/569788773.db2.gz FHLPMPDHZTTYLQ-AALWMKDKSA-N 0 0 499.007 4.502 50 30 JJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000101294315 569790035 /nfs/dbraw/zinc/79/00/35/569790035.db2.gz ORCPLBBAOSHBEX-UUALVTFQSA-N 0 0 497.547 4.687 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 ZINC000101313679 569792154 /nfs/dbraw/zinc/79/21/54/569792154.db2.gz QEDRSPWFUBFUGV-CBLITQMPSA-N 0 0 474.538 4.658 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000101313848 569792365 /nfs/dbraw/zinc/79/23/65/569792365.db2.gz XDGYQKDNUYRBLO-PLWHFILJSA-N 0 0 482.536 4.592 50 30 JJEARN CCCCCCCCC(=O)Nc1cc2nc3[nH]c(=O)n(CCc4ccccc4)c(=O)c3nc2cc1C ZINC000101321723 569793438 /nfs/dbraw/zinc/79/34/38/569793438.db2.gz LDIZDMUMYPBWPF-UHFFFAOYSA-N 0 0 487.604 4.873 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2[C@@H]1c1ccccc1 ZINC000101389467 569795825 /nfs/dbraw/zinc/79/58/25/569795825.db2.gz QCVMJHBEZBSNCT-XMMPIXPASA-N 0 0 459.571 4.697 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC(C)C)N2[C@@H]1c1cc(C)ccc1C ZINC000101392083 569796082 /nfs/dbraw/zinc/79/60/82/569796082.db2.gz PUEUWRLNHNBJQF-HSZRJFAPSA-N 0 0 453.608 4.770 50 30 JJEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2cccc(F)c2)N(C(=O)CC)CC3)o1 ZINC000037606944 569799005 /nfs/dbraw/zinc/79/90/05/569799005.db2.gz YIPKFOIRNZPWRO-AREMUKBSSA-N 0 0 462.521 4.798 50 30 JJEARN Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccco5)CC4)o3)o2)c1 ZINC000039404140 569809829 /nfs/dbraw/zinc/80/98/29/569809829.db2.gz JAGXDERONAVSJL-UHFFFAOYSA-N 0 0 472.501 4.558 50 30 JJEARN COc1cc(-c2nc3ccccn3c2/N=C/c2cc3c(cc2Br)OCO3)ccc1O ZINC000102133649 569810119 /nfs/dbraw/zinc/81/01/19/569810119.db2.gz KJLYIVFFUIYXQD-BHGWPJFGSA-N 0 0 466.291 4.957 50 30 JJEARN Cc1nn(CCC#N)c2c1[P@](=O)(Nc1ccccc1Cl)N(C)C(c1ccc(F)cc1)=N2 ZINC000102141084 569810196 /nfs/dbraw/zinc/81/01/96/569810196.db2.gz UGFGGWJWTJOCRG-HKBQPEDESA-N 0 0 456.849 4.852 50 30 JJEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102169931 569810533 /nfs/dbraw/zinc/81/05/33/569810533.db2.gz RMFIEGXOPLDEDU-SBXHHDGASA-N 0 0 460.505 4.877 50 30 JJEARN CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1)[C@@H](C)c1ccc(C#N)cc1 ZINC000040135384 569817442 /nfs/dbraw/zinc/81/74/42/569817442.db2.gz NMCIXNDCYVBTAB-FQEVSTJZSA-N 0 0 455.562 4.868 50 30 JJEARN C=CCn1c(-c2ccc(Cl)cc2)nn(CN2CCC(C(=O)Nc3cccc(C)n3)CC2)c1=S ZINC000040149142 569818579 /nfs/dbraw/zinc/81/85/79/569818579.db2.gz SYECNUOLEHMEDM-UHFFFAOYSA-N 0 0 483.041 4.932 50 30 JJEARN CC(=O)N(c1nc(/C=C/C(=O)c2ccc(N3CCOCC3)c(F)c2)cs1)c1ccccc1F ZINC000040161441 569822771 /nfs/dbraw/zinc/82/27/71/569822771.db2.gz HUUYIZJZSLYWSX-VQHVLOKHSA-N 0 0 469.513 4.839 50 30 JJEARN CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000102863162 569825290 /nfs/dbraw/zinc/82/52/90/569825290.db2.gz QEAWLXMJXKHPGX-MRJHHRETSA-N 0 0 476.510 4.923 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102930203 569828025 /nfs/dbraw/zinc/82/80/25/569828025.db2.gz UXGFBNRLVGXZMR-IUKMQXEJSA-N 0 0 472.541 4.891 50 30 JJEARN CCCCCCCCC(=O)N1CCC(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2)CC1 ZINC000103076878 569832474 /nfs/dbraw/zinc/83/24/74/569832474.db2.gz AWZBJPRHGYMFSO-JWQCQUIFSA-N 0 0 469.670 4.833 50 30 JJEARN CC1(C)CCC[C@](C)(C#CCN2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)O1 ZINC000103459678 569835249 /nfs/dbraw/zinc/83/52/49/569835249.db2.gz IVXVPTKNSXUVIX-VAVYLYDRSA-N 0 0 456.586 4.623 50 30 JJEARN C#CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC ZINC000103516912 569835544 /nfs/dbraw/zinc/83/55/44/569835544.db2.gz JIGYMZDTEIRWBQ-WOJGMQOQSA-N 0 0 476.323 4.845 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000103854552 569838563 /nfs/dbraw/zinc/83/85/63/569838563.db2.gz MZYUEFSJTCCOII-SBXHHDGASA-N 0 0 487.508 4.507 50 30 JJEARN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000103990950 569839751 /nfs/dbraw/zinc/83/97/51/569839751.db2.gz QXNXFKCPYBKJRF-BFLOGMOSSA-N 0 0 469.537 4.683 50 30 JJEARN CCOc1cc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C)c2)cc(OCC)c1OCC ZINC000045939798 569840322 /nfs/dbraw/zinc/84/03/22/569840322.db2.gz WZZAFJSJBFJABZ-UHFFFAOYSA-N 0 0 476.577 4.984 50 30 JJEARN CCOc1cc(C(=O)N=C(NCc2ccncc2)Nc2ccccc2)cc(OCC)c1OCC ZINC000045939789 569840332 /nfs/dbraw/zinc/84/03/32/569840332.db2.gz LRVDHTAQDMJUER-UHFFFAOYSA-N 0 0 462.550 4.676 50 30 JJEARN Cc1ccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3cc(C)ccc3C)CC2)cc1 ZINC000046021975 569842411 /nfs/dbraw/zinc/84/24/11/569842411.db2.gz CHHUQDZXEVVNQD-UHFFFAOYSA-N 0 0 456.590 4.910 50 30 JJEARN COc1cccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3cc(C)ccc3C)CC2)c1 ZINC000046022062 569842536 /nfs/dbraw/zinc/84/25/36/569842536.db2.gz FAVFLCIAHCDDLY-UHFFFAOYSA-N 0 0 472.589 4.610 50 30 JJEARN COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000104198556 569842865 /nfs/dbraw/zinc/84/28/65/569842865.db2.gz IDTIKGYEXJVIHA-GHNGSUTGSA-N 0 0 482.945 4.826 50 30 JJEARN CC(C)c1cccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCCN2CCOCC2)c1 ZINC000046140735 569845065 /nfs/dbraw/zinc/84/50/65/569845065.db2.gz OFEFSEMPNDBASA-UHFFFAOYSA-N 0 0 450.627 4.638 50 30 JJEARN COc1cc(C(=O)/C(=C/c2ccc3c(c2)OCCO3)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000049551942 569848713 /nfs/dbraw/zinc/84/87/13/569848713.db2.gz BVTSSOVTTCRUBH-PDGQHHTCSA-N 0 0 472.497 4.783 50 30 JJEARN C=CCC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)Cc1ccco1 ZINC000105002749 569849148 /nfs/dbraw/zinc/84/91/48/569849148.db2.gz CXZBPNSGWJQAAN-NVQXNPDNSA-N 0 0 494.657 4.984 50 30 JJEARN CC[C@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 ZINC000049625223 569849780 /nfs/dbraw/zinc/84/97/80/569849780.db2.gz FWWGAEHCRFPKBR-UTEMQFSSSA-N 0 0 469.589 4.619 50 30 JJEARN N#CN=C(Nc1ccccc1Cl)S[C@@H]1CC(=O)N(c2c(Cl)cccc2Cl)C1=O ZINC000113563836 569861959 /nfs/dbraw/zinc/86/19/59/569861959.db2.gz RZXGYFLFTDNXTC-CQSZACIVSA-N 0 0 453.738 4.961 50 30 JJEARN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2C)cc1 ZINC000135682797 569864442 /nfs/dbraw/zinc/86/44/42/569864442.db2.gz ZPEIYUMLGKDPBB-ISJGIBHGSA-N 0 0 499.592 4.867 50 30 JJEARN COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5ccccc5n(C)c3=O)CC(=O)O4)C2=O)cc1 ZINC000217784124 569881505 /nfs/dbraw/zinc/88/15/05/569881505.db2.gz XUCBNNRRMZFMHH-AFEQLLIESA-N 0 0 479.488 4.604 50 30 JJEARN COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc(OC)c5c(c3)OCCO5)CC(=O)O4)C2=O)cc1 ZINC000217890192 569882087 /nfs/dbraw/zinc/88/20/87/569882087.db2.gz OPQSJWKZHWMDKI-QVQQHXNLSA-N 0 0 486.476 4.532 50 30 JJEARN CCCCOc1ccccc1[C@@H]1C(C(=O)O[C@H](C)CC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 ZINC000229938447 570042440 /nfs/dbraw/zinc/04/24/40/570042440.db2.gz VVGKVIVMULHCIP-JDMIUSOHSA-N 0 0 483.605 4.820 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 ZINC000229948327 570042686 /nfs/dbraw/zinc/04/26/86/570042686.db2.gz CLBJMXQBANXGIU-SZEHJLNQSA-N 0 0 491.559 4.918 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000239046366 570048724 /nfs/dbraw/zinc/04/87/24/570048724.db2.gz FPLYPBVVPVQIBY-XTDINYQCSA-N 0 0 466.361 4.558 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(Cl)c1 ZINC000239173964 570049222 /nfs/dbraw/zinc/04/92/22/570049222.db2.gz OZYPKJLMFYRROA-VQUVXCFPSA-N 0 0 471.981 4.829 50 30 JJEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000245255185 570059875 /nfs/dbraw/zinc/05/98/75/570059875.db2.gz FZEQXOVUSCGIDA-CHQSNSNVSA-N 0 0 471.919 4.725 50 30 JJEARN CCOCCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)SC1=Nc1cc(C)cc(C)c1 ZINC000252452850 570080949 /nfs/dbraw/zinc/08/09/49/570080949.db2.gz ICSANSFNGXLLNV-OAQYLSRUSA-N 0 0 484.578 4.599 50 30 JJEARN Cc1ccc(C)c(N=Cc2cc(I)cc(I)c2[O-])c1 ZINC000252591172 570084015 /nfs/dbraw/zinc/08/40/15/570084015.db2.gz AYJJMVBHAWQNFT-UHFFFAOYSA-N 0 0 477.083 4.969 50 30 JJEARN CC(=NN=C1NC(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S1)c1ccc(Br)s1 ZINC000252591196 570084027 /nfs/dbraw/zinc/08/40/27/570084027.db2.gz AYXMJMYLPHMNCR-CYBMUJFWSA-N 0 0 485.816 4.504 50 30 JJEARN CCOc1ccc(N=C2S/C(=C/c3ccc(OCC(=O)OC)c(OCC)c3)C(=O)N2CC)cc1 ZINC000252604104 570085350 /nfs/dbraw/zinc/08/53/50/570085350.db2.gz FWKFYJFJXJIQMU-XKEFNESHSA-N 0 0 484.574 4.660 50 30 JJEARN Cc1[nH]c2ccccc2c1CN=Nc1nc(Nc2ccc(C)c(Cl)c2)nc(N2CCOCC2)n1 ZINC000252605363 570085481 /nfs/dbraw/zinc/08/54/81/570085481.db2.gz GJRXYCCEEQNRMM-UHFFFAOYSA-N 0 0 476.972 4.649 50 30 JJEARN COc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000252609010 570085928 /nfs/dbraw/zinc/08/59/28/570085928.db2.gz HPDDNFLKRKTJBK-UHFFFAOYSA-N 0 0 458.967 4.857 50 30 JJEARN COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(F)cc3)SC2=Nc2ccccc2)cc1 ZINC000252609815 570085996 /nfs/dbraw/zinc/08/59/96/570085996.db2.gz HVKYZPGICRQFMF-QFIPXVFZSA-N 0 0 463.534 4.995 50 30 JJEARN C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OC)cc3)N(CC)C2=O)cc1OC ZINC000252617719 570086871 /nfs/dbraw/zinc/08/68/71/570086871.db2.gz KYXIXURJOMNHFA-SKYIDQJDSA-N 0 0 456.951 4.993 50 30 JJEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)SC1=Nc1ccc(OC)cc1 ZINC000252620115 570087015 /nfs/dbraw/zinc/08/70/15/570087015.db2.gz LXPBPZBURXOIFU-INIZCTEOSA-N 0 0 452.363 4.982 50 30 JJEARN O=C(N=C1S/C(=C\c2ccc(N3CCOCC3)cc2)C(=O)N1c1ccccc1)c1ccccc1 ZINC000252623635 570087793 /nfs/dbraw/zinc/08/77/93/570087793.db2.gz OVSPOGZVVSMKBD-VKABAPJBSA-N 0 0 469.566 4.841 50 30 JJEARN COc1ccc(N=C2S/C(=C3\c4ccccc4NC3=O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000252624522 570088046 /nfs/dbraw/zinc/08/80/46/570088046.db2.gz PPORXPJHGMNCMQ-SNWRPHOWSA-N 0 0 457.511 4.835 50 30 JJEARN O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C(=Nc2ccc(F)cc2)S1 ZINC000252628390 570088869 /nfs/dbraw/zinc/08/88/69/570088869.db2.gz SOZCRPSVLBSTBY-QFIPXVFZSA-N 0 0 495.507 4.854 50 30 JJEARN C=CCc1cc(/C=C2/SC(=Nc3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(OCC)c1O ZINC000252629398 570089041 /nfs/dbraw/zinc/08/90/41/570089041.db2.gz UFAOABLZJNPGAP-ICKJYIADSA-N 0 0 466.559 4.930 50 30 JJEARN CC(=NOCc1nc2c3c4c(sc3ncn2n1)CCCC4)c1ccc(Br)cc1 ZINC000252630948 570089376 /nfs/dbraw/zinc/08/93/76/570089376.db2.gz VGDYIBDYDIKKTR-UHFFFAOYSA-N 0 0 456.369 4.921 50 30 JJEARN Clc1ccccc1-c1ccc(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCOCC3)n2)o1 ZINC000252637998 570090071 /nfs/dbraw/zinc/09/00/71/570090071.db2.gz XYFBXYJDTUMENC-UHFFFAOYSA-N 0 0 475.940 4.811 50 30 JJEARN CC(=NNS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2C)cc1 ZINC000252638279 570090200 /nfs/dbraw/zinc/09/02/00/570090200.db2.gz YASWRRPVLJWGSZ-UHFFFAOYSA-N 0 0 486.391 4.712 50 30 JJEARN C=CCc1cc(/C=C2/SC(=Nc3ccc(C(=O)OC)cc3)N(C)C2=O)cc(OCC)c1O ZINC000252639556 570090281 /nfs/dbraw/zinc/09/02/81/570090281.db2.gz YLQYTWKZEIMYQG-DWKRXMJYSA-N 0 0 452.532 4.540 50 30 JJEARN COc1ccc(Nc2nc(N=NCc3cc([N+](=O)[O-])ccc3OC)nc(Nc3ccccc3)n2)cc1 ZINC000252640447 570090285 /nfs/dbraw/zinc/09/02/85/570090285.db2.gz YUCUIQPVTQYOQH-UHFFFAOYSA-N 0 0 486.492 4.730 50 30 JJEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3cc(OC)c(OC)c(OC)c3)C(=O)N2CC)cc1 ZINC000252641161 570090451 /nfs/dbraw/zinc/09/04/51/570090451.db2.gz ZATDRRZIVBGXRA-DWKRXMJYSA-N 0 0 470.547 4.513 50 30 JJEARN CCN1C(=O)/C(=C\NN=Cc2c(Cl)cc(Cl)cc2Cl)c2ccc(C3=NNC(=O)CC3)cc21 ZINC000252641481 570090453 /nfs/dbraw/zinc/09/04/53/570090453.db2.gz ZDCHSKDVZBLTQM-GCXLJAFWSA-N 0 0 490.778 4.592 50 30 JJEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(Cl)cc1Cl ZINC000252670080 570091919 /nfs/dbraw/zinc/09/19/19/570091919.db2.gz JMXHHXJJLLDSOC-UHFFFAOYSA-N 0 0 480.355 4.677 50 30 JJEARN CC(=O)ON=C(C)[C@@H]1[C@@H](C[N+](=O)[O-])C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253532067 570103099 /nfs/dbraw/zinc/10/30/99/570103099.db2.gz YLMHXCVWMFRELH-DBIPPDEOSA-N 0 0 474.598 4.939 50 30 JJEARN C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccc(O)cc5)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533262 570103279 /nfs/dbraw/zinc/10/32/79/570103279.db2.gz FOAOFOHWDMBDQV-NXAZGPFGSA-N 0 0 492.660 4.913 50 30 JJEARN CCCC[C@H](CC)C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C ZINC000257356083 570153475 /nfs/dbraw/zinc/15/34/75/570153475.db2.gz FOTWRYIVKLHVAF-YAVSBGEDSA-N 0 0 488.665 4.549 50 30 JJEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc1 ZINC000263584902 570170845 /nfs/dbraw/zinc/17/08/45/570170845.db2.gz BYXCAUHQDAOTDI-OLRBPVQESA-N 0 0 494.455 4.637 50 30 JJEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccc(OC)c(OC)c2OC)CC(=O)O3)C1=O ZINC000263584936 570170854 /nfs/dbraw/zinc/17/08/54/570170854.db2.gz CGFIGEPUDVFWSB-QLTNSANVSA-N 0 0 488.492 4.778 50 30 JJEARN COc1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccnn3C(C)C)CC(=O)O4)C2=O)cc(OC)c1OC ZINC000263585139 570170983 /nfs/dbraw/zinc/17/09/83/570170983.db2.gz FNDTZZIWWYSDAH-GTNUZRKBSA-N 0 0 490.512 4.547 50 30 JJEARN COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C3=O ZINC000263586092 570171459 /nfs/dbraw/zinc/17/14/59/570171459.db2.gz PXRXSBOAAVIBEV-KLSKMWHSSA-N 0 0 489.480 4.524 50 30 JJEARN COc1cccc(C[NH+]2CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)(C(=O)[O-])CC2)c1 ZINC000328579168 570178956 /nfs/dbraw/zinc/17/89/56/570178956.db2.gz XNCPWWCXBJNODJ-UHFFFAOYSA-N 0 0 486.568 4.858 50 30 JJEARN Cn1nnnc1-c1cccc(NC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)c2cccc(Cl)c2)c1 ZINC000328589578 570179045 /nfs/dbraw/zinc/17/90/45/570179045.db2.gz BJORTFYOCNIPJL-RVHYNSKXSA-N 0 0 464.957 4.592 50 30 JJEARN CC(C=NNc1nc(Nc2ccc3ccccc3c2)nc(N2CCOCC2)n1)=Cc1ccccc1 ZINC000334160331 570184618 /nfs/dbraw/zinc/18/46/18/570184618.db2.gz BEEROFJSHOWBBO-OJQQGYCHSA-N 0 0 465.561 4.528 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC ZINC000000678629 193893246 /nfs/dbraw/zinc/89/32/46/193893246.db2.gz IWYAMGDQQATQPW-QYBDOPJKSA-N 0 0 477.557 4.637 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 ZINC000000678776 193893611 /nfs/dbraw/zinc/89/36/11/193893611.db2.gz WBXDQYFJRZCORR-IQGLISFBSA-N 0 0 465.521 4.768 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C ZINC000000679233 193893755 /nfs/dbraw/zinc/89/37/55/193893755.db2.gz AYXJVKNHPVSBHU-AFMDSPMNSA-N 0 0 461.558 4.937 50 30 JJEARN Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000000845149 193925043 /nfs/dbraw/zinc/92/50/43/193925043.db2.gz IQRBFSUQWWFWOC-QMMMGPOBSA-N 0 0 461.307 4.670 50 30 JJEARN N#Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccccc2)cc1 ZINC000000887878 193949733 /nfs/dbraw/zinc/94/97/33/193949733.db2.gz OUSBAMSOFOGCCM-UHFFFAOYSA-N 0 0 459.506 4.588 50 30 JJEARN C[C@H]1CCc2c(C#N)c(NC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)sc2C1 ZINC000000956405 193992333 /nfs/dbraw/zinc/99/23/33/193992333.db2.gz CFHKVIIZIKKBEB-AOMKIAJQSA-N 0 0 469.566 4.591 50 30 JJEARN N#Cc1ccc(C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c2ccc(F)cc2F)cc1 ZINC000001772125 194136996 /nfs/dbraw/zinc/13/69/96/194136996.db2.gz XUWJDOGVIKOJJO-UHFFFAOYSA-N 0 0 459.452 4.560 50 30 JJEARN N#Cc1c(NC(=O)CCSCCC(=O)Nc2sc3c(c2C#N)CCC3)sc2c1CCC2 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C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3ncnc4c3cnn4-c3ccccc3)sc2C1 ZINC000012791886 195132807 /nfs/dbraw/zinc/13/28/07/195132807.db2.gz VDCLDRQUHLXFTC-CQSZACIVSA-N 0 0 460.588 4.604 50 30 JJEARN COc1ccccc1N(Cc1ccccc1C#N)S(=O)(=O)c1ccc(C)c(NC(=O)C2CC2)c1 ZINC000012793320 195133773 /nfs/dbraw/zinc/13/37/73/195133773.db2.gz ZNCMHDILVWWWSE-UHFFFAOYSA-N 0 0 475.570 4.619 50 30 JJEARN COc1ccc(C(=O)N2CCC(C(=O)NCCSCc3ccccc3C#N)CC2)c2ccccc12 ZINC000012795750 195135769 /nfs/dbraw/zinc/13/57/69/195135769.db2.gz DXTDVEXBWUTDEI-UHFFFAOYSA-N 0 0 487.625 4.622 50 30 JJEARN CCOc1ccc(NC(=O)c2ccc(NCC(=O)Nc3sc4c(c3C#N)CCC4)cc2)cc1 ZINC000012796217 195136197 /nfs/dbraw/zinc/13/61/97/195136197.db2.gz CDSZOIQNILLHLO-UHFFFAOYSA-N 0 0 460.559 4.810 50 30 JJEARN CCOC(=O)c1sc(NCCCOC)nc1CSc1nc(C(F)F)cc(C)c1C#N ZINC000020607343 195181445 /nfs/dbraw/zinc/18/14/45/195181445.db2.gz UXRRRWRLFRDVMX-UHFFFAOYSA-N 0 0 456.540 4.573 50 30 JJEARN CCNc1nc(CSc2nc(C(F)F)cc(-c3cn(C)nc3C)c2C#N)c(C(=O)OCC)s1 ZINC000020607465 195181499 /nfs/dbraw/zinc/18/14/99/195181499.db2.gz RWRMLJXYHXKXRT-UHFFFAOYSA-N 0 0 492.577 4.957 50 30 JJEARN COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(Cl)cc3)c2C#N)cc1OC ZINC000020813188 195228937 /nfs/dbraw/zinc/22/89/37/195228937.db2.gz BWKHJAFLSDFZMI-UHFFFAOYSA-N 0 0 464.934 4.720 50 30 JJEARN CC1(C)Cc2c(C#N)c(SCC(=O)Nc3ccc4ccccc4c3)nc(N3CCOCC3)c2CO1 ZINC000020899882 195241197 /nfs/dbraw/zinc/24/11/97/195241197.db2.gz HMJJBDVLTYXCII-UHFFFAOYSA-N 0 0 488.613 4.525 50 30 JJEARN CCCn1c(SCC(=O)Nc2ccccc2S[C@@H](C)CC#N)nc2ccccc2c1=O ZINC000095953362 129950363 /nfs/dbraw/zinc/95/03/63/129950363.db2.gz CSJNQUVUEXUBHB-INIZCTEOSA-N 0 0 452.605 4.932 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000096295620 130051213 /nfs/dbraw/zinc/05/12/13/130051213.db2.gz TUNJOQOCAIIDGQ-HSZRJFAPSA-N 0 0 477.948 4.770 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)cc(Br)c1O ZINC000096298926 130053054 /nfs/dbraw/zinc/05/30/54/130053054.db2.gz JFUAWOAFNCIZKF-MRXNPFEDSA-N 0 0 499.199 4.694 50 30 JJEARN Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)Nc3cccc(C#N)c3)cc2)cc1 ZINC000096324464 130069494 /nfs/dbraw/zinc/06/94/94/130069494.db2.gz ZQGYQKKUAIQJAC-UHFFFAOYSA-N 0 0 481.581 4.713 50 30 JJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102401851 130126032 /nfs/dbraw/zinc/12/60/32/130126032.db2.gz OQHPPAKWFKKYGN-NXLSWJSLSA-N 0 0 459.498 4.796 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000102485668 130139790 /nfs/dbraw/zinc/13/97/90/130139790.db2.gz NMMNYFZJGUVAEI-SBXHHDGASA-N 0 0 458.514 4.501 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102492224 130146518 /nfs/dbraw/zinc/14/65/18/130146518.db2.gz SNYCTFLCDXGFOQ-NPJIAGGLSA-N 0 0 489.572 4.583 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000102507425 130161774 /nfs/dbraw/zinc/16/17/74/130161774.db2.gz SDRYREDSNAITDN-MOBKVPTQSA-N 0 0 483.927 4.586 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000102514545 130168172 /nfs/dbraw/zinc/16/81/72/130168172.db2.gz XZBDBZHRPCMKAI-ZHHPLPSFSA-N 0 0 479.964 4.756 50 30 JJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000102528712 130181844 /nfs/dbraw/zinc/18/18/44/130181844.db2.gz RGQLBHLZKTVJTA-NXLSWJSLSA-N 0 0 459.498 4.729 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccccc3F)ccc2O1 ZINC000102543122 130199399 /nfs/dbraw/zinc/19/93/99/130199399.db2.gz ANJPYHLEOFUADH-MWCANZRFSA-N 0 0 457.501 4.814 50 30 JJEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 ZINC000102549972 130202762 /nfs/dbraw/zinc/20/27/62/130202762.db2.gz ZLDMUZBQAVTVBS-ONQGDUAMSA-N 0 0 491.547 4.986 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000102557942 130207294 /nfs/dbraw/zinc/20/72/94/130207294.db2.gz QMDFOIWFTNPYNG-WQWSHVPRSA-N 0 0 495.616 4.964 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1OC ZINC000102557931 130207298 /nfs/dbraw/zinc/20/72/98/130207298.db2.gz MSFXWHOCPARKPN-CFJRQAHESA-N 0 0 481.589 4.574 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000102558937 130208187 /nfs/dbraw/zinc/20/81/87/130208187.db2.gz WTXSLZRTIULQRL-JBCNATCCSA-N 0 0 453.878 4.572 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000102563114 130210834 /nfs/dbraw/zinc/21/08/34/130210834.db2.gz MXTJUMZCUZDGIB-ZHHPLPSFSA-N 0 0 461.901 4.733 50 30 JJEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccncc3)cc2)c1 ZINC000102577267 130215457 /nfs/dbraw/zinc/21/54/57/130215457.db2.gz UQWZWCGGYIUEJS-UUALVTFQSA-N 0 0 491.547 4.986 50 30 JJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000102612090 130224006 /nfs/dbraw/zinc/22/40/06/130224006.db2.gz NAFOZZBRUPLHKD-JVZIKCOHSA-N 0 0 475.570 4.920 50 30 JJEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)ccc1O ZINC000102626156 130226775 /nfs/dbraw/zinc/22/67/75/130226775.db2.gz SBLWEHZOKDGLQD-MRJHHRETSA-N 0 0 480.314 4.790 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000102650665 130231932 /nfs/dbraw/zinc/23/19/32/130231932.db2.gz ANJPYHLEOFUADH-OTQMSCLFSA-N 0 0 457.501 4.814 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000102732698 130276411 /nfs/dbraw/zinc/27/64/11/130276411.db2.gz ZDVRBWICCFNGOK-NXLSWJSLSA-N 0 0 458.514 4.894 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 ZINC000102736944 130281157 /nfs/dbraw/zinc/28/11/57/130281157.db2.gz YSFDPQXHCHHDSC-IIHDFJPDSA-N 0 0 484.508 4.583 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102771193 130295967 /nfs/dbraw/zinc/29/59/67/130295967.db2.gz LQSYHLIDDKKMIS-NGAXIMOQSA-N 0 0 482.580 4.740 50 30 JJEARN CCCCCCCNC(=O)C[C@H](NS(=O)(=O)c1ccc(Br)cc1)c1ccco1 ZINC000102775877 130298686 /nfs/dbraw/zinc/29/86/86/130298686.db2.gz JJPUPRRBMJFZML-SFHVURJKSA-N 0 0 471.417 4.538 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2)nc1C ZINC000102797506 130305983 /nfs/dbraw/zinc/30/59/83/130305983.db2.gz WUWHNCVUFLXQDR-YDJIHCHBSA-N 0 0 492.553 4.572 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102859808 130329727 /nfs/dbraw/zinc/32/97/27/130329727.db2.gz VRKFRDOFABPTKA-NHFXJNLRSA-N 0 0 452.507 4.924 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102864372 130336038 /nfs/dbraw/zinc/33/60/38/130336038.db2.gz IWNWLZJNQHBPGC-IUKMQXEJSA-N 0 0 489.572 4.581 50 30 JJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102868641 130341775 /nfs/dbraw/zinc/34/17/75/130341775.db2.gz QGMNYPIEFHEIOF-CJJGVWJISA-N 0 0 469.537 4.685 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000102886216 130367418 /nfs/dbraw/zinc/36/74/18/130367418.db2.gz CCTNAQBBGFUJMK-MRJHHRETSA-N 0 0 453.878 4.659 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000102887224 130368566 /nfs/dbraw/zinc/36/85/66/130368566.db2.gz ZKLVZEXZUIXKLA-CZNAVJSXSA-N 0 0 485.536 4.869 50 30 JJEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccnc3)cc2)c1 ZINC000102887233 130368608 /nfs/dbraw/zinc/36/86/08/130368608.db2.gz AVWZTPFLLKOYJW-UUALVTFQSA-N 0 0 491.547 4.986 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102892600 130374908 /nfs/dbraw/zinc/37/49/08/130374908.db2.gz QDXNFCBIZVGILJ-SBXHHDGASA-N 0 0 470.481 4.780 50 30 JJEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000102896814 130378676 /nfs/dbraw/zinc/37/86/76/130378676.db2.gz BRNBPGGKUWMNOT-NPJIAGGLSA-N 0 0 472.541 4.747 50 30 JJEARN C#CCOC[C@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304737 518312993 /nfs/dbraw/zinc/31/29/93/518312993.db2.gz VSOSVSUTBLAPBG-RUZDIDTESA-N 0 0 485.584 4.887 50 30 JJEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OCC)cc3s2)cc1OC ZINC000033271716 518329841 /nfs/dbraw/zinc/32/98/41/518329841.db2.gz CUHNNMCNHNXCAX-GOSISDBHSA-N 0 0 488.569 4.684 50 30 JJEARN C#CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OCC)cc3s2)c1 ZINC000033271751 518333931 /nfs/dbraw/zinc/33/39/31/518333931.db2.gz NPFSOHPCLIMNPJ-IBGZPJMESA-N 0 0 458.543 4.675 50 30 JJEARN CC(=O)c1ccc(NC=C2C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1 ZINC000020575938 518344013 /nfs/dbraw/zinc/34/40/13/518344013.db2.gz UCKTVSXJTJRAMX-NDENLUEZSA-N 0 0 456.520 4.576 50 30 JJEARN Cc1cc(N=NC(C)c2ccc(I)cc2)nc(NCc2ccccc2)n1 ZINC000009438781 518451232 /nfs/dbraw/zinc/45/12/32/518451232.db2.gz SJQYAOLOVGVSFL-MYYYXRDXSA-N 0 0 457.319 4.838 50 30 JJEARN C/C(=N/OCc1nc2c3c4c(sc3ncn2n1)CCCC4)c1ccc(Br)cc1 ZINC000033157331 518457248 /nfs/dbraw/zinc/45/72/48/518457248.db2.gz VGDYIBDYDIKKTR-ROTLSHHCSA-N 0 0 456.369 4.921 50 30 JJEARN CC(C)(C)C(=O)N[C@@]1(C(F)(F)F)C(=O)N(c2cccc(Cl)c2)C2=C1C(=O)CC(C)(C)C2 ZINC000002361598 518588217 /nfs/dbraw/zinc/58/82/17/518588217.db2.gz MBJNQLSACJNVIC-OAQYLSRUSA-N 0 0 456.892 4.793 50 30 JJEARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@](C#N)(C(N)=O)[C@@H]2C=Cc3cc(Br)ccc3N12 ZINC000015024310 518593089 /nfs/dbraw/zinc/59/30/89/518593089.db2.gz FEODITZITUFLNP-UKDJSQQHSA-N 0 0 496.380 4.566 50 30 JJEARN C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)c(C)c2cc1Cl ZINC000009341328 518610622 /nfs/dbraw/zinc/61/06/22/518610622.db2.gz KGWWUGNEYYMZCQ-UHFFFAOYSA-N 0 0 496.991 4.610 50 30 JJEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCc3c[nH]c4cc(OC)ccc34)c(C)c12 ZINC000012892618 518611528 /nfs/dbraw/zinc/61/15/28/518611528.db2.gz QFFYQBVCIGYVCG-UHFFFAOYSA-N 0 0 474.557 4.756 50 30 biogenic JJEARN C=C(C)COc1ccc(/C=C2/N=C(c3ccc(I)cc3)OC2=O)cc1OC ZINC000000651605 518613556 /nfs/dbraw/zinc/61/35/56/518613556.db2.gz VISQAOLTHGJXSE-LICLKQGHSA-N 0 0 475.282 4.599 50 30 JJEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4ccc(F)cc34)c(=O)oc2c1C ZINC000009409883 518615419 /nfs/dbraw/zinc/61/54/19/518615419.db2.gz IACZZWNVWOAXFI-UHFFFAOYSA-N 0 0 462.521 4.887 50 30 JJEARN C=C(C)Cn1c(SCC(=O)OCCCCC)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000002183043 518641088 /nfs/dbraw/zinc/64/10/88/518641088.db2.gz YXVOROLDWVHWNQ-UHFFFAOYSA-N 0 0 450.626 4.711 50 30 JJEARN C=C(Cl)CSc1nnc(CNC(=O)c2ccc3ccccc3n2)n1-c1ccc(OC)cc1 ZINC000011790318 518652707 /nfs/dbraw/zinc/65/27/07/518652707.db2.gz ZQYMPHPBGZQFPE-UHFFFAOYSA-N 0 0 465.966 4.599 50 30 JJEARN C=C1[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@@H]1C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000018068530 518668237 /nfs/dbraw/zinc/66/82/37/518668237.db2.gz NMKQPDLCRHIHFC-HNRBIFIRSA-N 0 0 456.630 4.751 50 30 JJEARN C=CCC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)Cc1ccco1 ZINC000036309117 518713466 /nfs/dbraw/zinc/71/34/66/518713466.db2.gz VHKVADFIVDCKPQ-ATIYNZHBSA-N 0 0 494.657 4.984 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@H](O)CCC ZINC000036309422 518748365 /nfs/dbraw/zinc/74/83/65/518748365.db2.gz UKQMKUDCZGKIEF-GGAORHGYSA-N 0 0 456.652 4.519 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)CC ZINC000036309259 518748890 /nfs/dbraw/zinc/74/88/90/518748890.db2.gz PXHGVYUAWJOPQH-URXFXBBRSA-N 0 0 456.652 4.635 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C(=O)c1cccc(F)c1 ZINC000036117518 518750059 /nfs/dbraw/zinc/75/00/59/518750059.db2.gz GMEGSBOYPUMAJK-DEOSSOPVSA-N 0 0 494.588 4.729 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)c1ccc(F)cc1 ZINC000036121255 518751262 /nfs/dbraw/zinc/75/12/62/518751262.db2.gz BIDFAFOSMNTKMF-QHCPKHFHSA-N 0 0 482.552 4.860 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)c1ccccc1F ZINC000036121804 518751274 /nfs/dbraw/zinc/75/12/74/518751274.db2.gz SLTSCICMHQPNGH-QHCPKHFHSA-N 0 0 482.552 4.860 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)C1CCCC1 ZINC000036120259 518752678 /nfs/dbraw/zinc/75/26/78/518752678.db2.gz KJWCCBBESZJXRZ-HSZRJFAPSA-N 0 0 452.620 4.766 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(=O)c1cccc(C)c1 ZINC000036119758 518752795 /nfs/dbraw/zinc/75/27/95/518752795.db2.gz RARJSPZPLZIWLO-DEOSSOPVSA-N 0 0 460.599 4.890 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)NCC ZINC000036122295 518752959 /nfs/dbraw/zinc/75/29/59/518752959.db2.gz SNZKVSUOXTVXTL-JOCHJYFZSA-N 0 0 455.624 4.594 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)c1ccccc1F ZINC000036119742 518753746 /nfs/dbraw/zinc/75/37/46/518753746.db2.gz JNKGEQVXDDDJII-HSZRJFAPSA-N 0 0 464.562 4.720 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)c1cccc(C)c1 ZINC000036119759 518753784 /nfs/dbraw/zinc/75/37/84/518753784.db2.gz RARJSPZPLZIWLO-XMMPIXPASA-N 0 0 460.599 4.890 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)c1ccc(OC)cc1 ZINC000036121266 518754090 /nfs/dbraw/zinc/75/40/90/518754090.db2.gz NRKKLNZOJNINCC-XMMPIXPASA-N 0 0 494.588 4.729 50 30 JJEARN C=CCN(CC(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000009882698 518754837 /nfs/dbraw/zinc/75/48/37/518754837.db2.gz MOGYROSCUPCMRQ-UHFFFAOYSA-N 0 0 488.531 4.788 50 30 JJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(OC)c(C)c3)cs2)cc1 ZINC000009404144 518771566 /nfs/dbraw/zinc/77/15/66/518771566.db2.gz BPTLHJYSOXVDET-UHFFFAOYSA-N 0 0 483.615 4.742 50 30 JJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(Br)cc3s2)cc1 ZINC000011612173 518772679 /nfs/dbraw/zinc/77/26/79/518772679.db2.gz REYGPWCDXPEEQI-UHFFFAOYSA-N 0 0 492.420 4.674 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C(=O)c1ccccc1 ZINC000036039679 518793827 /nfs/dbraw/zinc/79/38/27/518793827.db2.gz IFQIGHKRQKSSQQ-UHFFFAOYSA-N 0 0 465.619 4.650 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(Cl)c2)n1C(C)C)C(=O)CC(C)C ZINC000036042776 518794093 /nfs/dbraw/zinc/79/40/93/518794093.db2.gz MTJXOJZOYKREMF-UHFFFAOYSA-N 0 0 452.020 4.652 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2C)n1Cc1ccccc1)C(=O)CC(C)C ZINC000036040376 518795028 /nfs/dbraw/zinc/79/50/28/518795028.db2.gz ZPNAFBLNLJUDQN-UHFFFAOYSA-N 0 0 479.646 4.774 50 30 JJEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2nc(C(C)=O)cs2)c1 ZINC000013040920 518810317 /nfs/dbraw/zinc/81/03/17/518810317.db2.gz YZMKMIQSMDVWPA-UHFFFAOYSA-N 0 0 475.979 4.633 50 30 JJEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccs2)c1 ZINC000013145785 518812298 /nfs/dbraw/zinc/81/22/98/518812298.db2.gz SCZGHSCVBMNPPA-UHFFFAOYSA-N 0 0 477.007 4.721 50 30 JJEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2cc(OC)ccc2OC)c1 ZINC000009584949 518820184 /nfs/dbraw/zinc/82/01/84/518820184.db2.gz QDOIXLPMBNXFDY-UHFFFAOYSA-N 0 0 486.977 4.991 50 30 JJEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NCCc2ccc(Cl)cc2)c1 ZINC000003308702 518820406 /nfs/dbraw/zinc/82/04/06/518820406.db2.gz DXMRYRRZBOWXDR-UHFFFAOYSA-N 0 0 485.005 4.702 50 30 JJEARN C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCCCOc2ccccc2OC)SC1=S ZINC000012285259 518828919 /nfs/dbraw/zinc/82/89/19/518828919.db2.gz RFLVVFQLCAXOOC-PGMHBOJBSA-N 0 0 471.600 4.939 50 30 JJEARN C=CCN1C2=C(C(=O)N(CCc3ccccc3)C2)[C@H](c2cccc(OCc3ccccc3)c2)NC1=O ZINC000035834667 518855616 /nfs/dbraw/zinc/85/56/16/518855616.db2.gz PQWFLGNZKPUGNS-NDEPHWFRSA-N 0 0 479.580 4.857 50 30 JJEARN C=CCN1c2ccccc2[C@@]2(OCc3ccccc3N2C(=O)/C=C/c2ccc(OC)c(OC)c2)C1=O ZINC000010157832 518877813 /nfs/dbraw/zinc/87/78/13/518877813.db2.gz MFFRFQDYHCXTGB-YWVPNTCNSA-N 0 0 482.536 4.666 50 30 JJEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)CC(C)C)CC2 ZINC000037603765 518926178 /nfs/dbraw/zinc/92/61/78/518926178.db2.gz VOCLFHBOOPTHPQ-AHWVRZQESA-N 0 0 452.570 4.806 50 30 JJEARN C=CCNC(=O)c1ccc(Sc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2)nc1 ZINC000033138580 518937532 /nfs/dbraw/zinc/93/75/32/518937532.db2.gz FQHWUGDYIXZNGO-UHFFFAOYSA-N 0 0 467.616 4.875 50 30 JJEARN C=CCNc1nnc(SCC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)s1 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ANGJTFMGQDRMLY-OAQYLSRUSA-N 0 0 493.614 4.816 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)nnc1-c1ccncc1 ZINC000003486565 519230642 /nfs/dbraw/zinc/23/06/42/519230642.db2.gz HAICRYZBCFUWFC-UHFFFAOYSA-N 0 0 473.558 4.637 50 30 JJEARN C=CCn1c(SCCC(=O)NCc2ccc(OCCC)cc2)nc2sc3c(c2c1=O)CCC3 ZINC000009034179 519232980 /nfs/dbraw/zinc/23/29/80/519232980.db2.gz NRMREIXTDZXGJW-UHFFFAOYSA-N 0 0 483.659 4.720 50 30 JJEARN C=CCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1C1CCCCC1 ZINC000003476941 519236997 /nfs/dbraw/zinc/23/69/97/519236997.db2.gz UCMZRGQUTDNDQU-UHFFFAOYSA-N 0 0 460.401 4.575 50 30 JJEARN C=CCn1c(S[C@@H](C(=O)N(C)C)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000009125946 519248440 /nfs/dbraw/zinc/24/84/40/519248440.db2.gz XWWPHJYVIPVINI-MGPUTAFESA-N 0 0 453.633 4.690 50 30 JJEARN C=CCn1c(S[C@@H]2CCc3ccccc3NC2=O)nnc1-c1ccc(Br)cc1 ZINC000020731046 519254808 /nfs/dbraw/zinc/25/48/08/519254808.db2.gz HEFALBRLXNTXMH-GOSISDBHSA-N 0 0 455.381 4.939 50 30 JJEARN C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(NC(C)=O)cc3)nc21 ZINC000002751008 519264263 /nfs/dbraw/zinc/26/42/63/519264263.db2.gz FGWKVPVVMQEYOK-FQEVSTJZSA-N 0 0 460.563 4.633 50 30 JJEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2cccc3ccccc32)c1C ZINC000021349736 519270787 /nfs/dbraw/zinc/27/07/87/519270787.db2.gz PTOVKFBENIZXES-UHFFFAOYSA-N 0 0 463.541 4.777 50 30 JJEARN CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000009158381 519370899 /nfs/dbraw/zinc/37/08/99/519370899.db2.gz ZVOKBFIVSOWUTR-NRFANRHFSA-N 0 0 454.533 4.736 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002771952 519972963 /nfs/dbraw/zinc/97/29/63/519972963.db2.gz IVRCJMDRLOKCGD-SBUREZEXSA-N 0 0 482.558 4.598 50 30 JJEARN CCCCCCCCN1C(=O)C(=CNc2cc([N+](=O)[O-])ccc2OC)C(=O)N(CCCC)C1=O ZINC000008431321 520033786 /nfs/dbraw/zinc/03/37/86/520033786.db2.gz MUVMMDKKOGSOQB-HTXNQAPBSA-N 0 0 474.558 4.851 50 30 JJEARN CCCCCCCCNS(=O)(=O)c1ccccc1S(=O)(=O)NCCCCCCCC ZINC000033353856 520037534 /nfs/dbraw/zinc/03/75/34/520037534.db2.gz SNUKIOJNZQVKTJ-UHFFFAOYSA-N 0 0 460.706 4.964 50 30 biogenic JJEARN CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000009312547 520257416 /nfs/dbraw/zinc/25/74/16/520257416.db2.gz BPYCVHIWZUJMFO-CJAUYULYSA-N 0 0 479.573 4.804 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccco1)(C(F)(F)F)C(=O)N2C1CCCCCC1 ZINC000002426168 520287824 /nfs/dbraw/zinc/28/78/24/520287824.db2.gz CGSMJHLOOCYFLP-QFIPXVFZSA-N 0 0 452.473 4.519 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000009281819 520330265 /nfs/dbraw/zinc/33/02/65/520330265.db2.gz KERZKICXODTYJS-RUZDIDTESA-N 0 0 488.540 4.666 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009160403 520331606 /nfs/dbraw/zinc/33/16/06/520331606.db2.gz SDJYAXXVVASPJS-VWLOTQADSA-N 0 0 488.540 4.666 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000012062930 520421088 /nfs/dbraw/zinc/42/10/88/520421088.db2.gz QOALKPZDVOUDTA-JLCFBVMHSA-N 0 0 491.569 4.742 50 30 JJEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(I)c1 ZINC000000725473 520506677 /nfs/dbraw/zinc/50/66/77/520506677.db2.gz QFGILTOMLRENTM-GOSISDBHSA-N 0 0 479.358 4.848 50 30 JJEARN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O ZINC000006489658 520532010 /nfs/dbraw/zinc/53/20/10/520532010.db2.gz DRZWELHJVUJFCN-ZHZULCJRSA-N 0 0 490.493 4.716 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(OC)cc2OC)C1=O ZINC000036301336 520535429 /nfs/dbraw/zinc/53/54/29/520535429.db2.gz SQQMNHDHILCIKQ-DEDYPNTBSA-N 0 0 455.532 4.646 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2cc(OC)ccc2OC)C1=O ZINC000036301340 520535896 /nfs/dbraw/zinc/53/58/96/520535896.db2.gz JOTJIJPAEGKNKB-XSFVSMFZSA-N 0 0 455.532 4.646 50 30 JJEARN CCOc1cc(C=NNc2nc3ccccc3s2)cc(I)c1OC ZINC000016688312 520642510 /nfs/dbraw/zinc/64/25/10/520642510.db2.gz PULKACZPMSUMDD-VXLYETTFSA-N 0 0 453.305 4.754 50 30 JJEARN CCOc1cc(C=NNc2cccc(Br)c2)cc(I)c1O ZINC000036046205 520645784 /nfs/dbraw/zinc/64/57/84/520645784.db2.gz WSSJQWZVRQJAQB-NVMNQCDNSA-N 0 0 461.097 4.604 50 30 JJEARN CCOc1cc(Br)c(Br)c(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c1O ZINC000009720939 520649443 /nfs/dbraw/zinc/64/94/43/520649443.db2.gz MEYGWLDHUGHHJJ-KEBDBYFISA-N 0 0 487.148 4.755 50 30 JJEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009436200 520650634 /nfs/dbraw/zinc/65/06/34/520650634.db2.gz LJXIQNPNWLJCEV-ZHHPLPSFSA-N 0 0 470.997 4.891 50 30 JJEARN CCOc1cc(C(=O)Nc2sc(C(=O)N(CC)CC)c(C)c2C#N)cc(OCC)c1OCC ZINC000004150434 520669654 /nfs/dbraw/zinc/66/96/54/520669654.db2.gz XOZKBEJQYFPECT-UHFFFAOYSA-N 0 0 473.595 4.859 50 30 JJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(I)c1 ZINC000002905143 520702614 /nfs/dbraw/zinc/70/26/14/520702614.db2.gz PGMLMZRSYVQHRX-IBGZPJMESA-N 0 0 465.331 4.602 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O ZINC000009246580 520774502 /nfs/dbraw/zinc/77/45/02/520774502.db2.gz WMPHJDNKUVNDMC-WAIKUNEKSA-N 0 0 467.949 4.979 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000000847623 520775149 /nfs/dbraw/zinc/77/51/49/520775149.db2.gz PGEOLPRAAPPXSP-RUZDIDTESA-N 0 0 463.530 4.511 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000009312660 520775294 /nfs/dbraw/zinc/77/52/94/520775294.db2.gz OXIAWAIBRABKKT-DNOBIOAJSA-N 0 0 499.563 4.935 50 30 biogenic JJEARN CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OC(C)C ZINC000001126601 520776568 /nfs/dbraw/zinc/77/65/68/520776568.db2.gz XJXKFMPFTHBWLA-NRFANRHFSA-N 0 0 473.367 4.989 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O ZINC000009354203 520783077 /nfs/dbraw/zinc/78/30/77/520783077.db2.gz MODTUWUZOMIRRN-QLXKLKPCSA-N 0 0 485.536 4.893 50 30 JJEARN CCOc1cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc(Br)c1OC ZINC000020033851 520783305 /nfs/dbraw/zinc/78/33/05/520783305.db2.gz HIOXYBVIRGVSLL-LJQANCHMSA-N 0 0 484.346 4.598 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009042856 520784126 /nfs/dbraw/zinc/78/41/26/520784126.db2.gz QDYRGDVQDRWARB-NRFANRHFSA-N 0 0 464.543 4.956 50 30 JJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 ZINC000003098455 520818952 /nfs/dbraw/zinc/81/89/52/520818952.db2.gz BWKCKDXMKKIXKC-OAQYLSRUSA-N 0 0 474.351 4.632 50 30 JJEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000003639457 520822288 /nfs/dbraw/zinc/82/22/88/520822288.db2.gz HXMKZNQBTSRVOB-UUOWRZLLSA-N 0 0 496.585 4.986 50 30 JJEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 ZINC000000805483 520822901 /nfs/dbraw/zinc/82/29/01/520822901.db2.gz WZYNVORPWFIIKQ-RUZDIDTESA-N 0 0 455.510 4.547 50 30 biogenic JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000035830487 520823658 /nfs/dbraw/zinc/82/36/58/520823658.db2.gz UNAHLEJNWDDJBU-KDLAUNOPSA-N 0 0 494.569 4.740 50 30 JJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 ZINC000019761799 520825999 /nfs/dbraw/zinc/82/59/99/520825999.db2.gz HXECXALATMHGLK-VFNWGFHPSA-N 0 0 474.395 4.775 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1C ZINC000009068033 520857787 /nfs/dbraw/zinc/85/77/87/520857787.db2.gz ZDZJWYHADFNNBB-DEOSSOPVSA-N 0 0 498.645 4.536 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000009359604 520859651 /nfs/dbraw/zinc/85/96/51/520859651.db2.gz ZFCKYRVYFCOBDX-VWLOTQADSA-N 0 0 497.588 4.806 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc3c(c2)OCCO3)cc1 ZINC000032943490 520874305 /nfs/dbraw/zinc/87/43/05/520874305.db2.gz QTIBCYAZVYUUBE-UHFFFAOYSA-N 0 0 484.556 4.778 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009461403 520876797 /nfs/dbraw/zinc/87/67/97/520876797.db2.gz ORLIFJPMFCQLGS-RUZDIDTESA-N 0 0 489.572 4.738 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000009008676 520879807 /nfs/dbraw/zinc/87/98/07/520879807.db2.gz SXYIUZQXHUKUPJ-QFIPXVFZSA-N 0 0 494.569 4.959 50 30 JJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000012467826 520881604 /nfs/dbraw/zinc/88/16/04/520881604.db2.gz PRSKJHGISOJUOT-VWLOTQADSA-N 0 0 471.557 4.633 50 30 JJEARN CCN(CC)c1ccc2cc(/C=N/n3cnc4scc(-c5ccccc5)c4c3=O)c(=O)oc2c1 ZINC000001881065 520925648 /nfs/dbraw/zinc/92/56/48/520925648.db2.gz QDFAHQUSORNSEC-CCVNUDIWSA-N 0 0 470.554 4.960 50 30 JJEARN CCCC[C@@H](CC)C(=O)N=C(NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1 ZINC000008758371 521013624 /nfs/dbraw/zinc/01/36/24/521013624.db2.gz OHYMKVBCPBJFRK-LJQANCHMSA-N 0 0 464.614 4.927 50 30 JJEARN CC1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccccc3Br)c2)CC1 ZINC000003023293 521030790 /nfs/dbraw/zinc/03/07/90/521030790.db2.gz ADVNODOVURHSHS-UHFFFAOYSA-N 0 0 455.349 4.645 50 30 JJEARN CCOc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943093 521032772 /nfs/dbraw/zinc/03/27/72/521032772.db2.gz FDZPNAGOCFEJTJ-UHFFFAOYSA-N 0 0 470.529 4.736 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OCC ZINC000016735690 521238808 /nfs/dbraw/zinc/23/88/08/521238808.db2.gz VDDMJUPRAWQUOK-JOCHJYFZSA-N 0 0 464.543 4.719 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009472332 521266603 /nfs/dbraw/zinc/26/66/03/521266603.db2.gz GANKQODYBBVFBC-QFIPXVFZSA-N 0 0 451.450 4.605 50 30 JJEARN CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)c1C ZINC000009280878 521361364 /nfs/dbraw/zinc/36/13/64/521361364.db2.gz WWGYTCTZBCFTRE-JOCHJYFZSA-N 0 0 493.947 4.635 50 30 JJEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)sc2C1 ZINC000036740722 521362306 /nfs/dbraw/zinc/36/23/06/521362306.db2.gz BWAWXJJYKPCWQC-WGDIFIGCSA-N 0 0 478.618 4.567 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2cccc(F)c2)cc1 ZINC000006195138 521481072 /nfs/dbraw/zinc/48/10/72/521481072.db2.gz RDFJZGBXRMOGRW-QHCPKHFHSA-N 0 0 475.472 4.794 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2cccc(F)c2)cc1 ZINC000006195123 521482756 /nfs/dbraw/zinc/48/27/56/521482756.db2.gz RDFJZGBXRMOGRW-HSZRJFAPSA-N 0 0 475.472 4.794 50 30 JJEARN CCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(Br)cc2)cc1 ZINC000003356888 521516873 /nfs/dbraw/zinc/51/68/73/521516873.db2.gz GZFZILFNRFQKIN-UHFFFAOYSA-N 0 0 467.323 4.655 50 30 JJEARN CCN1C(=O)C[C@H](C(=O)Nc2cccc(C)c2)S/C1=N\c1ccc(I)cc1 ZINC000009428366 521523630 /nfs/dbraw/zinc/52/36/30/521523630.db2.gz BHPGCRNHJPFERP-HLGQQVFSSA-N 0 0 493.370 4.580 50 30 JJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccccc1C(F)(F)F ZINC000016247958 521533356 /nfs/dbraw/zinc/53/33/56/521533356.db2.gz NCGXPUUOKPTHJK-BIPTWJSYSA-N 0 0 479.480 4.611 50 30 JJEARN CCOC(=O)c1sc(NC(=O)c2cc(Br)ccc2OC(F)F)c(C#N)c1C ZINC000002791786 521614215 /nfs/dbraw/zinc/61/42/15/521614215.db2.gz LRSHQPWQAAKCLB-UHFFFAOYSA-N 0 0 459.268 4.721 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2cccc(OC)c2OC)Nc2ccc(C)cc2C)c(C)n1 ZINC000032972860 521650680 /nfs/dbraw/zinc/65/06/80/521650680.db2.gz CYLSKEFYGSLLRU-UHFFFAOYSA-N 0 0 463.582 4.634 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccc(Cl)cc2C)c(C)n1 ZINC000032973120 521650726 /nfs/dbraw/zinc/65/07/26/521650726.db2.gz ORJRDFNJCNBKAO-UHFFFAOYSA-N 0 0 481.000 4.920 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000002776423 521709794 /nfs/dbraw/zinc/70/97/94/521709794.db2.gz OPTXYFSINLXJTO-JOCHJYFZSA-N 0 0 459.608 4.604 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc2ccccc21 ZINC000035877286 521710181 /nfs/dbraw/zinc/71/01/81/521710181.db2.gz ZVYXALBLXASFEL-OAEOJWKDSA-N 0 0 493.625 4.749 50 30 JJEARN COc1c2c(cc3c1C=C(C(=O)c1ccc(C)c(NC(=O)c4ccccc4)c1)N(C)CC3)OCO2 ZINC000079189214 521886776 /nfs/dbraw/zinc/88/67/76/521886776.db2.gz NLGYCFOWIJPDMN-UHFFFAOYSA-N 0 0 470.525 4.696 50 30 biogenic JJEARN COc1cc(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)ccc1OCc1cccc(Cl)c1 ZINC000012419445 521893012 /nfs/dbraw/zinc/89/30/12/521893012.db2.gz SEBSLBLZHIUGMH-UHFFFAOYSA-N 0 0 489.944 4.666 50 30 JJEARN COc1cc(-c2nc3n(n2)[C@H](c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=N3)cc(OC)c1OC ZINC000009731806 521906153 /nfs/dbraw/zinc/90/61/53/521906153.db2.gz LAAOVZIZGAEYJK-JOCHJYFZSA-N 0 0 478.524 4.768 50 30 JJEARN COc1cc(/C=C/C(=O)c2ccc3ccccc3c2)cc(Br)c1OCC(=O)N(C)C ZINC000016406930 521940418 /nfs/dbraw/zinc/94/04/18/521940418.db2.gz DOIKQVQRXXTEBC-DHZHZOJOSA-N 0 0 468.347 4.974 50 30 JJEARN COc1cc(/C=C2\Oc3c(ccc([O-])c3C[N@H+]3C[C@H](C)C[C@H](C)C3)C2=O)cc(OC)c1OC ZINC000020611205 521968957 /nfs/dbraw/zinc/96/89/57/521968957.db2.gz SOWGZLUYFLHDDA-BSVKFSKMSA-N 0 0 453.535 4.512 50 30 biogenic JJEARN COc1cc(/C=C2/S/C(=N/C(C)=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000006195618 521969016 /nfs/dbraw/zinc/96/90/16/521969016.db2.gz WPQFEMMCHIHOHW-IUXPMGMMSA-N 0 0 481.408 4.521 50 30 JJEARN COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)c(Br)cc1OCC#N ZINC000015931999 521969176 /nfs/dbraw/zinc/96/91/76/521969176.db2.gz SZCXKOSJCARUGF-MFOYZWKCSA-N 0 0 478.755 4.905 50 30 JJEARN COc1cc(C=NN2C(=O)CSC2=S)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000002964075 521983687 /nfs/dbraw/zinc/98/36/87/521983687.db2.gz FEBPKRMLRZMAFE-ZVHZXABRSA-N 0 0 458.605 4.645 50 30 JJEARN COc1ccc(-c2cc(-c3ccccc3)nc(N=NCc3ccc(O)c(OC)c3)n2)cc1OC ZINC000016677639 521992569 /nfs/dbraw/zinc/99/25/69/521992569.db2.gz BEKNZTCZFAREDK-JVWAILMASA-N 0 0 456.502 4.988 50 30 JJEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009463395 522172381 /nfs/dbraw/zinc/17/23/81/522172381.db2.gz VYPADPPNPHZBAD-DWXRJYCRSA-N 0 0 497.547 4.618 50 30 JJEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009463396 522172495 /nfs/dbraw/zinc/17/24/95/522172495.db2.gz VYPADPPNPHZBAD-QYBDOPJKSA-N 0 0 497.547 4.618 50 30 JJEARN COc1cc(C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000010911909 522172839 /nfs/dbraw/zinc/17/28/39/522172839.db2.gz HKIHZHYAUJSKSD-PSLXWICFSA-N 0 0 489.912 4.649 50 30 JJEARN COC(=O)c1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1 ZINC000009547393 522177419 /nfs/dbraw/zinc/17/74/19/522177419.db2.gz BBRBKUGNNJYIHA-OSPHWJPCSA-N 0 0 474.513 4.745 50 30 JJEARN CN(C)c1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)cc1 ZINC000021722709 522191150 /nfs/dbraw/zinc/19/11/50/522191150.db2.gz ABLUITWRWNQBOD-NDEPHWFRSA-N 0 0 470.573 4.642 50 30 JJEARN CC[C@@H](C)[C@@H](NOC(=O)C(C)(C)C)C(=O)Oc1ccc2c(c1)occ(Oc1ccccc1)c2=O ZINC000002124006 522314182 /nfs/dbraw/zinc/31/41/82/522314182.db2.gz AJDZETJDTSOYAU-OPAMFIHVSA-N 0 0 467.518 4.999 50 30 biogenic JJEARN COc1cc(Cl)c(C)cc1-n1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2ccccc2c1=O ZINC000003412820 522507369 /nfs/dbraw/zinc/50/73/69/522507369.db2.gz PMAUYVXERLGLRU-DEOSSOPVSA-N 0 0 485.009 4.503 50 30 JJEARN COC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1 ZINC000001834067 522739346 /nfs/dbraw/zinc/73/93/46/522739346.db2.gz CPVQHCRYMVLZRE-ZHAPLBPPSA-N 0 0 493.976 4.693 50 30 JJEARN COC(=O)C(=NOC(=O)Nc1cccc(C(F)(F)F)c1)c1ncc(C(F)(F)F)cc1Cl ZINC000008782069 522739641 /nfs/dbraw/zinc/73/96/41/522739641.db2.gz HHSNQUTZGQDGHC-WKIKZPBSSA-N 0 0 469.725 4.898 50 30 JJEARN COc1cc(OC)c([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4cccc(F)c4)nn32)cc1OC ZINC000009597485 522834330 /nfs/dbraw/zinc/83/43/30/522834330.db2.gz VSPYQPDNHMQZRW-QHCPKHFHSA-N 0 0 496.564 4.757 50 30 JJEARN COc1cc(OC)c([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1OC ZINC000010035395 522834639 /nfs/dbraw/zinc/83/46/39/522834639.db2.gz UVKNGJFYEPCNQC-QHCPKHFHSA-N 0 0 478.574 4.618 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(=O)c2cccs2)c(OC)c1 ZINC000019943694 522878948 /nfs/dbraw/zinc/87/89/48/522878948.db2.gz IWVIQKCQSJHJMZ-QFIPXVFZSA-N 0 0 481.570 4.753 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1OC ZINC000000707904 522880560 /nfs/dbraw/zinc/88/05/60/522880560.db2.gz RWZWCAXNYJWJAX-HJPURHCSSA-N 0 0 467.949 4.892 50 30 JJEARN COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009271295 522918142 /nfs/dbraw/zinc/91/81/42/522918142.db2.gz BKEANCAGURPNLO-HXUWFJFHSA-N 0 0 450.516 4.565 50 30 JJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC(C)C)cc2)cc(OC)c1OC ZINC000013568562 522921236 /nfs/dbraw/zinc/92/12/36/522921236.db2.gz PVIWQUCPIAEAGT-FXAWDEMLSA-N 0 0 465.546 4.504 50 30 JJEARN COc1cc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000015836387 522955131 /nfs/dbraw/zinc/95/51/31/522955131.db2.gz XPXKSNHOCDXLMT-QHCPKHFHSA-N 0 0 450.510 4.783 50 30 JJEARN COc1cc2c(cc1OC)[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000018197582 523040478 /nfs/dbraw/zinc/04/04/78/523040478.db2.gz KIIKQTLWPRDPHP-QFIPXVFZSA-N 0 0 452.463 4.541 50 30 JJEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)N4CCC(Cc5ccccc5)CC4)CC3)c2cc1OC ZINC000035457503 523067830 /nfs/dbraw/zinc/06/78/30/523067830.db2.gz OVODBHOFDIQLJQ-UHFFFAOYSA-N 0 0 498.627 4.821 50 30 JJEARN COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)c3ccccc3n2)cc1OC ZINC000002635871 523104822 /nfs/dbraw/zinc/10/48/22/523104822.db2.gz CTEBZAZBDGNSBH-UHFFFAOYSA-N 0 0 467.481 4.586 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000009380581 523277832 /nfs/dbraw/zinc/27/78/32/523277832.db2.gz PMAZLTRYJRHSIW-SFHVURJKSA-N 0 0 464.743 4.717 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009358251 523278593 /nfs/dbraw/zinc/27/85/93/523278593.db2.gz VRJZRFUWYCURNN-QHCPKHFHSA-N 0 0 451.563 4.916 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc2ccccc21 ZINC000016286266 523282023 /nfs/dbraw/zinc/28/20/23/523282023.db2.gz AGUQRRUDQWQFKF-NSYGIPOTSA-N 0 0 457.526 4.778 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccco1 ZINC000013570475 523282779 /nfs/dbraw/zinc/28/27/79/523282779.db2.gz LTWPLIWOROFKPQ-XMMPIXPASA-N 0 0 461.514 4.782 50 30 JJEARN CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)[C@H](C#N)c4nc(C)cs4)n3C)cc2C1 ZINC000009515965 523373627 /nfs/dbraw/zinc/37/36/27/523373627.db2.gz UBKBHERMBFXTLB-HIFRSBDPSA-N 0 0 457.650 4.792 50 30 JJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)c(OC)c1OC ZINC000009209431 523424895 /nfs/dbraw/zinc/42/48/95/523424895.db2.gz BIMQPGMBBJJESU-MTJSOVHGSA-N 0 0 450.418 4.687 50 30 JJEARN COc1ccc(/C=N/N2C(=O)[C@H]3Cc4c5ccccc5[nH]c4CN3[C@H]2c2ccc(C)cc2)cc1 ZINC000035494228 523441596 /nfs/dbraw/zinc/44/15/96/523441596.db2.gz RPWXJMZIBGOAJD-YBDLEJEGSA-N 0 0 450.542 4.787 50 30 biogenic JJEARN COc1ccc(CN=Nc2nc(Nc3ccc(OC)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000014921155 523449906 /nfs/dbraw/zinc/44/99/06/523449906.db2.gz WXUUXRAUJPPWAU-MFKUBSTISA-N 0 0 486.492 4.730 50 30 JJEARN COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4OC)cc3)S2)cc1 ZINC000015018810 523466102 /nfs/dbraw/zinc/46/61/02/523466102.db2.gz UCQPHBUBLYNCKA-HZHRSRAPSA-N 0 0 489.553 4.613 50 30 JJEARN COc1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3OCC#N)C(=O)N2C)cc1 ZINC000002175415 523466240 /nfs/dbraw/zinc/46/62/40/523466240.db2.gz HERNWESILPKUCC-TXFBGOCOSA-N 0 0 458.337 4.594 50 30 JJEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3F)CC(=O)N2Cc2ccccc2)cc1 ZINC000012420328 523472036 /nfs/dbraw/zinc/47/20/36/523472036.db2.gz ADCCMSOXBKIPEG-YMVPSHTBSA-N 0 0 463.534 4.995 50 30 JJEARN COc1ccc(C(=O)N=C(Nc2ccc(C)cc2C)N2CCN(Cc3ccccc3F)CC2)cc1 ZINC000015729109 523546387 /nfs/dbraw/zinc/54/63/87/523546387.db2.gz VDCGEONAUWBYDY-UHFFFAOYSA-N 0 0 474.580 4.877 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000009233620 523561601 /nfs/dbraw/zinc/56/16/01/523561601.db2.gz ICACSRYACSATJD-JOCHJYFZSA-N 0 0 493.357 4.940 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc(O)c2)cc1 ZINC000001413532 523562093 /nfs/dbraw/zinc/56/20/93/523562093.db2.gz ZWOZHZJBBFHULO-VWLOTQADSA-N 0 0 468.509 4.703 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)cc1OC ZINC000009506823 523563119 /nfs/dbraw/zinc/56/31/19/523563119.db2.gz ZYZNZSNETYTUQE-QFIPXVFZSA-N 0 0 464.905 4.531 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Br)cc2)cc1OC ZINC000016737354 523565110 /nfs/dbraw/zinc/56/51/10/523565110.db2.gz PFUVHGKZKBZTLR-NRFANRHFSA-N 0 0 498.329 4.838 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009272220 523566848 /nfs/dbraw/zinc/56/68/48/523566848.db2.gz PQGLRAJRONZOTN-XMMPIXPASA-N 0 0 475.497 4.504 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cc(OC)cc(OC)c2)c1C ZINC000032972056 523636299 /nfs/dbraw/zinc/63/62/99/523636299.db2.gz XFROIXYZZCEIFD-UHFFFAOYSA-N 0 0 463.582 4.552 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2cc(OC)cc(OC)c2)c1C ZINC000032971784 523637700 /nfs/dbraw/zinc/63/77/00/523637700.db2.gz YMNSFSRUSIHRNA-UHFFFAOYSA-N 0 0 463.582 4.552 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc(F)c(Cl)c2)c1C ZINC000032971604 523638957 /nfs/dbraw/zinc/63/89/57/523638957.db2.gz LDBFYINSZUDIPJ-UHFFFAOYSA-N 0 0 470.980 4.776 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(F)cc1 ZINC000020569633 523662495 /nfs/dbraw/zinc/66/24/95/523662495.db2.gz MUWPSNOHIWEFDT-GNOCETLISA-N 0 0 469.553 4.705 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(OC)c1 ZINC000020569640 523667243 /nfs/dbraw/zinc/66/72/43/523667243.db2.gz CGFOBBSKFYKKAR-LZGLPUDESA-N 0 0 481.589 4.574 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1coc2ccc(Cl)cc2c1=O ZINC000012385075 523669467 /nfs/dbraw/zinc/66/94/67/523669467.db2.gz NCEFKNDXPJLFPE-UOCGYEETSA-N 0 0 464.905 4.677 50 30 JJEARN CN(/N=C/c1cc(Br)cs1)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl ZINC000020615634 523770220 /nfs/dbraw/zinc/77/02/20/523770220.db2.gz KWVQYPOEPMSIPJ-AERZKKPOSA-N 0 0 476.158 4.973 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc(Br)cc1 ZINC000009370739 523791106 /nfs/dbraw/zinc/79/11/06/523791106.db2.gz VOQNTHQRCAIOLS-NRFANRHFSA-N 0 0 488.378 4.769 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccccc1 ZINC000009019855 523794402 /nfs/dbraw/zinc/79/44/02/523794402.db2.gz YAFBJKBLPSXDDE-RUZDIDTESA-N 0 0 457.526 4.799 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccs1 ZINC000009380615 523794923 /nfs/dbraw/zinc/79/49/23/523794923.db2.gz ZOAUSMRLCANLOB-HSZRJFAPSA-N 0 0 463.555 4.860 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 ZINC000009373709 523795656 /nfs/dbraw/zinc/79/56/56/523795656.db2.gz KADOFUSYCBKCEM-CJAUYULYSA-N 0 0 479.573 4.660 50 30 JJEARN COc1ccc(C)cc1NC(=O)COc1ccc2c(c1)O/C(=C/c1cccc(OC)c1OC)C2=O ZINC000011866339 523825774 /nfs/dbraw/zinc/82/57/74/523825774.db2.gz CMQCWIUQHXWWDD-ZMOGYAJESA-N 0 0 475.497 4.655 50 30 JJEARN COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1 ZINC000008952274 523945304 /nfs/dbraw/zinc/94/53/04/523945304.db2.gz WKTKYWLCLJOWNZ-WNMDNWPKSA-N 0 0 459.571 4.898 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002926172 523969225 /nfs/dbraw/zinc/96/92/25/523969225.db2.gz PUFHFVMMTHPKAQ-HOYKHHGWSA-N 0 0 496.947 4.799 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000003640067 523969331 /nfs/dbraw/zinc/96/93/31/523969331.db2.gz YEKKTEVJEIBCAV-SSOJOUAXSA-N 0 0 497.975 4.605 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000015276831 523969446 /nfs/dbraw/zinc/96/94/46/523969446.db2.gz DUXBUVLTCXRQTF-GAJHUEQPSA-N 0 0 482.558 4.516 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(C)o1 ZINC000009805137 523969667 /nfs/dbraw/zinc/96/96/67/523969667.db2.gz RJYGVXXKPGUNPU-VOIUYBSRSA-N 0 0 455.938 4.793 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000002758754 523969705 /nfs/dbraw/zinc/96/97/05/523969705.db2.gz QUAJNIPFRKGSPX-IQGLISFBSA-N 0 0 481.976 4.900 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(C)cc1 ZINC000004068002 523969839 /nfs/dbraw/zinc/96/98/39/523969839.db2.gz SVVFUVLLYKPOAI-RLWLMLJZSA-N 0 0 461.558 4.555 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002926175 523969851 /nfs/dbraw/zinc/96/98/51/523969851.db2.gz PUFHFVMMTHPKAQ-KOSHJBKYSA-N 0 0 496.947 4.799 50 30 JJEARN CCc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000004067917 524033460 /nfs/dbraw/zinc/03/34/60/524033460.db2.gz NHMRCGDJGXOZOQ-AJTFRIOCSA-N 0 0 475.585 4.809 50 30 JJEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2ccc(I)cc2)n1 ZINC000008965119 524200745 /nfs/dbraw/zinc/20/07/45/524200745.db2.gz PKVTYGHLWFBQLZ-UHFFFAOYSA-N 0 0 477.249 4.616 50 30 JJEARN Cc1cccc(C)c1-n1nnnc1SCCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009748330 524244553 /nfs/dbraw/zinc/24/45/53/524244553.db2.gz DWISDZQEJCRJRQ-UHFFFAOYSA-N 0 0 452.609 4.602 50 30 JJEARN COc1ccccc1NC(=NC(=O)c1cccc(C)c1)N1CCN(Cc2ccccc2F)CC1 ZINC000015729062 524531879 /nfs/dbraw/zinc/53/18/79/524531879.db2.gz WMMJTJGQKBLTOX-UHFFFAOYSA-N 0 0 460.553 4.569 50 30 JJEARN Cc1cc(C)nc(NC(=NC(=O)c2ccc(F)cc2)NCCc2c[nH]c3ccc(Cl)cc23)n1 ZINC000014671543 524578364 /nfs/dbraw/zinc/57/83/64/524578364.db2.gz JYUQXNDNMSAFKY-UHFFFAOYSA-N 0 0 464.932 4.808 50 30 JJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1OC ZINC000000676305 524585802 /nfs/dbraw/zinc/58/58/02/524585802.db2.gz RDUFHCMHXBZVQW-DEOSSOPVSA-N 0 0 476.573 4.955 50 30 JJEARN COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)cc1 ZINC000004231401 524663898 /nfs/dbraw/zinc/66/38/98/524663898.db2.gz ZKGUCNOZGHOFLP-ZVHZXABRSA-N 0 0 484.375 4.997 50 30 JJEARN Cc1cccc(NC(=S)N/N=C2/c3cc(Br)ccc3N(Cc3ccccc3)C2=O)c1 ZINC000003044177 524666656 /nfs/dbraw/zinc/66/66/56/524666656.db2.gz OIJGZNCSBHPBTG-QLYXXIJNSA-N 0 0 479.403 4.995 50 30 JJEARN COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3(C#N)CCCC3)ccc2N2CCCCC2)cc1 ZINC000009352300 524688990 /nfs/dbraw/zinc/68/89/90/524688990.db2.gz RQJPQUABRQOWOM-UHFFFAOYSA-N 0 0 482.606 4.509 50 30 JJEARN Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2NCCCN2CCOCC2)cc1 ZINC000020477265 524690780 /nfs/dbraw/zinc/69/07/80/524690780.db2.gz BGLAKGZUOQXVDX-UHFFFAOYSA-N 0 0 453.590 4.701 50 30 JJEARN C[C@H](Cc1ccc2c(c1)OCO2)[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccn3)nn21 ZINC000018198686 524706183 /nfs/dbraw/zinc/70/61/83/524706183.db2.gz HKDKLUQJVBRRNO-CMJOXMDJSA-N 0 0 475.574 4.547 50 30 JJEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000009242470 524747589 /nfs/dbraw/zinc/74/75/89/524747589.db2.gz RBXJAZGWLLMODC-XMMPIXPASA-N 0 0 458.514 4.656 50 30 JJEARN COc1ccccc1[C@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 ZINC000001078307 524802353 /nfs/dbraw/zinc/80/23/53/524802353.db2.gz LOQPHBQEVJNSSF-QYBDOPJKSA-N 0 0 469.541 4.992 50 30 JJEARN Cc1ccc(N(CCC#N)C(=O)COc2ccc(Br)cc2Br)cc1 ZINC000011035502 524896272 /nfs/dbraw/zinc/89/62/72/524896272.db2.gz OUXIQFFCLDRGNB-UHFFFAOYSA-N 0 0 452.146 4.846 50 30 JJEARN Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)c(Br)c1 ZINC000000844720 524927007 /nfs/dbraw/zinc/92/70/07/524927007.db2.gz OSWAOUFHJSHFRE-ZQFKLAOWSA-N 0 0 472.338 4.507 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 ZINC000009425203 524976260 /nfs/dbraw/zinc/97/62/60/524976260.db2.gz UGTUNAMVVAXXPI-GKVSMKOHSA-N 0 0 484.508 4.739 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009359775 524977778 /nfs/dbraw/zinc/97/77/78/524977778.db2.gz XSTVRGWUVNVOOX-NPMXOYFQSA-N 0 0 460.917 4.837 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009312209 524977952 /nfs/dbraw/zinc/97/79/52/524977952.db2.gz ZXROLLMNOPGWIP-HJPURHCSSA-N 0 0 477.948 4.529 50 30 JJEARN Cc1ccccc1-n1c(SCC(=O)N(C)C2(C#N)CCC(C)CC2)nc2ccccc2c1=O ZINC000009544886 525024659 /nfs/dbraw/zinc/02/46/59/525024659.db2.gz FPAQIJZIZIMCBO-UHFFFAOYSA-N 0 0 460.603 4.717 50 30 JJEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2Br)C3=O)cc1 ZINC000009485624 525091564 /nfs/dbraw/zinc/09/15/64/525091564.db2.gz OHBBMEBVIGZNMP-MTJSOVHGSA-N 0 0 487.327 4.842 50 30 JJEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\C=C\c2ccccc2OC)C3=O)cc1 ZINC000009485378 525091940 /nfs/dbraw/zinc/09/19/40/525091940.db2.gz BSIJXGYJAZDUNQ-JLAGCLJESA-N 0 0 464.495 4.644 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002775448 525218766 /nfs/dbraw/zinc/21/87/66/525218766.db2.gz RPJVSTWIFCKNBY-AREMUKBSSA-N 0 0 491.584 4.930 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000009375141 525222435 /nfs/dbraw/zinc/22/24/35/525222435.db2.gz QKECUFQLTFHGGC-DNOBIOAJSA-N 0 0 499.563 4.848 50 30 biogenic JJEARN COc1ccc([C@@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@](C)(O)[C@H]2C(C)=O)cc1 ZINC000015188542 525225355 /nfs/dbraw/zinc/22/53/55/525225355.db2.gz FFFRFJNTNOZHDD-SGNDLWITSA-N 0 0 472.379 4.856 50 30 JJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4C)nn32)cc1OC ZINC000009856555 525226640 /nfs/dbraw/zinc/22/66/40/525226640.db2.gz HJOBTJWVZBWPQS-HSZRJFAPSA-N 0 0 462.575 4.918 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001081997 525231271 /nfs/dbraw/zinc/23/12/71/525231271.db2.gz XRKOLPJDJALRTG-DFBJGRDBSA-N 0 0 476.529 4.917 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)c(OC)c2OC)cc1 ZINC000009420312 525235212 /nfs/dbraw/zinc/23/52/12/525235212.db2.gz IVRYPUUHOLKLKJ-HJPURHCSSA-N 0 0 476.529 4.976 50 30 JJEARN COc1ccc([C@H](C#N)N2CCN(C(=O)CSc3c(Cl)cccc3Cl)CC2)cc1 ZINC000012926922 525284859 /nfs/dbraw/zinc/28/48/59/525284859.db2.gz LOGACLJQZIIPEE-IBGZPJMESA-N 0 0 450.391 4.503 50 30 JJEARN Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)o1 ZINC000033011638 525315261 /nfs/dbraw/zinc/31/52/61/525315261.db2.gz WGDOZDKVQWDRAT-UHFFFAOYSA-N 0 0 486.503 4.795 50 30 JJEARN Cc1ccc(Nc2nc(N=NCc3ccccc3C(F)(F)F)nc(N3CCOCC3)n2)cc1Cl ZINC000012462330 525326193 /nfs/dbraw/zinc/32/61/93/525326193.db2.gz JCTUPKHVEQLQCI-UVHMKAGCSA-N 0 0 491.905 4.878 50 30 JJEARN C[C@@H](NC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)c1ccccc1 ZINC000015339846 525343268 /nfs/dbraw/zinc/34/32/68/525343268.db2.gz WRRPMELYKJVYGT-MRXNPFEDSA-N 0 0 454.555 4.504 50 30 JJEARN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1ccccn1 ZINC000008918625 525351122 /nfs/dbraw/zinc/35/11/22/525351122.db2.gz NSEAYFHZZQUXNV-LMXVXWCUSA-N 0 0 478.633 4.922 50 30 biogenic JJEARN Cc1cc(OCC(=O)ONC(=N)Cc2ccc(Cl)cc2Cl)cc(C)c1Br ZINC000016193335 525367039 /nfs/dbraw/zinc/36/70/39/525367039.db2.gz IUDLSYISOFVIDR-UHFFFAOYSA-N 0 0 460.155 4.810 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009243372 525389587 /nfs/dbraw/zinc/38/95/87/525389587.db2.gz BBKUZDGSRUPTFI-DEOSSOPVSA-N 0 0 470.481 4.936 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009354264 525390630 /nfs/dbraw/zinc/39/06/30/525390630.db2.gz UBXJAXKGFXRWLQ-GKVSMKOHSA-N 0 0 455.510 4.797 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009453835 525518769 /nfs/dbraw/zinc/51/87/69/525518769.db2.gz VICSGAPIDZGUFU-WINIVTDRSA-N 0 0 482.580 4.897 50 30 JJEARN COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccc(Cl)c3)c3nc4ccccc4nc32)c1 ZINC000002377835 525774412 /nfs/dbraw/zinc/77/44/12/525774412.db2.gz CSEFSESCNHGCQP-MZJWZYIUSA-N 0 0 491.960 4.544 50 30 JJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009424307 525791278 /nfs/dbraw/zinc/79/12/78/525791278.db2.gz MNWLMEHHJYFGNX-RUZDIDTESA-N 0 0 455.510 4.587 50 30 JJEARN COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(C3CCCCCC3)C3=C2C(=O)CC(C)(C)C3)c1 ZINC000002401980 525826729 /nfs/dbraw/zinc/82/67/29/525826729.db2.gz KUOWGQIMSKUEKY-RUZDIDTESA-N 0 0 492.538 4.934 50 30 JJEARN COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2OC)C3=O)c1 ZINC000011869649 525839813 /nfs/dbraw/zinc/83/98/13/525839813.db2.gz ZGVUIVUHZKFSKH-XKZIYDEJSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N32)c1 ZINC000012371523 525840437 /nfs/dbraw/zinc/84/04/37/525840437.db2.gz CLMCMPHMONETGC-RBOWJBJUSA-N 0 0 483.955 4.595 50 30 JJEARN COc1cccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CCN(c3ccccc3Cl)CC2)c1 ZINC000021046640 525846530 /nfs/dbraw/zinc/84/65/30/525846530.db2.gz ZPMSPGIJUKWAFD-UHFFFAOYSA-N 0 0 478.980 4.837 50 30 JJEARN Cc1ccsc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn21 ZINC000009236324 525872560 /nfs/dbraw/zinc/87/25/60/525872560.db2.gz ADRNINSUXPGYTK-SFHVURJKSA-N 0 0 453.549 4.871 50 30 JJEARN Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3ccccc3c2=O)cc1 ZINC000010442449 525897240 /nfs/dbraw/zinc/89/72/40/525897240.db2.gz NCBYUBHXYGBTLG-UHFFFAOYSA-N 0 0 454.555 4.733 50 30 JJEARN Cc1ccc(-n2c(S[C@H](C)C(=O)NC3(C#N)CCCCC3)nc3ccccc3c2=O)c(C)c1 ZINC000010211426 525903423 /nfs/dbraw/zinc/90/34/23/525903423.db2.gz XOQCDCINWIIMLC-LJQANCHMSA-N 0 0 460.603 4.826 50 30 JJEARN C[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)NC1(C#N)CCCCC1 ZINC000009176192 526001991 /nfs/dbraw/zinc/00/19/91/526001991.db2.gz JFZLIZJSJKDNDN-MRXNPFEDSA-N 0 0 466.994 4.862 50 30 JJEARN C[C@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)NC1(C#N)CCCCC1 ZINC000009176188 526003552 /nfs/dbraw/zinc/00/35/52/526003552.db2.gz JFZLIZJSJKDNDN-INIZCTEOSA-N 0 0 466.994 4.862 50 30 JJEARN CSc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000001112809 526078276 /nfs/dbraw/zinc/07/82/76/526078276.db2.gz MCTLOROYCVEPBR-IBGZPJMESA-N 0 0 451.573 4.655 50 30 JJEARN Cc1cc(=O)oc2cc(OCC(N=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc3)ccc12 ZINC000015938337 526149045 /nfs/dbraw/zinc/14/90/45/526149045.db2.gz PWPIUHSIFMHIJW-YYADALCUSA-N 0 0 474.429 4.813 50 30 JJEARN COc1cccc(NC(=O)[C@H](OC(=O)/C=C\c2ccc(OCC#N)c(OC)c2)c2ccccc2)c1 ZINC000033827426 526199408 /nfs/dbraw/zinc/19/94/08/526199408.db2.gz JAZRMGCPBJMNDP-OYLZNMFWSA-N 0 0 472.497 4.543 50 30 JJEARN Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)c2c1 ZINC000012774802 526242267 /nfs/dbraw/zinc/24/22/67/526242267.db2.gz QOLBAMOVCPMHIC-UHFFFAOYSA-N 0 0 484.581 4.933 50 30 JJEARN O=C(Oc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1)c1ccc(Br)cc1 ZINC000004282454 526439144 /nfs/dbraw/zinc/43/91/44/526439144.db2.gz QSFCDXCVRVOQOB-OEAKJJBVSA-N 0 0 460.397 4.799 50 30 JJEARN 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CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000000995794 553897558 /nfs/dbraw/zinc/89/75/58/553897558.db2.gz MDDSUEKLFWZIBJ-BXKMTCNYSA-N 0 0 465.933 4.993 50 30 JJEARN CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OCC ZINC000000999000 553898204 /nfs/dbraw/zinc/89/82/04/553898204.db2.gz LGONKXUTHXXDKD-FQEVSTJZSA-N 0 0 459.340 4.601 50 30 JJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(Br)c1 ZINC000001010088 553899549 /nfs/dbraw/zinc/89/95/49/553899549.db2.gz RETSREZOZMDDQQ-OXJNMPFZSA-N 0 0 468.347 4.697 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1c[nH]nc1-c1ccc(F)cc1 ZINC000001032761 553901106 /nfs/dbraw/zinc/90/11/06/553901106.db2.gz HTYYVROYIOLBPS-OSPHWJPCSA-N 0 0 475.495 4.890 50 30 JJEARN C#CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)C1=O ZINC000001050678 553901316 /nfs/dbraw/zinc/90/13/16/553901316.db2.gz XPMUXUYCCLZTNT-VWLOTQADSA-N 0 0 460.327 4.557 50 30 JJEARN C#CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)C1=O ZINC000001050680 553901819 /nfs/dbraw/zinc/90/18/19/553901819.db2.gz XPMUXUYCCLZTNT-RUZDIDTESA-N 0 0 460.327 4.557 50 30 JJEARN O=C(CSc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1)N1CCOCC1 ZINC000001057429 553901840 /nfs/dbraw/zinc/90/18/40/553901840.db2.gz DTUJOSWNZNVROD-WSDLNYQXSA-N 0 0 476.421 4.760 50 30 JJEARN C=CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)c1ccc(OC)cc1 ZINC000001066427 553903613 /nfs/dbraw/zinc/90/36/13/553903613.db2.gz IOMQGYKFSVGZHV-UHFFFAOYSA-N 0 0 490.507 4.648 50 30 JJEARN COC(=O)c1ccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000001069601 553903978 /nfs/dbraw/zinc/90/39/78/553903978.db2.gz JNRXLZPSPKIVDT-NIYFSFCBSA-N 0 0 456.498 4.987 50 30 JJEARN CCOC(=O)[C@@H]1C(=O)C=C(Nc2sc3c(c2C#N)CCCC3)C[C@H]1c1cccc(OC)c1 ZINC000001080034 553905096 /nfs/dbraw/zinc/90/50/96/553905096.db2.gz IYXTTZOYQDXORX-CVDCTZTESA-N 0 0 450.560 4.739 50 30 JJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(CC)s1 ZINC000001084996 553905928 /nfs/dbraw/zinc/90/59/28/553905928.db2.gz WBYKTIZFKAAZGF-MRXNPFEDSA-N 0 0 454.386 4.563 50 30 JJEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccnc3)oc21 ZINC000001110331 553909154 /nfs/dbraw/zinc/90/91/54/553909154.db2.gz TXYXLFHHWMAAET-QHCPKHFHSA-N 0 0 454.482 4.657 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 ZINC000001121154 553911482 /nfs/dbraw/zinc/91/14/82/553911482.db2.gz ATKROTQXICPIEV-LJQANCHMSA-N 0 0 483.274 4.729 50 30 JJEARN COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Br)c1O ZINC000001126609 553913222 /nfs/dbraw/zinc/91/32/22/553913222.db2.gz TTZHCRXNPUQLBH-NRFANRHFSA-N 0 0 495.398 4.976 50 30 JJEARN C=CCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000001136981 553915143 /nfs/dbraw/zinc/91/51/43/553915143.db2.gz TVFQRRXSQXGROB-UHFFFAOYSA-N 0 0 451.552 4.895 50 30 JJEARN COC(=O)COc1ccc(Cl)cc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1 ZINC000001145984 553915897 /nfs/dbraw/zinc/91/58/97/553915897.db2.gz DDTRGXMBYVIAAF-XMMPIXPASA-N 0 0 492.984 4.705 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccccc2)cc1C ZINC000001167615 553921064 /nfs/dbraw/zinc/92/10/64/553921064.db2.gz QZXKQOAXOMOSRW-FQEVSTJZSA-N 0 0 492.553 4.728 50 30 JJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(Br)c2)c1 ZINC000001176699 553926708 /nfs/dbraw/zinc/92/67/08/553926708.db2.gz LBTJBSYPHMOKDG-NRFANRHFSA-N 0 0 452.352 4.759 50 30 JJEARN C=C(C)COc1c(I)cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc1OC ZINC000001193600 553931027 /nfs/dbraw/zinc/93/10/27/553931027.db2.gz CVCCXINSOBXCMT-RQZCQDPDSA-N 0 0 493.272 4.738 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Br)c1 ZINC000001201479 553931451 /nfs/dbraw/zinc/93/14/51/553931451.db2.gz INUUMZCIZLRCSL-SBUREZEXSA-N 0 0 482.374 4.992 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1Br ZINC000001202201 553931870 /nfs/dbraw/zinc/93/18/70/553931870.db2.gz QLSWEQYHXPYDSJ-ZHRRBRCNSA-N 0 0 452.348 4.984 50 30 JJEARN O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000001209050 553932942 /nfs/dbraw/zinc/93/29/42/553932942.db2.gz KGKKKPDPAPJUJE-FQEVSTJZSA-N 0 0 457.467 4.987 50 30 JJEARN COc1ccc(N2C(=O)C[C@H](SC(=NCc3ccccc3)Nc3ccc(F)cc3)C2=O)cc1 ZINC000001220846 553934254 /nfs/dbraw/zinc/93/42/54/553934254.db2.gz RMRWUTSHZCZXJD-QFIPXVFZSA-N 0 0 463.534 4.677 50 30 JJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)cc1OC ZINC000001413278 553967162 /nfs/dbraw/zinc/96/71/62/553967162.db2.gz SFJXTYMMXXJBMM-RUZDIDTESA-N 0 0 475.516 4.972 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000001413253 553967164 /nfs/dbraw/zinc/96/71/64/553967164.db2.gz NQDCUEZDKVUZQG-UZLBHIALSA-N 0 0 462.329 4.759 50 30 JJEARN CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000001436465 553971729 /nfs/dbraw/zinc/97/17/29/553971729.db2.gz XVBAPHSVOPUAJL-HSZRJFAPSA-N 0 0 476.573 4.684 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000001456156 553974443 /nfs/dbraw/zinc/97/44/43/553974443.db2.gz GMKQRRPEWIXIEP-IQGLISFBSA-N 0 0 477.557 4.637 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(F)cc1 ZINC000001460858 553975287 /nfs/dbraw/zinc/97/52/87/553975287.db2.gz MUWPSNOHIWEFDT-XFEVJDRUSA-N 0 0 469.553 4.705 50 30 JJEARN COc1ccc(C2=C(Br)C(=O)C(c3ccc(OC)cc3)=C(Br)C2=O)cc1 ZINC000001610684 553980529 /nfs/dbraw/zinc/98/05/29/553980529.db2.gz ZEJKRTFDZAJERK-UHFFFAOYSA-N 0 0 478.136 4.768 50 30 JJEARN Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1O ZINC000001829030 553993315 /nfs/dbraw/zinc/99/33/15/553993315.db2.gz LZCRLXWWPKPAEJ-DHRITJCHSA-N 0 0 464.319 4.634 50 30 JJEARN Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc32)c1 ZINC000001870344 553999862 /nfs/dbraw/zinc/99/98/62/553999862.db2.gz LJZAWWKMSHSYFG-CCVNUDIWSA-N 0 0 450.502 4.624 50 30 JJEARN CCOC(=O)[C@@](NC(=O)c1c(F)cccc1F)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000002050588 554010745 /nfs/dbraw/zinc/01/07/45/554010745.db2.gz PNEMSQUSXOAYCU-KRWDZBQOSA-N 0 0 470.316 4.647 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1 ZINC000002072103 554022439 /nfs/dbraw/zinc/02/24/39/554022439.db2.gz PTYODWNAJUICSJ-SIBVEZHUSA-N 0 0 477.557 4.724 50 30 JJEARN COc1ccc(Cl)c2c3nnc(SCC(=O)Nc4sc5c(c4C#N)CCCC5)nc3[nH]c21 ZINC000002074360 554024021 /nfs/dbraw/zinc/02/40/21/554024021.db2.gz WMYPVCCAPLYQFC-UHFFFAOYSA-N 0 0 484.994 4.711 50 30 JJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)c(OC)c1 ZINC000002103737 554044590 /nfs/dbraw/zinc/04/45/90/554044590.db2.gz WQSSGEZXXZSMBA-MYKKPKGFSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)cc1OC ZINC000002106227 554046374 /nfs/dbraw/zinc/04/63/74/554046374.db2.gz PICUSALGGJHSLS-JJFYIABZSA-N 0 0 492.480 4.565 50 30 biogenic JJEARN Cc1ccc(S(=O)(=O)Oc2cccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)c2)cc1 ZINC000002168816 554076125 /nfs/dbraw/zinc/07/61/25/554076125.db2.gz LWKINYUQUFYQLO-UHFFFAOYSA-N 0 0 477.582 4.806 50 30 JJEARN CCOC(=O)N[C@@](Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)(C(=O)OCC)C(F)(F)F ZINC000002191892 554087149 /nfs/dbraw/zinc/08/71/49/554087149.db2.gz KXSJPHPYRJZJFJ-YUNKPMOVSA-N 0 0 475.533 4.750 50 30 JJEARN C=C(C)CSc1nc2ccc(I)cc2c(=O)n1-c1ccc(OC)cc1 ZINC000002216147 554097863 /nfs/dbraw/zinc/09/78/63/554097863.db2.gz KPBXAAJMRPPRBC-UHFFFAOYSA-N 0 0 464.328 4.667 50 30 JJEARN C=CCSc1nnc2n1-c1nnc(SCC=C)n1-c1sc3c(c1-2)C[C@@H](C(C)C)OC3 ZINC000002232047 554105899 /nfs/dbraw/zinc/10/58/99/554105899.db2.gz VORMQHWLWSPBHF-ZDUSSCGKSA-N 0 0 458.638 4.543 50 30 JJEARN COc1ccc([C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000002240230 554109425 /nfs/dbraw/zinc/10/94/25/554109425.db2.gz BZMRVPKEYHATHJ-QHCPKHFHSA-N 0 0 453.521 4.760 50 30 JJEARN CC(C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000002262891 554123013 /nfs/dbraw/zinc/12/30/13/554123013.db2.gz YTMFRIGEFHAVJY-HXUWFJFHSA-N 0 0 497.521 4.782 50 30 JJEARN CN1CCc2c(sc(/N=C/c3cc(I)ccc3O)c2C(=O)OC(C)(C)C)C1 ZINC000002293665 554136826 /nfs/dbraw/zinc/13/68/26/554136826.db2.gz SHABMJKYKATVBU-LSHDLFTRSA-N 0 0 498.386 4.752 50 30 JJEARN Cc1ccc(NC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)cc1C ZINC000002320464 554147311 /nfs/dbraw/zinc/14/73/11/554147311.db2.gz MSPIXVCUKHJRFX-XMMPIXPASA-N 0 0 494.574 4.958 50 30 JJEARN CC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000002321202 554147597 /nfs/dbraw/zinc/14/75/97/554147597.db2.gz AYXDYSHKRLQVQM-SWSMGLCXSA-N 0 0 464.360 4.841 50 30 JJEARN O=c1sc(/C=N/N=C/c2sc(=O)n(-c3ccccc3)c2Cl)c(Cl)n1-c1ccccc1 ZINC000002332037 554151710 /nfs/dbraw/zinc/15/17/10/554151710.db2.gz UAFONNQJZLDZIY-ASIDMNOUSA-N 0 0 475.382 4.871 50 30 JJEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1 ZINC000002345784 554158636 /nfs/dbraw/zinc/15/86/36/554158636.db2.gz ONXAMHHNXKYYJR-NRFANRHFSA-N 0 0 459.527 4.830 50 30 JJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(Br)cc1C ZINC000002347706 554159972 /nfs/dbraw/zinc/15/99/72/554159972.db2.gz YZQOQKYZPWXSEG-UHFFFAOYSA-N 0 0 463.426 4.918 50 30 JJEARN COc1cccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)c1OC ZINC000002349298 554160579 /nfs/dbraw/zinc/16/05/79/554160579.db2.gz MUQFASMRRLWYMT-KBVAKVRCSA-N 0 0 498.587 4.686 50 30 JJEARN CCOC(=O)C1=NN(c2ccc(OC)cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002372285 554171273 /nfs/dbraw/zinc/17/12/73/554171273.db2.gz ZTOOJRVITUDFSO-HSZRJFAPSA-N 0 0 469.588 4.810 50 30 JJEARN CN(C)c1ccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1 ZINC000002374341 554172776 /nfs/dbraw/zinc/17/27/76/554172776.db2.gz LMJZGKYDJAFLFM-FDAWAROLSA-N 0 0 481.604 4.735 50 30 JJEARN COc1ccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)cc(C)c3)c3nc4ccccc4nc32)cc1OC ZINC000002382588 554176088 /nfs/dbraw/zinc/17/60/88/554176088.db2.gz UNQABBLPFCOBFN-FJEPWZHXSA-N 0 0 494.555 4.935 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2c1ccc(F)cc1 ZINC000002389390 554179086 /nfs/dbraw/zinc/17/90/86/554179086.db2.gz HUYYZIQXTAYAQZ-QHCPKHFHSA-N 0 0 478.417 4.686 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccccc2Br)nc2sc(C)c(C)c2c1=O ZINC000002395031 554181922 /nfs/dbraw/zinc/18/19/22/554181922.db2.gz XHCAHVBIIKNVPQ-UHFFFAOYSA-N 0 0 464.410 4.754 50 30 JJEARN COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)cc1 ZINC000002401635 554186030 /nfs/dbraw/zinc/18/60/30/554186030.db2.gz AWACTGZUJJLTTL-OAQYLSRUSA-N 0 0 452.514 4.967 50 30 JJEARN COc1ccc([C@@H]2c3c4nc(-c5ccccc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002407886 554189849 /nfs/dbraw/zinc/18/98/49/554189849.db2.gz BUXXWKYNZFAQBV-QFIPXVFZSA-N 0 0 482.540 4.976 50 30 JJEARN Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1cccs1 ZINC000002417645 554196275 /nfs/dbraw/zinc/19/62/75/554196275.db2.gz XJLIKAGAXXSXSX-WYMPLXKRSA-N 0 0 467.963 4.597 50 30 JJEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)c1=O ZINC000002419827 554197521 /nfs/dbraw/zinc/19/75/21/554197521.db2.gz TUCSAVIFCWESDG-UHFFFAOYSA-N 0 0 455.518 4.983 50 30 JJEARN COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccc(OC)cc2)cc1 ZINC000002429570 554204291 /nfs/dbraw/zinc/20/42/91/554204291.db2.gz BSTLWDRTCPXOGT-JOCHJYFZSA-N 0 0 482.540 4.976 50 30 JJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Br)cc1 ZINC000002476880 554225526 /nfs/dbraw/zinc/22/55/26/554225526.db2.gz BAPIOQZYLJWRMB-UZLBHIALSA-N 0 0 468.347 4.697 50 30 JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1C ZINC000002480585 554225841 /nfs/dbraw/zinc/22/58/41/554225841.db2.gz NXZVBGLYTXCLMD-AREMUKBSSA-N 0 0 483.568 4.799 50 30 JJEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000002519935 554232242 /nfs/dbraw/zinc/23/22/42/554232242.db2.gz LZVFYWHNSXFFPM-ZMOGYAJESA-N 0 0 479.341 4.534 50 30 JJEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 ZINC000002529703 554232881 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VNHGGGFRWBATSR-UHFFFAOYSA-N 0 0 489.553 4.555 50 30 JJEARN C=CCN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000002660583 554274258 /nfs/dbraw/zinc/27/42/58/554274258.db2.gz FHOXTVJZHPYKIZ-UHFFFAOYSA-N 0 0 461.996 4.547 50 30 JJEARN N#Cc1c(N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000002678448 554280905 /nfs/dbraw/zinc/28/09/05/554280905.db2.gz HUIGASRORMGLJT-QGZVFWFLSA-N 0 0 473.769 4.945 50 30 JJEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC)c([N+](=O)[O-])c1)O2 ZINC000002704832 554295182 /nfs/dbraw/zinc/29/51/82/554295182.db2.gz HPKJVVPQJILWKO-OYKKKHCWSA-N 0 0 497.463 4.859 50 30 JJEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000002727173 554313039 /nfs/dbraw/zinc/31/30/39/554313039.db2.gz CGFIHHSTMNCYRO-AVRWGWEMSA-N 0 0 495.597 4.807 50 30 JJEARN COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002757329 554328736 /nfs/dbraw/zinc/32/87/36/554328736.db2.gz MYHZTKTYCISVBZ-VWLOTQADSA-N 0 0 461.558 4.921 50 30 JJEARN COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OC(C)C ZINC000002757208 554328780 /nfs/dbraw/zinc/32/87/80/554328780.db2.gz NCRCTPSTIOKAKA-FQEVSTJZSA-N 0 0 475.408 4.764 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000002758301 554329881 /nfs/dbraw/zinc/32/98/81/554329881.db2.gz JDCJIWUJHOJBOU-CLOONOSVSA-N 0 0 476.529 4.536 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cccs1 ZINC000002758790 554330205 /nfs/dbraw/zinc/33/02/05/554330205.db2.gz SWIJNQFWJWRKED-IQMFZBJNSA-N 0 0 457.979 4.953 50 30 JJEARN COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000002775443 554338803 /nfs/dbraw/zinc/33/88/03/554338803.db2.gz HGGZDLPBGXJZTB-SANMLTNESA-N 0 0 491.584 4.930 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000002776204 554339582 /nfs/dbraw/zinc/33/95/82/554339582.db2.gz IRCOOKZKVZAVDN-NSYGIPOTSA-N 0 0 495.959 4.620 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1 ZINC000002776374 554339781 /nfs/dbraw/zinc/33/97/81/554339781.db2.gz ZREDNNGYKQOHNP-FQEVSTJZSA-N 0 0 480.424 4.722 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OCc2ccccc2)c1 ZINC000002776466 554339811 /nfs/dbraw/zinc/33/98/11/554339811.db2.gz ZKMROPGILFYCIK-MHZLTWQESA-N 0 0 491.584 4.822 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000002784320 554343441 /nfs/dbraw/zinc/34/34/41/554343441.db2.gz ZJUMKUQALKMGDH-OAQYLSRUSA-N 0 0 489.634 4.613 50 30 JJEARN COc1ccc(OC)c([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000002784297 554343505 /nfs/dbraw/zinc/34/35/05/554343505.db2.gz ZSKUHFFNZVCOLK-SANMLTNESA-N 0 0 491.584 4.930 50 30 JJEARN Cc1cc(OCc2ccc(/C=N/c3cnn(C)c3C(=O)NCc3ccco3)o2)ccc1Cl ZINC000002798193 554351586 /nfs/dbraw/zinc/35/15/86/554351586.db2.gz ZGHFOQAGNARTMT-BRJLIKDPSA-N 0 0 452.898 4.828 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002806058 554356757 /nfs/dbraw/zinc/35/67/57/554356757.db2.gz UXJMVWSNCRUMAR-AOMKIAJQSA-N 0 0 452.532 4.971 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cccc(O)c1 ZINC000002812102 554360819 /nfs/dbraw/zinc/36/08/19/554360819.db2.gz LTDVGVXTZVIMAZ-MZNJEOGPSA-N 0 0 467.949 4.597 50 30 JJEARN CCOc1c(OC(C)=O)ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)c1[N+](=O)[O-] ZINC000002825234 554365941 /nfs/dbraw/zinc/36/59/41/554365941.db2.gz QUMKUKDDJUKFJD-WJDWOHSUSA-N 0 0 458.517 4.823 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002826418 554366360 /nfs/dbraw/zinc/36/63/60/554366360.db2.gz QUZWRYNAKDVDGZ-ZHRRBRCNSA-N 0 0 452.532 4.971 50 30 JJEARN CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C/c2ccc(C(=O)OC)cc2)C1=O ZINC000002826916 554366739 /nfs/dbraw/zinc/36/67/39/554366739.db2.gz PGJHASCUPJEITB-HMMYKYKNSA-N 0 0 493.581 4.632 50 30 JJEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc1nsc(-c2ccccc2)n1)CCCC3 ZINC000002832743 554368403 /nfs/dbraw/zinc/36/84/03/554368403.db2.gz LJAJLRHICMPFFS-UHFFFAOYSA-N 0 0 495.655 4.772 50 30 JJEARN COc1ccc(OCC#CCn2c(=O)c3ccccc3nc2-c2ccc(Br)cc2)cc1 ZINC000002838942 554371674 /nfs/dbraw/zinc/37/16/74/554371674.db2.gz TVUSEZAVSFZDQR-UHFFFAOYSA-N 0 0 475.342 4.917 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cc(Br)ccc1O ZINC000002851712 554380005 /nfs/dbraw/zinc/38/00/05/554380005.db2.gz VHPGGVIQMLUFKL-UHFFFAOYSA-N 0 0 499.312 4.747 50 30 JJEARN C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 ZINC000002860586 554387101 /nfs/dbraw/zinc/38/71/01/554387101.db2.gz UWOHNEBDQSBDCS-UHFFFAOYSA-N 0 0 479.631 4.989 50 30 JJEARN COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000002862554 554389266 /nfs/dbraw/zinc/38/92/66/554389266.db2.gz MDFCZYWAVWMCIE-SNVBAGLBSA-N 0 0 478.437 4.951 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000002866994 554392260 /nfs/dbraw/zinc/39/22/60/554392260.db2.gz HYHYGIOTYAWWDQ-OAHLLOKOSA-N 0 0 487.988 4.787 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)cc1 ZINC000002867983 554393270 /nfs/dbraw/zinc/39/32/70/554393270.db2.gz BGVJWEOLVHNTKM-UUOWRZLLSA-N 0 0 467.587 4.698 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1cccc(OC)c1 ZINC000002868479 554393894 /nfs/dbraw/zinc/39/38/94/554393894.db2.gz RTMLDSIPQAUSAB-IBVKSMDESA-N 0 0 460.574 4.686 50 30 JJEARN C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C ZINC000002884437 554405456 /nfs/dbraw/zinc/40/54/56/554405456.db2.gz FHUWSMRBEXPCEW-HXUWFJFHSA-N 0 0 451.552 4.792 50 30 JJEARN CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000003103239 554426068 /nfs/dbraw/zinc/42/60/68/554426068.db2.gz CZIWBOIKVIKWQS-QGZVFWFLSA-N 0 0 452.326 4.508 50 30 JJEARN N=c1c2sc3nc4ccccc4n3c2ncn1N=Cc1ccc(OCc2ccccc2)cc1 ZINC000004398305 554477232 /nfs/dbraw/zinc/47/72/32/554477232.db2.gz MLMMNEHQAGPPPM-UHFFFAOYSA-N 0 0 450.527 4.839 50 30 JJEARN CC(C)CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2 ZINC000004793682 554480752 /nfs/dbraw/zinc/48/07/52/554480752.db2.gz WQTIAIBJCMECAZ-INIZCTEOSA-N 0 0 460.397 4.845 50 30 JJEARN CCOc1cccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000006197099 554519226 /nfs/dbraw/zinc/51/92/26/554519226.db2.gz HWHMWEKYYJPSSM-AFMDSPMNSA-N 0 0 477.557 4.637 50 30 JJEARN Cc1ccccc1NC(=O)CSc1nnc(COc2ccc(C#N)cc2)n1-c1ccccc1 ZINC000006444075 554537975 /nfs/dbraw/zinc/53/79/75/554537975.db2.gz DDKNOYPTDYLBAD-UHFFFAOYSA-N 0 0 455.543 4.757 50 30 JJEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(O)cc1)c1ccc(Br)cc1 ZINC000006460631 554542456 /nfs/dbraw/zinc/54/24/56/554542456.db2.gz WBIUIDMUACWPPW-HXUWFJFHSA-N 0 0 450.288 4.938 50 30 JJEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(O)cc1)c1ccc(Br)cc1 ZINC000006460633 554542499 /nfs/dbraw/zinc/54/24/99/554542499.db2.gz WBIUIDMUACWPPW-FQEVSTJZSA-N 0 0 450.288 4.938 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc(OC)c(O)c(OC)c2)C1=O ZINC000006489633 554546154 /nfs/dbraw/zinc/54/61/54/554546154.db2.gz BTDGZQKCRUUKFV-BOPFTXTBSA-N 0 0 461.923 4.606 50 30 JJEARN C=CCc1ccc(OCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)c(OC)c1 ZINC000008407944 554577167 /nfs/dbraw/zinc/57/71/67/554577167.db2.gz HRRFXIYDQFULMJ-ITYLOYPMSA-N 0 0 484.577 4.652 50 30 JJEARN CCOC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(OC)cc2)c1C#N ZINC000008448631 554595801 /nfs/dbraw/zinc/59/58/01/554595801.db2.gz MDXRJNRKUPKVKJ-UHFFFAOYSA-N 0 0 452.557 4.972 50 30 JJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1OC ZINC000008451131 554597054 /nfs/dbraw/zinc/59/70/54/554597054.db2.gz MMEWMWJJQRCRQN-UHFFFAOYSA-N 0 0 476.583 4.790 50 30 JJEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000008739602 554641229 /nfs/dbraw/zinc/64/12/29/554641229.db2.gz JTYXQPPRETTWAU-XOFWUJAUSA-N 0 0 463.534 4.995 50 30 JJEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CC[NH+](C)C)o1 ZINC000008740591 554642612 /nfs/dbraw/zinc/64/26/12/554642612.db2.gz KMKVBBJTXNXKAV-VWLOTQADSA-N 0 0 474.557 4.615 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2)nc1C ZINC000008740818 554642914 /nfs/dbraw/zinc/64/29/14/554642914.db2.gz ZPCXTKWPKJHRSM-HXUWFJFHSA-N 0 0 492.553 4.728 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000008741016 554643254 /nfs/dbraw/zinc/64/32/54/554643254.db2.gz AXWFOEGJEISEGE-RUZDIDTESA-N 0 0 488.540 4.752 50 30 JJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008744262 554647497 /nfs/dbraw/zinc/64/74/97/554647497.db2.gz UCYASEUULOEOPI-RUZDIDTESA-N 0 0 470.525 4.755 50 30 JJEARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)cc2)C1 ZINC000008766564 554666915 /nfs/dbraw/zinc/66/69/15/554666915.db2.gz RYVHPCDNNUUDAU-IRXDYDNUSA-N 0 0 480.615 4.601 50 30 JJEARN C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(OC)c2)nc1C ZINC000008779369 554676774 /nfs/dbraw/zinc/67/67/74/554676774.db2.gz ISDWRDWIGJJFMD-HXUWFJFHSA-N 0 0 490.537 4.586 50 30 JJEARN COc1cc(C(=O)Oc2ccc3c(c2C)O/C(=C\c2ccc4c(c2)OCO4)C3=O)cc(OC)c1OC ZINC000008789849 554682721 /nfs/dbraw/zinc/68/27/21/554682721.db2.gz FIIHUXSLLCUURT-FBHDLOMBSA-N 0 0 490.464 4.585 50 30 biogenic JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000008817655 554700731 /nfs/dbraw/zinc/70/07/31/554700731.db2.gz WWJCPVMMONSPEZ-XMMPIXPASA-N 0 0 458.514 4.656 50 30 JJEARN CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)c(C#N)c1C ZINC000008829307 554719677 /nfs/dbraw/zinc/71/96/77/554719677.db2.gz NIAUUAXMPNTHHO-UHFFFAOYSA-N 0 0 496.401 4.928 50 30 JJEARN CCCCCNC(=O)c1c(N)n(/N=C/c2cccc(Br)c2)c2nc3ccccc3nc21 ZINC000008836181 554735906 /nfs/dbraw/zinc/73/59/06/554735906.db2.gz FCUHCSZRWJCJSK-MZJWZYIUSA-N 0 0 479.382 4.731 50 30 JJEARN C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1OCC ZINC000008845444 554742613 /nfs/dbraw/zinc/74/26/13/554742613.db2.gz LFSFELTYZMPTPM-SANMLTNESA-N 0 0 477.561 4.718 50 30 JJEARN CCc1ccc(-c2nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)n[nH]2)cc1 ZINC000008855996 554751874 /nfs/dbraw/zinc/75/18/74/554751874.db2.gz DHXSLPKHTXHYIZ-UHFFFAOYSA-N 0 0 460.563 4.696 50 30 JJEARN COc1ccc(Br)cc1CN=Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 ZINC000008872324 554768569 /nfs/dbraw/zinc/76/85/69/554768569.db2.gz USQBURVHFFHQIL-BUVRLJJBSA-N 0 0 482.386 4.823 50 30 JJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1 ZINC000008872448 554768825 /nfs/dbraw/zinc/76/88/25/554768825.db2.gz JQTRYAFZABJFBE-UHFFFAOYSA-N 0 0 481.599 4.628 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nnc1[C@H]1COc2ccccc2O1 ZINC000008896724 554786776 /nfs/dbraw/zinc/78/67/76/554786776.db2.gz RDPZQWZLUDDJDL-HSZRJFAPSA-N 0 0 491.617 4.698 50 30 JJEARN C[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1-c1ccc(F)cc1)N(C)C ZINC000008897079 554787320 /nfs/dbraw/zinc/78/73/20/554787320.db2.gz ZJJCAQXYMGZMKK-HUUCEWRRSA-N 0 0 498.653 4.818 50 30 JJEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(C)cc3)oc21 ZINC000008899019 554789803 /nfs/dbraw/zinc/78/98/03/554789803.db2.gz MGVPZJBKWVGBFZ-HSZRJFAPSA-N 0 0 454.482 4.923 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O ZINC000008915986 554810292 /nfs/dbraw/zinc/81/02/92/554810292.db2.gz AUQYHNDLQUJTSF-VOIUYBSRSA-N 0 0 497.975 4.988 50 30 JJEARN C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3CC)cc2)n1 ZINC000008917384 554812420 /nfs/dbraw/zinc/81/24/20/554812420.db2.gz LKURUHOGCBLGDV-MRXNPFEDSA-N 0 0 481.043 4.614 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)c1C#N ZINC000008945600 554833495 /nfs/dbraw/zinc/83/34/95/554833495.db2.gz VKHIJXHAUHUXST-PMACEKPBSA-N 0 0 477.634 4.583 50 30 JJEARN CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000008980296 554846618 /nfs/dbraw/zinc/84/66/18/554846618.db2.gz YLSBVNCYKJXOLW-QFIPXVFZSA-N 0 0 475.568 4.682 50 30 JJEARN COc1ccc(Br)cc1/C=C1\Oc2c(ccc3c2CN(Cc2ccncc2)CO3)C1=O ZINC000008990389 554852048 /nfs/dbraw/zinc/85/20/48/554852048.db2.gz IFRQXVSDCWCWLB-JJFYIABZSA-N 0 0 479.330 4.821 50 30 JJEARN N#Cc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1 ZINC000009028061 554867196 /nfs/dbraw/zinc/86/71/96/554867196.db2.gz UOANEAATDLXQMC-OEAKJJBVSA-N 0 0 485.590 4.977 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)nnc1-c1cccnc1 ZINC000009206610 554975973 /nfs/dbraw/zinc/97/59/73/554975973.db2.gz XOYRKUSSXQFSMC-UHFFFAOYSA-N 0 0 473.558 4.637 50 30 JJEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccc(Cl)cc3Cl)n1CC(C)C)c2=O ZINC000009222240 554991096 /nfs/dbraw/zinc/99/10/96/554991096.db2.gz LJIONSVGVNXODL-XHLNEMQHSA-N 0 0 480.355 4.533 50 30 JJEARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Br)c1O ZINC000009233606 555006637 /nfs/dbraw/zinc/00/66/37/555006637.db2.gz WBBKDXUSNUSGAV-RQZCQDPDSA-N 0 0 459.321 4.662 50 30 JJEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nc4ccccc4c(=O)[nH]3)sc2C1 ZINC000009234410 555007983 /nfs/dbraw/zinc/00/79/83/555007983.db2.gz KZFYDVKXMDJDTP-CYBMUJFWSA-N 0 0 452.605 4.738 50 30 JJEARN C=CCOc1c(Br)cc(/C=C2\NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OC ZINC000009295888 555072404 /nfs/dbraw/zinc/07/24/04/555072404.db2.gz QPUSODUFUXJGOC-PDGQHHTCSA-N 0 0 489.391 4.683 50 30 JJEARN CC[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1Cc1ccccc1)N(C)C ZINC000009375540 555136240 /nfs/dbraw/zinc/13/62/40/555136240.db2.gz IYMRHSYOOLRCOY-HXUWFJFHSA-N 0 0 494.690 4.882 50 30 JJEARN CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1C ZINC000009463995 555234925 /nfs/dbraw/zinc/23/49/25/555234925.db2.gz MLAKRIDXROFQSB-UHFFFAOYSA-N 0 0 470.529 4.832 50 30 JJEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)nnc1-c1cccs1 ZINC000009464301 555236112 /nfs/dbraw/zinc/23/61/12/555236112.db2.gz FGLSUTVMKOKFMY-UHFFFAOYSA-N 0 0 466.592 4.689 50 30 JJEARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc(C#N)cc3)n2CC(C)C)c1 ZINC000009478267 555260115 /nfs/dbraw/zinc/26/01/15/555260115.db2.gz AJAPQOWHXHNUBI-UHFFFAOYSA-N 0 0 483.663 4.796 50 30 JJEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1 ZINC000009544300 555335223 /nfs/dbraw/zinc/33/52/23/555335223.db2.gz DENVYYCXZIELBL-UHFFFAOYSA-N 0 0 483.937 4.676 50 30 JJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc3c(Cl)cc(Cl)cn13)CCCCC2 ZINC000009545640 555338791 /nfs/dbraw/zinc/33/87/91/555338791.db2.gz ZNTWZDRSDHFXNA-UHFFFAOYSA-N 0 0 452.392 4.969 50 30 JJEARN Cc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013142564 555341057 /nfs/dbraw/zinc/34/10/57/555341057.db2.gz QGMUJAJUHIUGKH-RHLNUJDMSA-N 0 0 459.553 4.599 50 30 JJEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000013148291 555348690 /nfs/dbraw/zinc/34/86/90/555348690.db2.gz BVZJTHVUZVIHDR-UHFFFAOYSA-N 0 0 490.516 4.727 50 30 JJEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)nnc1-c1ccncc1 ZINC000013163348 555360930 /nfs/dbraw/zinc/36/09/30/555360930.db2.gz QJMYZMAKNQQJMW-UHFFFAOYSA-N 0 0 489.580 4.568 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1-c1cccc(Cl)c1 ZINC000013330612 555376352 /nfs/dbraw/zinc/37/63/52/555376352.db2.gz FYUFRRPGJLINPU-UHFFFAOYSA-N 0 0 464.776 4.673 50 30 JJEARN C=CCn1c(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)nc2sc(C)c(C)c2c1=O ZINC000009666175 555378161 /nfs/dbraw/zinc/37/81/61/555378161.db2.gz ZJRRIFTYWANILG-UHFFFAOYSA-N 0 0 466.632 4.917 50 30 JJEARN N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCCC2)cc1 ZINC000009580676 555386523 /nfs/dbraw/zinc/38/65/23/555386523.db2.gz DYLFIWNWPNYAKH-UHFFFAOYSA-N 0 0 480.977 4.865 50 30 JJEARN Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000009670737 555388095 /nfs/dbraw/zinc/38/80/95/555388095.db2.gz AITKRHRYYHHFLE-CQSZACIVSA-N 0 0 479.558 4.724 50 30 JJEARN CC(C)(C)C(=O)N[C@@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl ZINC000013482487 555403566 /nfs/dbraw/zinc/40/35/66/555403566.db2.gz OTRUBPKKJPADQT-ZDUSSCGKSA-N 0 0 467.875 4.644 50 30 aggregator JJEARN CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000009713887 555441583 /nfs/dbraw/zinc/44/15/83/555441583.db2.gz NLHDSZNOBLDBAY-UHFFFAOYSA-N 0 0 476.989 4.944 50 30 JJEARN COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)cc2)cc1 ZINC000009714990 555446196 /nfs/dbraw/zinc/44/61/96/555446196.db2.gz DPDBJOUINSIACR-UHFFFAOYSA-N 0 0 490.566 4.743 50 30 JJEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2ccccc2n1CCc1ccccc1 ZINC000009615372 555452627 /nfs/dbraw/zinc/45/26/27/555452627.db2.gz ZPKAITPHWZZCFA-UHFFFAOYSA-N 0 0 457.515 4.790 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1C#N ZINC000009618474 555455321 /nfs/dbraw/zinc/45/53/21/555455321.db2.gz BMWFTYCTRPSSFQ-SFHVURJKSA-N 0 0 494.596 4.619 50 30 JJEARN Cc1cccc(C)c1-n1nnnc1S[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009727987 555462201 /nfs/dbraw/zinc/46/22/01/555462201.db2.gz FXLNGJTUNMQVOC-HNNXBMFYSA-N 0 0 452.609 4.601 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)c1C#N ZINC000009728931 555463166 /nfs/dbraw/zinc/46/31/66/555463166.db2.gz BUGFVJAWXRRUKC-FQEVSTJZSA-N 0 0 477.634 4.583 50 30 JJEARN Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N ZINC000009632688 555464034 /nfs/dbraw/zinc/46/40/34/555464034.db2.gz BAMGIXOSUGMLEM-UHFFFAOYSA-N 0 0 477.735 4.867 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013551092 555491770 /nfs/dbraw/zinc/49/17/70/555491770.db2.gz OITYAWKXVFSOJN-HSZRJFAPSA-N 0 0 482.533 4.553 50 30 JJEARN C[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1-c1ccc(F)cc1)N(C)C ZINC000009781566 555501946 /nfs/dbraw/zinc/50/19/46/555501946.db2.gz OSQJTJSYFRDCOK-HNNXBMFYSA-N 0 0 498.653 4.962 50 30 JJEARN COc1ccccc1-n1cnnc1S[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009788869 555505933 /nfs/dbraw/zinc/50/59/33/555505933.db2.gz FEXRUBNKKRHGIP-AWEZNQCLSA-N 0 0 453.593 4.597 50 30 JJEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)c(OC)c1OC ZINC000013568578 555506475 /nfs/dbraw/zinc/50/64/75/555506475.db2.gz RRSZKWGAXYZQKT-PXNSSMCTSA-N 0 0 465.546 4.504 50 30 JJEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)c(OC)c1OC ZINC000013568580 555506482 /nfs/dbraw/zinc/50/64/82/555506482.db2.gz RRSZKWGAXYZQKT-XLIONFOSSA-N 0 0 465.546 4.504 50 30 JJEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OC(C)C)cc(OC)c1OC ZINC000013568593 555506837 /nfs/dbraw/zinc/50/68/37/555506837.db2.gz RLBGIFRQQGSNRV-APWZRJJASA-N 0 0 465.546 4.504 50 30 JJEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)nnc1-c1ccco1 ZINC000009789158 555507271 /nfs/dbraw/zinc/50/72/71/555507271.db2.gz LAMSAQOMOZAKDD-UHFFFAOYSA-N 0 0 464.526 4.707 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000019847930 555509491 /nfs/dbraw/zinc/50/94/91/555509491.db2.gz WIKQDQCTOAGHNF-SYJLOODJSA-N 0 0 455.601 4.893 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc4c(c3)OCO4)C2)[C@H]1c1ccc(Br)cc1 ZINC000019848686 555510525 /nfs/dbraw/zinc/51/05/25/555510525.db2.gz GJFDKSYOZIHNKR-HJPURHCSSA-N 0 0 496.357 4.712 50 30 JJEARN N#Cc1c(N)nc(SCC(=O)Nc2cccc(Br)c2)c(C#N)c1-c1cccs1 ZINC000019852252 555511466 /nfs/dbraw/zinc/51/14/66/555511466.db2.gz QRECVOIJMVESMY-UHFFFAOYSA-N 0 0 470.377 4.629 50 30 JJEARN N#Cc1c(N)nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)c(C#N)c1-c1cccs1 ZINC000019852341 555511558 /nfs/dbraw/zinc/51/15/58/555511558.db2.gz IGACHSMGORYFEK-UHFFFAOYSA-N 0 0 459.478 4.885 50 30 JJEARN COc1ccc(C=CC(=O)c2ccc(N3C(=O)C[C@H](SC(=S)N4CCCCC4)C3=O)cc2)cc1 ZINC000013577144 555516864 /nfs/dbraw/zinc/51/68/64/555516864.db2.gz VDVDCUVJCWFCNI-HANTZDOSSA-N 0 0 494.638 4.727 50 30 JJEARN COc1ccc(Cl)cc1CN1CCN(c2c3c(c(C#N)c4nc5ccccc5n42)CCC3)CC1 ZINC000019857506 555518566 /nfs/dbraw/zinc/51/85/66/555518566.db2.gz QBTVTZDBGYRCLS-UHFFFAOYSA-N 0 0 471.992 4.832 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 ZINC000019898587 555534423 /nfs/dbraw/zinc/53/44/23/555534423.db2.gz NPLYUEVLWYUSJT-HXUWFJFHSA-N 0 0 474.319 4.998 50 30 JJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000019907211 555536072 /nfs/dbraw/zinc/53/60/72/555536072.db2.gz PKZBBTJKZWQENU-DEOSSOPVSA-N 0 0 460.530 4.667 50 30 JJEARN C=CCOc1ccccc1/C=C1/SC(=O)N(CN2CCN(c3cccc(Cl)c3)CC2)C1=O ZINC000019911732 555538051 /nfs/dbraw/zinc/53/80/51/555538051.db2.gz ZAKAWVFEFWKPDV-PXLXIMEGSA-N 0 0 469.994 4.721 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)c(OC)c2OC)cc1 ZINC000013653887 555554430 /nfs/dbraw/zinc/55/44/30/555554430.db2.gz IVRYPUUHOLKLKJ-QMHKHESXSA-N 0 0 476.529 4.976 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000013655496 555554879 /nfs/dbraw/zinc/55/48/79/555554879.db2.gz JUEZNBMTVYQEPS-NSYGIPOTSA-N 0 0 476.529 4.976 50 30 JJEARN CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(Cc2ccccc2)CC1 ZINC000019944131 555562247 /nfs/dbraw/zinc/56/22/47/555562247.db2.gz SIHVHUKZWPHURT-RUZDIDTESA-N 0 0 486.660 4.685 50 30 JJEARN COc1cc(/C=C2\Oc3c(ccc4c3CN(c3ccccc3F)CO4)C2=O)cc(OC)c1OC ZINC000013687400 555580566 /nfs/dbraw/zinc/58/05/66/555580566.db2.gz QLNDZCCMAVAASZ-FBHDLOMBSA-N 0 0 463.461 4.824 50 30 JJEARN COc1cccc(/C=C2\Oc3c(ccc4c3CN(Cc3cc(OC)c(OC)c(OC)c3)CO4)C2=O)c1 ZINC000013688168 555581430 /nfs/dbraw/zinc/58/14/30/555581430.db2.gz JBNUOIBTGAWRNJ-KSEXSDGBSA-N 0 0 489.524 4.689 50 30 JJEARN C=CCc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)cc(OC)c1OCCOc1ccccc1OC ZINC000020032465 555607343 /nfs/dbraw/zinc/60/73/43/555607343.db2.gz FJCIRHBPMDNCID-ZKWSLEOOSA-N 0 0 491.569 4.667 50 30 JJEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2cc(F)ccc2OC)CC1 ZINC000020057683 555620649 /nfs/dbraw/zinc/62/06/49/555620649.db2.gz BKMWLNJZIPNFSR-UHFFFAOYSA-N 0 0 457.553 4.700 50 30 JJEARN COc1cc(CN=Nc2nc(-c3ccc(I)cc3)cs2)ccc1O ZINC000020073612 555628043 /nfs/dbraw/zinc/62/80/43/555628043.db2.gz WSWDIOIWVPQWLG-DJKKODMXSA-N 0 0 451.289 4.575 50 30 JJEARN O=C1CCCC2=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3[C@H](c3ccccc3F)C12 ZINC000020092888 555631860 /nfs/dbraw/zinc/63/18/60/555631860.db2.gz ZRHDMZGBQCACJP-HXUWFJFHSA-N 0 0 451.483 4.640 50 30 JJEARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2O)cc1COc1c(F)c(F)c(F)c(F)c1F ZINC000013881947 555640237 /nfs/dbraw/zinc/64/02/37/555640237.db2.gz ASFSIROEHCNECR-NRFANRHFSA-N 0 0 466.362 4.925 50 30 JJEARN CCOc1cc(/C=N/c2sc3c(c2C#N)CCCC3)cc(I)c1O ZINC000013898475 555645134 /nfs/dbraw/zinc/64/51/34/555645134.db2.gz JKYIFRTZFBMKNI-UFFVCSGVSA-N 0 0 452.317 4.958 50 30 JJEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nncn2CCc2cccs2)c1C#N ZINC000010197908 555645366 /nfs/dbraw/zinc/64/53/66/555645366.db2.gz VRLRUMRXOOVRRO-UHFFFAOYSA-N 0 0 480.594 4.731 50 30 JJEARN CC(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020135165 555659683 /nfs/dbraw/zinc/65/96/83/555659683.db2.gz LYDIPOWJPDBUBB-SANMLTNESA-N 0 0 488.584 4.857 50 30 JJEARN COc1ccc2c(c1)c(CC(=O)ONC(=N)c1cccs1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000013961002 555665580 /nfs/dbraw/zinc/66/55/80/555665580.db2.gz XDWHALSKTNQHGU-UHFFFAOYSA-N 0 0 481.961 4.768 50 30 JJEARN N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F ZINC000010317037 555682884 /nfs/dbraw/zinc/68/28/84/555682884.db2.gz HEUBYEOCMLFHHR-UHFFFAOYSA-N 0 0 453.499 4.876 50 30 JJEARN CCCN(CCC)S(=O)(=O)c1ccc2[nH]cc(/C=N/NC(=S)Nc3ccc(C)cc3)c2c1 ZINC000020183277 555690229 /nfs/dbraw/zinc/69/02/29/555690229.db2.gz SZZVKPPQFXRBGZ-PCLIKHOPSA-N 0 0 471.652 4.608 50 30 JJEARN CC(C)c1ccc(NC(=S)N/N=C\c2cn(C)c3ccc(S(=O)(=O)N4CCCCC4)cc23)cc1 ZINC000020183320 555690240 /nfs/dbraw/zinc/69/02/40/555690240.db2.gz PMBALYGQUUMARN-QQXSKIMKSA-N 0 0 497.690 4.797 50 30 JJEARN CCCN(CCC)S(=O)(=O)c1ccc2c(c1)c(/C=N/NC(=S)Nc1ccc(CC)cc1)cn2C ZINC000020183366 555690533 /nfs/dbraw/zinc/69/05/33/555690533.db2.gz PEMNDPNXZJKVRL-YZSQISJMSA-N 0 0 499.706 4.872 50 30 JJEARN COc1ccc(CCNC(=NC(=S)Nc2cccc(C)c2C)Nc2nc(C)cc(C)n2)cc1 ZINC000014157056 555714617 /nfs/dbraw/zinc/71/46/17/555714617.db2.gz YBXDKKNJGRQNBL-UHFFFAOYSA-N 0 0 462.623 4.716 50 30 JJEARN COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)cc1 ZINC000020248710 555743029 /nfs/dbraw/zinc/74/30/29/555743029.db2.gz ZGDFFAFOMJIZJY-MHZLTWQESA-N 0 0 457.530 4.585 50 30 JJEARN COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1 ZINC000020248713 555743041 /nfs/dbraw/zinc/74/30/41/555743041.db2.gz ZGDFFAFOMJIZJY-HHHXNRCGSA-N 0 0 457.530 4.585 50 30 JJEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020263783 555746189 /nfs/dbraw/zinc/74/61/89/555746189.db2.gz QRLPURCRKGTXTJ-VWLOTQADSA-N 0 0 488.584 4.641 50 30 JJEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nnc1-c1ccoc1C ZINC000020296027 555763878 /nfs/dbraw/zinc/76/38/78/555763878.db2.gz GDSVBNWWSGCVAN-CYBMUJFWSA-N 0 0 453.593 4.821 50 30 JJEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1cccc(Cl)c1 ZINC000020309122 555765789 /nfs/dbraw/zinc/76/57/89/555765789.db2.gz HHCUJNBRZDYWRR-JOCHJYFZSA-N 0 0 464.949 4.729 50 30 JJEARN CC(=O)Nc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)cc1 ZINC000020310001 555767675 /nfs/dbraw/zinc/76/76/75/555767675.db2.gz NYBJXAHHKABGTP-MHZLTWQESA-N 0 0 470.529 4.857 50 30 JJEARN C=CCn1c(SCC(=O)Nc2sc(C)cc2C(=O)OC)nnc1-c1cc(Cl)ccc1OC ZINC000020344861 555778576 /nfs/dbraw/zinc/77/85/76/555778576.db2.gz ODDNSQHVIRASPO-UHFFFAOYSA-N 0 0 493.010 4.680 50 30 JJEARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)cc2)C1 ZINC000014497411 555815103 /nfs/dbraw/zinc/81/51/03/555815103.db2.gz RYVHPCDNNUUDAU-CALCHBBNSA-N 0 0 480.615 4.601 50 30 JJEARN CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccccc4Cl)o3)cc2)CC1 ZINC000012421231 555978449 /nfs/dbraw/zinc/97/84/49/555978449.db2.gz ZZQXTXNZXSCIRD-UHFFFAOYSA-N 0 0 470.982 4.899 50 30 JJEARN Cc1ccc(Sc2ccc([C@H]3C4C(=O)CC(C)(C)CC4=Nc4nnnn43)cc2[N+](=O)[O-])cc1 ZINC000012528810 555997467 /nfs/dbraw/zinc/99/74/67/555997467.db2.gz KJLDGJFCXLFZBV-NRFANRHFSA-N 0 0 462.535 4.699 50 30 JJEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Oc2cccc3cccnc32)c1 ZINC000012529532 555999453 /nfs/dbraw/zinc/99/94/53/555999453.db2.gz JAHPSCNCJPKDGV-UHFFFAOYSA-N 0 0 474.538 4.844 50 30 JJEARN C=CCn1c(SCC(=O)N2CCN([C@H](C)c3ccccc3)CC2)nnc1-c1ccc(Cl)cc1 ZINC000023053388 556002317 /nfs/dbraw/zinc/00/23/17/556002317.db2.gz KNIVAFSMHWEJJN-LJQANCHMSA-N 0 0 482.053 4.782 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccn3)c2C)nnc1[C@@H]1COc2ccccc2O1 ZINC000012534856 556007267 /nfs/dbraw/zinc/00/72/67/556007267.db2.gz HULRGMQEQGLVMO-QHCPKHFHSA-N 0 0 487.585 4.754 50 30 JJEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc21 ZINC000012542227 556017403 /nfs/dbraw/zinc/01/74/03/556017403.db2.gz ZBTPPHSDCYUXMX-UHFFFAOYSA-N 0 0 458.455 4.539 50 30 JJEARN C[C@@H]1CCCC[C@@H]1n1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1cccnc1 ZINC000012550034 556030663 /nfs/dbraw/zinc/03/06/63/556030663.db2.gz MSVFSALUSCSZGW-UTKZUKDTSA-N 0 0 471.590 4.617 50 30 JJEARN C[C@H]1CCCC[C@H]1n1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1cccnc1 ZINC000012550042 556030735 /nfs/dbraw/zinc/03/07/35/556030735.db2.gz MSVFSALUSCSZGW-LAUBAEHRSA-N 0 0 471.590 4.617 50 30 JJEARN COc1cccc([C@@H](CN2CCN(C(=O)c3ccc(C)cc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023335260 556044615 /nfs/dbraw/zinc/04/46/15/556044615.db2.gz DQEAMNBMCMIQOM-MUUNZHRXSA-N 0 0 469.585 4.591 50 30 JJEARN N#Cc1cccc(C(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Br)cc3)CC2)c1 ZINC000023336064 556045805 /nfs/dbraw/zinc/04/58/05/556045805.db2.gz DAGNUVWKPGIUTQ-DEOSSOPVSA-N 0 0 460.375 4.868 50 30 JJEARN Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1CCc1ccc(Cl)cc1 ZINC000023516605 556076369 /nfs/dbraw/zinc/07/63/69/556076369.db2.gz WAOHJLSWLYMFRV-UHFFFAOYSA-N 0 0 477.948 4.893 50 30 JJEARN N#C[C@H](c1ccccc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1Cl ZINC000012586150 556083629 /nfs/dbraw/zinc/08/36/29/556083629.db2.gz JBHYUIAYHANWPT-HXUWFJFHSA-N 0 0 451.935 4.681 50 30 JJEARN C=CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)nnc1C1CC1 ZINC000012780558 556111621 /nfs/dbraw/zinc/11/16/21/556111621.db2.gz WPCKMVVWJOBSJB-INIZCTEOSA-N 0 0 455.634 4.935 50 30 JJEARN C=CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nnc1C1CCCCC1 ZINC000012788931 556113271 /nfs/dbraw/zinc/11/32/71/556113271.db2.gz HLAXEAWJAVMOMZ-FQEVSTJZSA-N 0 0 468.623 4.739 50 30 JJEARN C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2ccccc2)o1 ZINC000012790634 556113302 /nfs/dbraw/zinc/11/33/02/556113302.db2.gz BXPONDOFJFDYCE-UHFFFAOYSA-N 0 0 450.383 4.868 50 30 JJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(Br)cc2)s1 ZINC000024050813 556118385 /nfs/dbraw/zinc/11/83/85/556118385.db2.gz VGXXXRJULOMVSP-UHFFFAOYSA-N 0 0 472.412 4.795 50 30 JJEARN CC(C)(C)[C@@H]1CCc2sc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)cc2C1 ZINC000012870761 556120974 /nfs/dbraw/zinc/12/09/74/556120974.db2.gz BHROJAMAWFTGFT-MRXNPFEDSA-N 0 0 459.637 4.622 50 30 JJEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OCc2ccccc2)cc1 ZINC000024117038 556122216 /nfs/dbraw/zinc/12/22/16/556122216.db2.gz MTPHCBGDBZHHGE-UHFFFAOYSA-N 0 0 459.542 4.959 50 30 JJEARN C=C(C)CSc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)s1 ZINC000012900367 556126035 /nfs/dbraw/zinc/12/60/35/556126035.db2.gz KVKVQIDWWMXWAA-UHFFFAOYSA-N 0 0 498.721 4.502 50 30 JJEARN O=C(C(=CNc1cc2c(=O)oc3ccccc3c2oc1=O)C(=O)c1ccccc1)c1ccccc1 ZINC000012959514 556162600 /nfs/dbraw/zinc/16/26/00/556162600.db2.gz JDMQABMGUGHQLC-UHFFFAOYSA-N 0 0 463.445 4.961 50 30 JJEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000016890307 556170952 /nfs/dbraw/zinc/17/09/52/556170952.db2.gz WRYXPFKWLBCYIP-UHFFFAOYSA-N 0 0 458.465 4.813 50 30 JJEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)ccc1OCC(C)C ZINC000016946808 556183222 /nfs/dbraw/zinc/18/32/22/556183222.db2.gz MQXUURFYGQYMCD-DEOSSOPVSA-N 0 0 457.530 4.598 50 30 JJEARN COc1cccc([C@H]2c3c(=O)[nH]c(SCc4ccc([N+](=O)[O-])cc4)nc3NC3=C2C(=O)CCC3)c1 ZINC000016960300 556190370 /nfs/dbraw/zinc/19/03/70/556190370.db2.gz YWDSYVLBHGPTNP-HXUWFJFHSA-N 0 0 490.541 4.956 50 30 JJEARN COc1ccc(N(Cc2c(C#N)c(C)nn2-c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000013014409 556205593 /nfs/dbraw/zinc/20/55/93/556205593.db2.gz BHOGIFHELYWNCE-UHFFFAOYSA-N 0 0 472.570 4.765 50 30 JJEARN N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)N(Cc2ccco2)Cc2cccs2)CC1 ZINC000025303674 556207983 /nfs/dbraw/zinc/20/79/83/556207983.db2.gz QIGAJHSABNDJNU-UHFFFAOYSA-N 0 0 462.531 4.906 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3ccccc3)C2)cc1OC ZINC000017045755 556211115 /nfs/dbraw/zinc/21/11/15/556211115.db2.gz HUAVMMRCZCUMBJ-BTYIYWSLSA-N 0 0 470.451 4.730 50 30 JJEARN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4F)cc3)c2C)C(=O)NC1=S ZINC000017150209 556227690 /nfs/dbraw/zinc/22/76/90/556227690.db2.gz WEQZBMOFCZZVNQ-HZHRSRAPSA-N 0 0 489.572 4.625 50 30 JJEARN CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2OCC)cc1 ZINC000025762219 556232552 /nfs/dbraw/zinc/23/25/52/556232552.db2.gz YFAGQQSAZBJBJN-YZSQISJMSA-N 0 0 469.607 4.834 50 30 JJEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000025781724 556234046 /nfs/dbraw/zinc/23/40/46/556234046.db2.gz HKEHNANQGWOKSX-XMMPIXPASA-N 0 0 461.562 4.650 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cn2)[C@@H]3c2cccnc2)cc1 ZINC000025783107 556235109 /nfs/dbraw/zinc/23/51/09/556235109.db2.gz GATIQHGWEISXEY-ZBLYBZFDSA-N 0 0 480.568 4.794 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc3ccccc32)cc1 ZINC000026841377 556264035 /nfs/dbraw/zinc/26/40/35/556264035.db2.gz QKZSGUFVVDWWGN-RUZDIDTESA-N 0 0 467.525 4.714 50 30 JJEARN C=CCc1cc(C(=O)Nc2ccnn2Cc2ccc(Br)cc2)cc(OC)c1OC ZINC000026865563 556264705 /nfs/dbraw/zinc/26/47/05/556264705.db2.gz WVRYUBJXXRZIKG-UHFFFAOYSA-N 0 0 456.340 4.692 50 30 JJEARN Cc1cc(C)nc(NC(=NC(=O)c2cccs2)NCCc2c[nH]c3ccc(Cl)cc23)n1 ZINC000018066754 556282543 /nfs/dbraw/zinc/28/25/43/556282543.db2.gz KRZQRRNUAUIDBF-UHFFFAOYSA-N 0 0 452.971 4.730 50 30 JJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(Br)c2)n1 ZINC000018066720 556282580 /nfs/dbraw/zinc/28/25/80/556282580.db2.gz HZDKTEHIZIIHTJ-NRFANRHFSA-N 0 0 452.352 4.759 50 30 JJEARN COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000018113836 556289326 /nfs/dbraw/zinc/28/93/26/556289326.db2.gz IFWIENUTBYEHBD-DEOSSOPVSA-N 0 0 461.562 4.650 50 30 JJEARN CCCC1CCC(C(=O)On2c(=O)c3ccccc3nc2-c2cc(OC)cc(OC)c2)CC1 ZINC000027527802 556289650 /nfs/dbraw/zinc/28/96/50/556289650.db2.gz FNMLWFYIQOYILI-UHFFFAOYSA-N 0 0 450.535 4.642 50 30 JJEARN CCCOc1ccc(N2C(=O)C[C@H](SC(=NC)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000018154212 556295023 /nfs/dbraw/zinc/29/50/23/556295023.db2.gz HHBQWCSUBJSSSO-SFHVURJKSA-N 0 0 465.497 4.766 50 30 JJEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccccc2OC)c1 ZINC000013098829 556298582 /nfs/dbraw/zinc/29/85/82/556298582.db2.gz KZAFFBNQHMPAEJ-UHFFFAOYSA-N 0 0 487.961 4.958 50 30 JJEARN Cc1cc(SCC(=O)OCC(=O)Nc2ccccc2SCC#N)c(C)cc1Br ZINC000013100860 556300694 /nfs/dbraw/zinc/30/06/94/556300694.db2.gz LUBAMELJPQWVGQ-UHFFFAOYSA-N 0 0 479.421 4.956 50 30 JJEARN COc1cc2c(cc1OC)[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000018197580 556303990 /nfs/dbraw/zinc/30/39/90/556303990.db2.gz KIIKQTLWPRDPHP-JOCHJYFZSA-N 0 0 452.463 4.541 50 30 JJEARN N#Cc1c(N)nc2sc(C(=O)Nc3nc(-c4ccccc4)cs3)c(N)c2c1-c1ccco1 ZINC000018198355 556305305 /nfs/dbraw/zinc/30/53/05/556305305.db2.gz WFQXVZGVYLHXPH-UHFFFAOYSA-N 0 0 458.528 4.968 50 30 JJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)CSc2ccc(C)c(C)c2)c1C#N ZINC000013108973 556307127 /nfs/dbraw/zinc/30/71/27/556307127.db2.gz VQHMVFQYTWQYJX-UHFFFAOYSA-N 0 0 451.548 4.509 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c(C)c1 ZINC000013110971 556311980 /nfs/dbraw/zinc/31/19/80/556311980.db2.gz VCQCMNGNJPRHPQ-XMMPIXPASA-N 0 0 457.530 4.742 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1I ZINC000019313885 556340166 /nfs/dbraw/zinc/34/01/66/556340166.db2.gz BATJAPDJCRSEHB-KSFYIVLOSA-N 0 0 499.348 4.826 50 30 JJEARN COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000019536466 556353271 /nfs/dbraw/zinc/35/32/71/556353271.db2.gz XLOCHZQJWJRRFI-QFIPXVFZSA-N 0 0 469.578 4.802 50 30 JJEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 ZINC000029825669 556358382 /nfs/dbraw/zinc/35/83/82/556358382.db2.gz LJYUAFFGYHLQPF-UHFFFAOYSA-N 0 0 464.974 4.860 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000019637673 556359025 /nfs/dbraw/zinc/35/90/25/556359025.db2.gz SEEPWMFWZIKLBQ-IVZQSRNASA-N 0 0 453.922 4.589 50 30 JJEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000013133907 556360605 /nfs/dbraw/zinc/36/06/05/556360605.db2.gz TUFGCXHCKNRGAK-QHAWAJNXSA-N 0 0 492.645 4.827 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(O)c(OC)c2)cc1 ZINC000019770199 556367697 /nfs/dbraw/zinc/36/76/97/556367697.db2.gz QJJZKCMPAMFEBF-NFQMXDRXSA-N 0 0 491.584 4.970 50 30 JJEARN COc1ccccc1-n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2ccccc2c1=O ZINC000013137428 556368370 /nfs/dbraw/zinc/36/83/70/556368370.db2.gz QGMTWBZCVLYJBJ-UHFFFAOYSA-N 0 0 476.945 4.650 50 30 JJEARN COc1cc(/C=C2/Oc3c(ccc4c3CN(Cc3ccccc3)CO4)C2=O)cc(OC)c1OC ZINC000030822688 556375165 /nfs/dbraw/zinc/37/51/65/556375165.db2.gz RTHXIYOJDZABMI-SSDVNMTOSA-N 0 0 459.498 4.681 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000019830823 556397641 /nfs/dbraw/zinc/39/76/41/556397641.db2.gz QTTISCKOEKCILQ-QMHKHESXSA-N 0 0 451.906 4.603 50 30 JJEARN N#Cc1ccc(NCCNc2ccc(C(=O)Nc3ccc4ccccc4c3)cc2[N+](=O)[O-])nc1 ZINC000031577004 556399886 /nfs/dbraw/zinc/39/98/86/556399886.db2.gz RWJULQNNPLZYNE-UHFFFAOYSA-N 0 0 452.474 4.791 50 30 JJEARN CCOc1cc(/C=C2/C(=O)N=C3SC(C(C)C)=NN3C2=N)ccc1OCc1ccccc1C#N ZINC000032109428 556419258 /nfs/dbraw/zinc/41/92/58/556419258.db2.gz PFQWDPVFKJCOMH-RABKVMQJSA-N 0 0 473.558 4.811 50 30 JJEARN COc1cc(C=NNc2cccc(Br)c2)ccc1OCC(=O)NCc1ccccc1 ZINC000032465102 556435961 /nfs/dbraw/zinc/43/59/61/556435961.db2.gz YVRYOIWBZYPIOL-YSMPRRRNSA-N 0 0 468.351 4.599 50 30 JJEARN N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)Nc2ccccc2-c2ccccc2)CC1 ZINC000032777904 556492898 /nfs/dbraw/zinc/49/28/98/556492898.db2.gz JITUOVXOIPXIRP-UHFFFAOYSA-N 0 0 453.502 4.883 50 30 JJEARN CCn1c2ccccc2c2cc(NC(=O)[C@H](C)OC(=O)c3ccc(NC(=O)CC#N)cc3)ccc21 ZINC000032876765 556520293 /nfs/dbraw/zinc/52/02/93/556520293.db2.gz FTLAFJZYEYBIKR-KRWDZBQOSA-N 0 0 468.513 4.851 50 30 JJEARN COC(=O)c1ccc(NC(=O)c2oc3ccc(F)cc3c2-c2cc(C#N)c(=O)n(C(C)C)c2)cc1 ZINC000032913481 556538062 /nfs/dbraw/zinc/53/80/62/556538062.db2.gz DNVHZNJGIBCHFG-UHFFFAOYSA-N 0 0 473.460 4.892 50 30 JJEARN CC(C)(C)OC(=O)N1CCC[C@H](CSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)C1 ZINC000032936570 556551550 /nfs/dbraw/zinc/55/15/50/556551550.db2.gz ZRJWMBJGEHJGMQ-IBGZPJMESA-N 0 0 476.602 4.997 50 30 JJEARN COc1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943044 556553327 /nfs/dbraw/zinc/55/33/27/556553327.db2.gz IHYJILAAIGRTKE-UHFFFAOYSA-N 0 0 455.562 4.683 50 30 JJEARN COc1ccccc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NCCc1c[nH]c2ccccc12 ZINC000032943068 556553461 /nfs/dbraw/zinc/55/34/61/556553461.db2.gz YMQSGPINLBHLGZ-UHFFFAOYSA-N 0 0 472.545 4.634 50 30 biogenic JJEARN COc1ccc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943194 556553878 /nfs/dbraw/zinc/55/38/78/556553878.db2.gz VPSWOKUPPDDMTO-UHFFFAOYSA-N 0 0 469.545 4.576 50 30 biogenic JJEARN COc1cc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(C)cc2)cc(OC)c1OC ZINC000032943347 556554803 /nfs/dbraw/zinc/55/48/03/556554803.db2.gz YCFRYYIFZBQTMZ-UHFFFAOYSA-N 0 0 486.572 4.943 50 30 JJEARN N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 ZINC000032950172 556565762 /nfs/dbraw/zinc/56/57/62/556565762.db2.gz KSPALFGDPUQOJC-UHFFFAOYSA-N 0 0 466.526 4.737 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC ZINC000008384224 569589335 /nfs/dbraw/zinc/58/93/35/569589335.db2.gz BSJFBYOIYNRPSA-HSZRJFAPSA-N 0 0 495.601 4.801 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000008441465 569590375 /nfs/dbraw/zinc/59/03/75/569590375.db2.gz SGCUAWMMHUEDKY-JCNMPKRYSA-N 0 0 477.557 4.556 50 30 JJEARN Cc1ccc(C(=O)NC(C(=O)N2CCCCC2)=C(Nc2ccccc2)Nc2ccccc2)cc1 ZINC000055103785 569590958 /nfs/dbraw/zinc/59/09/58/569590958.db2.gz VHKJWJBWJWADMV-VWLOTQADSA-N 0 0 454.574 4.948 50 30 JJEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008469050 569591804 /nfs/dbraw/zinc/59/18/04/569591804.db2.gz KOIDLYFJLCPIQP-VWLOTQADSA-N 0 0 484.552 4.929 50 30 JJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008695051 569593443 /nfs/dbraw/zinc/59/34/43/569593443.db2.gz LJNVEMBCMNTBDO-VWLOTQADSA-N 0 0 476.617 4.593 50 30 JJEARN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000008706371 569594326 /nfs/dbraw/zinc/59/43/26/569594326.db2.gz VDALUTSYRUQHIZ-JOCHJYFZSA-N 0 0 481.394 4.517 50 30 JJEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)ccc1O ZINC000008715694 569596416 /nfs/dbraw/zinc/59/64/16/569596416.db2.gz IJCFGLSBQJFUOK-NRFANRHFSA-N 0 0 458.495 4.793 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccc(C(C)C)cc2)c1C ZINC000032971829 569603954 /nfs/dbraw/zinc/60/39/54/569603954.db2.gz QJARBIPQWUHDSM-UHFFFAOYSA-N 0 0 461.566 4.770 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cc(C)cc(C)c1)Nc1cccc(Br)c1 ZINC000032972575 569604310 /nfs/dbraw/zinc/60/43/10/569604310.db2.gz RAQSQEYFNPGWTK-UHFFFAOYSA-N 0 0 468.399 4.814 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(Br)c1)Nc1cc(C)cc(C)c1 ZINC000032972622 569604338 /nfs/dbraw/zinc/60/43/38/569604338.db2.gz XNDGLQZWNSCBNY-UHFFFAOYSA-N 0 0 468.399 4.814 50 30 JJEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(C)c(F)c1)NCc1c(C)nn(C)c1C ZINC000032972654 569604366 /nfs/dbraw/zinc/60/43/66/569604366.db2.gz WWCALADTVTVEMW-UHFFFAOYSA-N 0 0 457.937 4.545 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc(C)cc2)cc1OCC ZINC000032972524 569604373 /nfs/dbraw/zinc/60/43/73/569604373.db2.gz YHXKCYLSEATZLX-UHFFFAOYSA-N 0 0 463.582 4.541 50 30 JJEARN COc1ccc(Cl)cc1NC(=NC(=O)c1cc(C)cc(C)c1)NCc1c(C)nn(C)c1C ZINC000032972554 569604379 /nfs/dbraw/zinc/60/43/79/569604379.db2.gz GXRHPPRIPYTNFZ-UHFFFAOYSA-N 0 0 453.974 4.714 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2cccc(Cl)c2C)c(C)n1 ZINC000032972849 569604582 /nfs/dbraw/zinc/60/45/82/569604582.db2.gz VEZLYJZPGFFDPZ-UHFFFAOYSA-N 0 0 481.000 4.920 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccc(OC)c(OC)c2)c1C ZINC000032973440 569604941 /nfs/dbraw/zinc/60/49/41/569604941.db2.gz QOQIKCFGWKCPDZ-UHFFFAOYSA-N 0 0 484.000 4.631 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cc(C)cc(C)c1)Nc1ccc(Br)cc1 ZINC000032973532 569605041 /nfs/dbraw/zinc/60/50/41/569605041.db2.gz MEPYMUSTKXSQTM-UHFFFAOYSA-N 0 0 482.426 4.857 50 30 JJEARN COc1ccc(Cl)cc1NC(=NC(=O)c1cccc(Cl)c1)NCCc1c(C)nn(C)c1C ZINC000032973550 569605110 /nfs/dbraw/zinc/60/51/10/569605110.db2.gz DOXCGURCHVWYFV-UHFFFAOYSA-N 0 0 474.392 4.793 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cc(C)cc(C)c1)Nc1ccc(F)c(Cl)c1 ZINC000032973721 569605138 /nfs/dbraw/zinc/60/51/38/569605138.db2.gz KHDUMZRJKYDQSA-UHFFFAOYSA-N 0 0 455.965 4.887 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C)c(F)c1)Nc1ccc(Cl)cc1C ZINC000032973875 569605203 /nfs/dbraw/zinc/60/52/03/569605203.db2.gz JQHXPOGUXRDWPW-UHFFFAOYSA-N 0 0 455.965 4.887 50 30 JJEARN CCOc1c(Br)cc(CN=Nc2nc(C)cc(COC)c2C#N)cc1Br ZINC000059641018 569607377 /nfs/dbraw/zinc/60/73/77/569607377.db2.gz UOEVQNBDBQTUKU-LSFURLLWSA-N 0 0 482.176 4.778 50 30 JJEARN O=C(c1ccc(Cl)cc1)C1=CN(c2ccc3c(c2)OCCO3)c2ccccc2S1(=O)=O ZINC000032984235 569607416 /nfs/dbraw/zinc/60/74/16/569607416.db2.gz XYAGHPAWFCMAJZ-UHFFFAOYSA-N 0 0 453.903 4.761 50 30 JJEARN COc1cc(OC)cc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000032984509 569607645 /nfs/dbraw/zinc/60/76/45/569607645.db2.gz INLJLWLLFNPFQK-UHFFFAOYSA-N 0 0 499.516 4.510 50 30 JJEARN Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccccc3SCc3ccc(C#N)cc3)CC2)c1C ZINC000062284439 569610649 /nfs/dbraw/zinc/61/06/49/569610649.db2.gz LYQGXKUNUDDDAJ-UHFFFAOYSA-N 0 0 498.652 4.864 50 30 JJEARN Cc1ccc(C)c(N2CCN(C(Nc3ccc(C(=O)[O-])cc3)=[NH+]CCc3ccccc3)CC2)c1 ZINC000063668520 569616030 /nfs/dbraw/zinc/61/60/30/569616030.db2.gz VDBZHVVGZJVPTG-UHFFFAOYSA-N 0 0 456.590 4.644 50 30 JJEARN COc1cccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CCN(c3cc(Cl)ccc3C)CC2)c1 ZINC000063668498 569616033 /nfs/dbraw/zinc/61/60/33/569616033.db2.gz QYMHWDBYNQMUHB-UHFFFAOYSA-N 0 0 493.007 4.955 50 30 JJEARN N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCN(C(=O)c2ccco2)CC1 ZINC000033011661 569617152 /nfs/dbraw/zinc/61/71/52/569617152.db2.gz PXLVEWHDOJEMII-UHFFFAOYSA-N 0 0 478.892 4.594 50 30 JJEARN Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5)CC4)o3)o2)c1 ZINC000033011605 569617194 /nfs/dbraw/zinc/61/71/94/569617194.db2.gz LSPVLUSYHQRVBP-UHFFFAOYSA-N 0 0 468.513 4.656 50 30 JJEARN Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)o1 ZINC000033011640 569617231 /nfs/dbraw/zinc/61/72/31/569617231.db2.gz AXDOBPWVIADRDS-UHFFFAOYSA-N 0 0 482.540 4.965 50 30 JJEARN Cc1ccccc1Cn1c2ccccc2nc1SCC(=O)OCC(=O)Nc1cccc(C#N)c1 ZINC000033014080 569617759 /nfs/dbraw/zinc/61/77/59/569617759.db2.gz CIPKFIYEZYJALY-UHFFFAOYSA-N 0 0 470.554 4.539 50 30 JJEARN Cc1sc(NC(=O)CSc2nnc3c4ccccc4nc(-c4ccco4)n23)c(C#N)c1C ZINC000033328937 569624076 /nfs/dbraw/zinc/62/40/76/569624076.db2.gz KYXCSOBVLNRYTN-UHFFFAOYSA-N 0 0 460.544 4.818 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(F)c2)nnc1-c1sc2ncccc2c1N ZINC000064794658 569629933 /nfs/dbraw/zinc/62/99/33/569629933.db2.gz GSWZRZBKXDYFSP-UHFFFAOYSA-N 0 0 474.974 4.846 50 30 JJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(OC)cc4)csc32)cc1 ZINC000064799016 569630883 /nfs/dbraw/zinc/63/08/83/569630883.db2.gz RWXMZYKIFJMTRO-LJQANCHMSA-N 0 0 455.557 4.628 50 30 JJEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c(S(=O)(=O)c3ccc(OC)cc3)csc21 ZINC000064798943 569630919 /nfs/dbraw/zinc/63/09/19/569630919.db2.gz CXRIVJKJVONEOW-SFHVURJKSA-N 0 0 455.557 4.628 50 30 JJEARN C=CCn1c(Sc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])nnc1C1CCCCC1 ZINC000033728786 569632331 /nfs/dbraw/zinc/63/23/31/569632331.db2.gz FYRMQCIWVDJAPK-UHFFFAOYSA-N 0 0 491.639 4.746 50 30 JJEARN Cc1ccc(CN2C(=O)[C@](O)(CC(=O)C=Cc3ccc4c(c3)OCO4)c3cc(Cl)ccc32)cc1 ZINC000033911341 569637484 /nfs/dbraw/zinc/63/74/84/569637484.db2.gz GXRQGPNCRKJRHK-PUYIVULQSA-N 0 0 475.928 4.784 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000033936027 569638137 /nfs/dbraw/zinc/63/81/37/569638137.db2.gz UJOAYURSDMWSAN-WVMBUTMQSA-N 0 0 467.562 4.971 50 30 JJEARN COc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccccc4)cnn32)ccc1O ZINC000064873987 569641270 /nfs/dbraw/zinc/64/12/70/569641270.db2.gz LLFROJLGKZEYKC-QHCPKHFHSA-N 0 0 458.518 4.508 50 30 JJEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccccc2OC)cc1 ZINC000064874212 569641362 /nfs/dbraw/zinc/64/13/62/569641362.db2.gz XWFYQKCUOYNPQK-XMMPIXPASA-N 0 0 458.518 4.565 50 30 JJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1OC ZINC000064874220 569641418 /nfs/dbraw/zinc/64/14/18/569641418.db2.gz LMVNNLMWSQZXAD-QHCPKHFHSA-N 0 0 478.936 4.828 50 30 JJEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccccc2OC)cc1 ZINC000064874210 569641429 /nfs/dbraw/zinc/64/14/29/569641429.db2.gz XWFYQKCUOYNPQK-DEOSSOPVSA-N 0 0 458.518 4.565 50 30 JJEARN COc1ccc(OC)c([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccccc4)cnn32)c1 ZINC000064874044 569641453 /nfs/dbraw/zinc/64/14/53/569641453.db2.gz NYQYXLJOQXFBTA-XMMPIXPASA-N 0 0 472.545 4.811 50 30 JJEARN N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2cccc(OC(F)(F)F)c2)CC1 ZINC000065034354 569652733 /nfs/dbraw/zinc/65/27/33/569652733.db2.gz HKZSKDPZHJDKLI-UHFFFAOYSA-N 0 0 458.415 4.999 50 30 JJEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)Nc1cc(OC)cc(OC)c1 ZINC000034887631 569668972 /nfs/dbraw/zinc/66/89/72/569668972.db2.gz YIVVRISIVITBOC-UHFFFAOYSA-N 0 0 477.561 4.588 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(CCCC)cc2)nc2nc(N(CC)CC)sc2c1=O ZINC000065320105 569674504 /nfs/dbraw/zinc/67/45/04/569674504.db2.gz PMTHIAHTFJWYBJ-UHFFFAOYSA-N 0 0 485.679 4.959 50 30 JJEARN Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035349133 569681568 /nfs/dbraw/zinc/68/15/68/569681568.db2.gz KIZZEPWUJHZTFX-UHFFFAOYSA-N 0 0 499.596 4.571 50 30 JJEARN Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc32)ccc1Oc1ccn2ncnc2c1 ZINC000068250462 569691145 /nfs/dbraw/zinc/69/11/45/569691145.db2.gz SDEAXTCZPQIFQM-UHFFFAOYSA-N 0 0 480.532 4.903 50 30 investigational JJEARN CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)c1nc(N)c(C#N)c(N)c1[C@@H]2c1ccccc1 ZINC000085409520 569710366 /nfs/dbraw/zinc/71/03/66/569710366.db2.gz LOACIXWVVUTLIF-OAQYLSRUSA-N 0 0 450.546 4.740 50 30 JJEARN Cc1ccccc1C(=O)N=C(NCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCCO2 ZINC000085581411 569711014 /nfs/dbraw/zinc/71/10/14/569711014.db2.gz VXSIAMNNBREDNA-UHFFFAOYSA-N 0 0 454.530 4.688 50 30 JJEARN CCOCCCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc(C#N)cc1 ZINC000035844923 569715606 /nfs/dbraw/zinc/71/56/06/569715606.db2.gz KRTXZQRQDHUURO-UHFFFAOYSA-N 0 0 473.617 4.960 50 30 JJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000085945449 569716689 /nfs/dbraw/zinc/71/66/89/569716689.db2.gz FGDLCJMMXHJNTG-DEOSSOPVSA-N 0 0 459.546 4.684 50 30 JJEARN CCCc1nc2sc3c(c2c(N2CCN(C(=O)Nc4ccc(C#N)cc4)CC2)n1)CC[C@@H](C)C3 ZINC000035867471 569717785 /nfs/dbraw/zinc/71/77/85/569717785.db2.gz UBFFYYDKSBHZAY-QGZVFWFLSA-N 0 0 474.634 4.994 50 30 JJEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000089851099 569720119 /nfs/dbraw/zinc/72/01/19/569720119.db2.gz HJCXCLPUWVXAGE-UHFFFAOYSA-N 0 0 470.554 4.625 50 30 JJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000095346147 569722322 /nfs/dbraw/zinc/72/23/22/569722322.db2.gz PITMAVAPCBOBPD-AFMDSPMNSA-N 0 0 485.584 4.999 50 30 JJEARN CC(C)CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035908031 569723654 /nfs/dbraw/zinc/72/36/54/569723654.db2.gz GYGVEAKNHYOYNU-XUZZJYLKSA-N 0 0 470.539 4.607 50 30 JJEARN C[C@@H]1Oc2ccc(NC(=O)c3ccc(C#N)cc3)cc2CN([C@H]2CCCc3ccccc32)C1=O ZINC000035909048 569724412 /nfs/dbraw/zinc/72/44/12/569724412.db2.gz UTTAKQADOPULOA-BVZFJXPGSA-N 0 0 451.526 4.998 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000095483791 569725313 /nfs/dbraw/zinc/72/53/13/569725313.db2.gz UGXVSYQDRULLKI-DEOSSOPVSA-N 0 0 459.546 4.649 50 30 JJEARN N#Cc1ccccc1NC(=O)CSc1nccn1-c1ccc(C(=O)NCc2ccc(F)cc2)cc1 ZINC000095545965 569727125 /nfs/dbraw/zinc/72/71/25/569727125.db2.gz WHKNRHDADWXYMM-UHFFFAOYSA-N 0 0 485.544 4.544 50 30 JJEARN OC[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000095707984 569728685 /nfs/dbraw/zinc/72/86/85/569728685.db2.gz URIUSGOUQUQAMG-OKKQSCSOSA-N 0 0 482.086 4.851 50 30 JJEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)/C=C\c2ccc3ccccc3n2)c1C#N ZINC000096936785 569743847 /nfs/dbraw/zinc/74/38/47/569743847.db2.gz KBEJYJVHDGSQMB-PFONDFGASA-N 0 0 450.498 4.709 50 30 JJEARN N#CC1(NC(=O)COC(=O)c2c3c(nc4ccccc42)/C(=C\c2ccco2)CC3)CCCCC1 ZINC000097642851 569745478 /nfs/dbraw/zinc/74/54/78/569745478.db2.gz RLQALCRKTQSKIA-SDXDJHTJSA-N 0 0 455.514 4.814 50 30 JJEARN CN1CCN([C@H]2/C(=N\C34CC5CC(CC(C5)C3)C4)N(c3ccccc3)C(=S)C2(C)C)CC1 ZINC000097785042 569745864 /nfs/dbraw/zinc/74/58/64/569745864.db2.gz RAXPELYZNVJZNU-SXHXIUBKSA-N 0 0 450.696 4.844 50 30 JJEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000097953162 569747545 /nfs/dbraw/zinc/74/75/45/569747545.db2.gz KUUYBABKIZXDNF-HSZRJFAPSA-N 0 0 473.635 4.874 50 30 JJEARN Cc1ccc(C)c(/N=C2/NC(=O)/C(=C\c3ccc(O)c(I)c3)S2)c1 ZINC000098087427 569750708 /nfs/dbraw/zinc/75/07/08/569750708.db2.gz DEXDEMRILANDIC-CXUHLZMHSA-N 0 0 450.301 4.505 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1cccc(OCC)c1)C(=O)C1CCCC1 ZINC000036042558 569753977 /nfs/dbraw/zinc/75/39/77/569753977.db2.gz UBAFQJDTYZQQBR-UHFFFAOYSA-N 0 0 472.589 5.081 50 30 JJEARN CC1(C)CC(=O)C(C(=S)Nc2ccc(Oc3ccccc3)cc2)=C(NCCN2CCOCC2)C1 ZINC000100156803 569754235 /nfs/dbraw/zinc/75/42/35/569754235.db2.gz WQZSVCFCDBFKFB-UHFFFAOYSA-N 0 0 479.646 4.783 50 30 JJEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cc(Cl)cc(Cl)c3)S2)c1 ZINC000100248474 569756190 /nfs/dbraw/zinc/75/61/90/569756190.db2.gz RVBQMHIVTDPUKR-OCLJWFPGSA-N 0 0 452.363 4.982 50 30 JJEARN COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000100281149 569756735 /nfs/dbraw/zinc/75/67/35/569756735.db2.gz AFSMKZQADQAOOR-RPHWMWBOSA-N 0 0 491.544 4.773 50 30 JJEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2cc(O)c(OC)c(OC)c2)C1=O ZINC000036257928 569758921 /nfs/dbraw/zinc/75/89/21/569758921.db2.gz IBBPNQBEHBFASV-LICLKQGHSA-N 0 0 495.475 4.972 50 30 JJEARN C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302151 569759230 /nfs/dbraw/zinc/75/92/30/569759230.db2.gz GUKFMOOOYCCKOM-HSZRJFAPSA-N 0 0 463.578 4.510 50 30 JJEARN COCCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N/c1ccccc1 ZINC000100477258 569761837 /nfs/dbraw/zinc/76/18/37/569761837.db2.gz FIRLYGZPJATCRK-LTUYXDACSA-N 0 0 481.618 4.945 50 30 JJEARN Cc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)o1 ZINC000100472081 569761856 /nfs/dbraw/zinc/76/18/56/569761856.db2.gz AHVNWLWYRUEBEM-ZTEVPRNISA-N 0 0 465.521 4.811 50 30 JJEARN COc1ccc(NC(=NCCc2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000100608219 569765552 /nfs/dbraw/zinc/76/55/52/569765552.db2.gz NOQZKBAKGAXZIL-QHCPKHFHSA-N 0 0 477.561 4.719 50 30 JJEARN COc1ccc(NC(=NCCc2ccccc2)S[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000100605772 569765558 /nfs/dbraw/zinc/76/55/58/569765558.db2.gz BAHMQSJQFHYUAE-DEOSSOPVSA-N 0 0 489.597 4.589 50 30 JJEARN CCCCCCCCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100668638 569766424 /nfs/dbraw/zinc/76/64/24/569766424.db2.gz VEBSHQCGXQQICE-JENSOSHKSA-N 0 0 450.587 4.675 50 30 JJEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccco1 ZINC000100714070 569767501 /nfs/dbraw/zinc/76/75/01/569767501.db2.gz JTGQODPDEJJGJL-UHFFFAOYSA-N 0 0 485.540 4.826 50 30 JJEARN C=CCC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036345997 569768860 /nfs/dbraw/zinc/76/88/60/569768860.db2.gz UJVVIIGFGIRIJS-JOCHJYFZSA-N 0 0 453.558 4.888 50 30 JJEARN CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2cc(OC)c(OC)c(OC)c2)C1=O ZINC000100818240 569770693 /nfs/dbraw/zinc/77/06/93/569770693.db2.gz QHVBZTSMCANLNN-UYRXBGFRSA-N 0 0 455.532 4.564 50 30 JJEARN COc1ccccc1N=C1C=C(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2C1=O ZINC000100822412 569771603 /nfs/dbraw/zinc/77/16/03/569771603.db2.gz CTJIPENAQJRQBP-QOMWVZHYSA-N 0 0 497.370 4.828 50 30 JJEARN COc1ccccc1N=C1C=C(NS(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc2C1=O ZINC000100822422 569771616 /nfs/dbraw/zinc/77/16/16/569771616.db2.gz CUACRNJETGXKSR-SLMZUGIISA-N 0 0 460.555 4.991 50 30 JJEARN CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1OC ZINC000100893823 569774594 /nfs/dbraw/zinc/77/45/94/569774594.db2.gz QOQZXFGFOOCSHG-ISPGYRLHSA-N 0 0 497.704 4.823 50 30 JJEARN C=CCN1C(=O)/C(=C2\SC(C)=C(C)N2c2nccs2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100913106 569775533 /nfs/dbraw/zinc/77/55/33/569775533.db2.gz YLGIZPGTNKSBRJ-DMRGGFNLSA-N 0 0 490.657 4.623 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)c1C#N ZINC000036441069 569775818 /nfs/dbraw/zinc/77/58/18/569775818.db2.gz PCYHSKLMYFGFPT-UUOWRZLLSA-N 0 0 480.659 4.865 50 30 JJEARN C[C@H](Nc1oc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)nc1C#N)c1ccccc1 ZINC000036627822 569778906 /nfs/dbraw/zinc/77/89/06/569778906.db2.gz CRHIFUIYYVHTED-SFHVURJKSA-N 0 0 450.564 4.807 50 30 JJEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000101049017 569780535 /nfs/dbraw/zinc/78/05/35/569780535.db2.gz GZPJRECMHRFERI-OCSSWDANSA-N 0 0 488.592 4.766 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)[C@H]2c1ccccc1 ZINC000037099205 569781380 /nfs/dbraw/zinc/78/13/80/569781380.db2.gz LSWMWHPQOAHPSL-DCFHFQCYSA-N 0 0 459.590 4.598 50 30 JJEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)s1 ZINC000101072469 569781466 /nfs/dbraw/zinc/78/14/66/569781466.db2.gz STFAPHWZLXFTQU-SELCWUDQSA-N 0 0 484.375 4.539 50 30 JJEARN Cc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(N(C)C)cc2)C3)o1 ZINC000101181245 569786224 /nfs/dbraw/zinc/78/62/24/569786224.db2.gz IHZRHGIGGBPRHO-AHPZTNMXSA-N 0 0 490.600 4.738 50 30 JJEARN Cc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(N(C)C)cc2)C3)o1 ZINC000101181248 569786256 /nfs/dbraw/zinc/78/62/56/569786256.db2.gz IHZRHGIGGBPRHO-KZGFNGFISA-N 0 0 490.600 4.738 50 30 JJEARN C=CCn1c(SCc2ccc(C(=O)NCc3ccco3)cc2)nnc1-c1ccccc1[N+](=O)[O-] ZINC000037398239 569787034 /nfs/dbraw/zinc/78/70/34/569787034.db2.gz YXQQPPXOVZVSTK-UHFFFAOYSA-N 0 0 475.530 4.855 50 30 JJEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1cc(Br)ccc1OC ZINC000101284427 569788977 /nfs/dbraw/zinc/78/89/77/569788977.db2.gz QZYMINJMRBWDHB-LJQANCHMSA-N 0 0 478.391 4.637 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000101287644 569789489 /nfs/dbraw/zinc/78/94/89/569789489.db2.gz RGZCBMRRCJKKEW-NPJIAGGLSA-N 0 0 470.525 4.667 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000101313887 569792397 /nfs/dbraw/zinc/79/23/97/569792397.db2.gz LEPFUPMRWSYLOH-CJJGVWJISA-N 0 0 483.520 4.645 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101313851 569792435 /nfs/dbraw/zinc/79/24/35/569792435.db2.gz KOZYQQOWBXXRPZ-XCSSDTEYSA-N 0 0 482.536 4.592 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CC3)N2[C@@H]1c1ccc(C)cc1C ZINC000101384901 569795461 /nfs/dbraw/zinc/79/54/61/569795461.db2.gz NWQLFZLONLHWBV-HSZRJFAPSA-N 0 0 451.592 4.524 50 30 JJEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CC3)N2[C@H]1c1ccccc1Cl ZINC000101389887 569795877 /nfs/dbraw/zinc/79/58/77/569795877.db2.gz CBDOCFJLOHQDII-NRFANRHFSA-N 0 0 457.983 4.560 50 30 JJEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C(C)(C)C)CC2 ZINC000037604108 569798305 /nfs/dbraw/zinc/79/83/05/569798305.db2.gz CPDOKCNKVYLQKL-RPWUZVMVSA-N 0 0 452.570 4.806 50 30 JJEARN C=CCNC(=O)c1coc(COc2ccc3c(c2)[C@H](c2ccc(F)cc2)N(C(=O)CC(C)C)CC3)n1 ZINC000037604933 569798646 /nfs/dbraw/zinc/79/86/46/569798646.db2.gz IPYXKRRBSBNLRW-MHZLTWQESA-N 0 0 491.563 4.829 50 30 JJEARN C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1cccc(C)c1)N(C(=O)c1ccccc1)CC2 ZINC000037606143 569798829 /nfs/dbraw/zinc/79/88/29/569798829.db2.gz PDRVBCBQLQBRPE-KDYSTLNUSA-N 0 0 454.570 4.852 50 30 JJEARN C=CCNC(=O)c1csc(COc2ccc3c(c2)[C@H](c2cccc(C)c2)N(C(=O)CC)CC3)n1 ZINC000037606115 569798907 /nfs/dbraw/zinc/79/89/07/569798907.db2.gz FMYZLKWVIGUODZ-SANMLTNESA-N 0 0 475.614 4.830 50 30 JJEARN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(O)cc1 ZINC000102169110 569810417 /nfs/dbraw/zinc/81/04/17/569810417.db2.gz YOCKGNCSWLXDHE-IUKMQXEJSA-N 0 0 472.541 4.752 50 30 JJEARN O=C([O-])c1ccc(NC(=[NH+]Cc2ccc(F)cc2)N2CCN(c3ccccc3Cl)CC2)cc1 ZINC000102590602 569814458 /nfs/dbraw/zinc/81/44/58/569814458.db2.gz GYTGLUPMJZWPIZ-UHFFFAOYSA-N 0 0 466.944 4.777 50 30 JJEARN CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1)[C@H](C)c1ccc(C#N)cc1 ZINC000040135385 569817402 /nfs/dbraw/zinc/81/74/02/569817402.db2.gz NMCIXNDCYVBTAB-HXUWFJFHSA-N 0 0 455.562 4.868 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102860587 569824827 /nfs/dbraw/zinc/82/48/27/569824827.db2.gz VUHYGELJMZJCDW-GHNGSUTGSA-N 0 0 456.545 4.552 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102876170 569826465 /nfs/dbraw/zinc/82/64/65/569826465.db2.gz OMKKWMFWKTZHOM-NHFXJNLRSA-N 0 0 464.345 4.769 50 30 JJEARN CCCCCCCCCCC(=O)N1CCN(c2cc(S(=O)(=O)N(CC)CC)ccc2OC)CC1 ZINC000102998946 569831234 /nfs/dbraw/zinc/83/12/34/569831234.db2.gz GFGRPKYJKAWGNT-UHFFFAOYSA-N 0 0 495.730 4.905 50 30 JJEARN CCCCCCCCC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccc(F)cc2)C1 ZINC000103082691 569832662 /nfs/dbraw/zinc/83/26/62/569832662.db2.gz OLERZHREBJDJST-ICDZXHCJSA-N 0 0 487.660 4.972 50 30 JJEARN CCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCCNC(=O)c1ccc(F)cc1 ZINC000103143989 569833379 /nfs/dbraw/zinc/83/33/79/569833379.db2.gz UOMKTRSUACMNKT-QHCPKHFHSA-N 0 0 461.622 4.584 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(CC)cc2)cc1C ZINC000103143769 569833388 /nfs/dbraw/zinc/83/33/88/569833388.db2.gz QNLMBIMWTXPWOS-NXLSWJSLSA-N 0 0 451.563 4.804 50 30 JJEARN CCCCCCCC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccc(F)cc2)C1 ZINC000103208673 569833750 /nfs/dbraw/zinc/83/37/50/569833750.db2.gz GUUNFOPPBCMIFI-GMKZXUHWSA-N 0 0 473.633 4.582 50 30 JJEARN CCCCCCCC(=O)N1CCC(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2C)CC1 ZINC000103206435 569833771 /nfs/dbraw/zinc/83/37/71/569833771.db2.gz TTYNNGXKANLNLI-JWQCQUIFSA-N 0 0 469.670 4.751 50 30 JJEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cn(CC(N)=O)c3c2cccc3CC)C1=O ZINC000103846584 569838574 /nfs/dbraw/zinc/83/85/74/569838574.db2.gz MADZBMMGJIWKPJ-FYJGNVAPSA-N 0 0 489.597 4.541 50 30 JJEARN COc1ccc(CC/N=C\c2[nH]c3ccccc3c2OS(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000103852659 569838598 /nfs/dbraw/zinc/83/85/98/569838598.db2.gz OPAXPEYWYDRYOV-PKAZHMFMSA-N 0 0 478.570 4.923 50 30 JJEARN COc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)ccc1O ZINC000044858737 569839358 /nfs/dbraw/zinc/83/93/58/569839358.db2.gz XGFPDTPZWIZOAQ-DEOSSOPVSA-N 0 0 472.545 4.816 50 30 JJEARN COc1ccc(OC)c([C@H]2c3c(=O)[nH]c(-c4ccccc4)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000044974116 569839824 /nfs/dbraw/zinc/83/98/24/569839824.db2.gz XMFXBCMWEOVANN-OAQYLSRUSA-N 0 0 457.530 4.655 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000104006096 569839855 /nfs/dbraw/zinc/83/98/55/569839855.db2.gz RYEZUCOQTXXEAO-NSOCNUKWSA-N 0 0 499.563 4.692 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000104008376 569839911 /nfs/dbraw/zinc/83/99/11/569839911.db2.gz FQJSNKIXTNWOIX-HUPAGYGUSA-N 0 0 493.600 4.893 50 30 JJEARN O=c1c(C=[NH+]CCCO)c(CSc2ccc(Cl)cc2)[n-]n1-c1nc2ccccc2s1 ZINC000104302683 569845099 /nfs/dbraw/zinc/84/50/99/569845099.db2.gz PYNRMZGEQHBPSH-FSJBWODESA-N 0 0 458.996 4.935 50 30 JJEARN CCCCCCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(C)cc2)[C@H](C)CC)C[C@H]1C ZINC000104901047 569846769 /nfs/dbraw/zinc/84/67/69/569846769.db2.gz KQFGJLKHMDWPKO-TZBSWOFLSA-N 0 0 457.659 4.559 50 30 JJEARN COc1cc(C(=O)/C(=C\c2ccc3c(c2)OCCO3)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000051065496 569850478 /nfs/dbraw/zinc/85/04/78/569850478.db2.gz BVTSSOVTTCRUBH-LDADJPATSA-N 0 0 472.497 4.783 50 30 JJEARN Cc1c[nH]c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc(-c3cccc(CC#N)c3)c12 ZINC000143157631 569867642 /nfs/dbraw/zinc/86/76/42/569867642.db2.gz BCFKACXAIBEPKR-UHFFFAOYSA-N 0 0 455.541 4.634 50 30 in-vitro JJEARN CC(C)CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000169677164 569868551 /nfs/dbraw/zinc/86/85/51/569868551.db2.gz GYGVEAKNHYOYNU-URXFXBBRSA-N 0 0 470.539 4.607 50 30 JJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000169693491 569871449 /nfs/dbraw/zinc/87/14/49/569871449.db2.gz ZZTRMSHAVDWZQF-BDPNPCRPSA-N 0 0 480.388 4.948 50 30 JJEARN COc1ccc(-c2csc(C3=C(N)N([C@@H](c4nc5ccccc5[nH]4)C(C)C)CC3=O)n2)cc1 ZINC000218303949 569883241 /nfs/dbraw/zinc/88/32/41/569883241.db2.gz RISJUGDJQCTYHA-JOCHJYFZSA-N 0 0 459.575 4.604 50 30 JJEARN COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@](C#N)(C(N)=O)[C@@H]3C=Cc4ccccc4N23)c1 ZINC000230057022 570044035 /nfs/dbraw/zinc/04/40/35/570044035.db2.gz CLMCMPHMONETGC-HQQJGFCBSA-N 0 0 483.955 4.595 50 30 JJEARN N#Cc1c2c(sc1N1C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccco4)[C@H]3C1=O)CCCC2 ZINC000238923648 570047821 /nfs/dbraw/zinc/04/78/21/570047821.db2.gz PEKOAXRGSBGSSR-NJDAHSKKSA-N 0 0 479.945 4.796 50 30 JJEARN CCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21 ZINC000245230504 570056630 /nfs/dbraw/zinc/05/66/30/570056630.db2.gz SXPWDRWOCRTUDU-AQKHVRLOSA-N 0 0 465.631 4.708 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC[C@H]1CCCO1)[C@H]2c1ccccc1 ZINC000245239695 570057868 /nfs/dbraw/zinc/05/78/68/570057868.db2.gz LSWMWHPQOAHPSL-HRFSGMKKSA-N 0 0 459.590 4.598 50 30 JJEARN N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000245255188 570059870 /nfs/dbraw/zinc/05/98/70/570059870.db2.gz FZEQXOVUSCGIDA-ZOJNDGCKSA-N 0 0 471.919 4.725 50 30 JJEARN C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1CN1CCCC[C@H]1C ZINC000245325499 570064223 /nfs/dbraw/zinc/06/42/23/570064223.db2.gz AGSSNBZLRHGIIR-VFNWGFHPSA-N 0 0 466.409 4.937 50 30 JJEARN C=CCC[C@H](O)C[N@@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000245330436 570066708 /nfs/dbraw/zinc/06/67/08/570066708.db2.gz YOJQSMOGKGNHNX-LADGPHEKSA-N 0 0 470.679 4.909 50 30 JJEARN CCOC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)C(C)(C)C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000248246199 570076606 /nfs/dbraw/zinc/07/66/06/570076606.db2.gz HCYYIRCJIHTTLP-MTPWMDRRSA-N 0 0 473.529 4.651 50 30 JJEARN Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(C[C@H]2CCCO2)C1=O ZINC000252327489 570079938 /nfs/dbraw/zinc/07/99/38/570079938.db2.gz FIMSURPGNXQAAE-XNIFAAPXSA-N 0 0 463.603 4.615 50 30 JJEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)c1C#N ZINC000252444041 570080654 /nfs/dbraw/zinc/08/06/54/570080654.db2.gz VKHIJXHAUHUXST-VQTJNVASSA-N 0 0 477.634 4.583 50 30 JJEARN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(OC)cc3)N(CC)C2=O)cc1Cl ZINC000252597087 570084638 /nfs/dbraw/zinc/08/46/38/570084638.db2.gz CPAQJKLPGIRODL-QUXILYDTSA-N 0 0 474.966 4.914 50 30 JJEARN COc1cc(C=NN2C(=O)/C(=C/c3cc(OC)c(O)cc3Cl)SC2=S)c(Cl)cc1O ZINC000252600567 570085040 /nfs/dbraw/zinc/08/50/40/570085040.db2.gz DSLWNXGZJGUNFS-COHLWBPWSA-N 0 0 485.370 4.657 50 30 JJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)c(Cl)cc2OC)SC1=Nc1ccccc1 ZINC000252601276 570085099 /nfs/dbraw/zinc/08/50/99/570085099.db2.gz DYZSHWCXFBJPGS-LJQANCHMSA-N 0 0 459.955 4.504 50 30 JJEARN CCN1C(=O)/C(=C2\C=Cc3ccccc3N2CC)SC1=Nc1ccc(N2CCOCC2)cc1 ZINC000252601392 570085149 /nfs/dbraw/zinc/08/51/49/570085149.db2.gz DZLDKAIJFRXDSX-GBDCQKQRSA-N 0 0 460.603 4.871 50 30 JJEARN CCN1c2cc(C3=NNC(=O)CC3)ccc2/C(=C\NN=C(C)c2ccc(-c3ccccc3)cc2)C1=O ZINC000252606117 570085455 /nfs/dbraw/zinc/08/54/55/570085455.db2.gz GPPZQZQWOJJMGH-OERYXMESSA-N 0 0 477.568 4.689 50 30 JJEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2OC)SC1=Nc1cccc(C(F)(F)F)c1 ZINC000252608811 570085905 /nfs/dbraw/zinc/08/59/05/570085905.db2.gz HNKHDIJIUZSFCJ-KRWDZBQOSA-N 0 0 451.470 4.694 50 30 JJEARN COCCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)SC1=Nc1ccccc1 ZINC000252613923 570086451 /nfs/dbraw/zinc/08/64/51/570086451.db2.gz JEUAYJQQAYWOOZ-OOBWJGTRSA-N 0 0 487.581 4.955 50 30 JJEARN Cc1cccc(NC(=O)C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2c[nH]c3ccccc23)c1 ZINC000252621879 570087445 /nfs/dbraw/zinc/08/74/45/570087445.db2.gz NIYCUNWIXLDQOA-UHFFFAOYSA-N 0 0 458.434 4.748 50 30 JJEARN Cc1cc(C)n(-c2nc(N=NCc3ccccc3)nc(Nc3ccc(Br)cc3)n2)n1 ZINC000252623161 570087663 /nfs/dbraw/zinc/08/76/63/570087663.db2.gz OLIVAIOALJXEJA-UHFFFAOYSA-N 0 0 463.343 4.626 50 30 JJEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(N=C(C)c3ccc(Br)s3)C(=N)S2)c1 ZINC000252622888 570087669 /nfs/dbraw/zinc/08/76/69/570087669.db2.gz OEWUZNUANBLQKB-HNNXBMFYSA-N 0 0 495.424 4.541 50 30 JJEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(N=C(C)c3ccc(Br)s3)C(=N)S2)c1 ZINC000252622889 570087703 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/nfs/dbraw/zinc/39/18/32/194391832.db2.gz ITIWYRDLVATCBT-UHFFFAOYSA-N 0 0 488.136 4.762 50 30 JJEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000004624812 194392824 /nfs/dbraw/zinc/39/28/24/194392824.db2.gz ZKLCXQIXWRJBCH-FQRUVTKNSA-N 0 0 459.542 4.976 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1C ZINC000004762645 194396296 /nfs/dbraw/zinc/39/62/96/194396296.db2.gz WXDJXEXZWGNSJB-OUPRXKBMSA-N 0 0 465.590 4.874 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000008413955 194442932 /nfs/dbraw/zinc/44/29/32/194442932.db2.gz JHXAZAQEGNAREI-QFIPXVFZSA-N 0 0 482.378 4.849 50 30 JJEARN CCC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(=O)CC)n2c(nnc2C2CCCCC2)S1 ZINC000008601817 194467230 /nfs/dbraw/zinc/46/72/30/194467230.db2.gz ONKVPIUAKUUBNM-UHFFFAOYSA-N 0 0 455.540 4.562 50 30 JJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)Nc1ccc(Br)cc1-2 ZINC000009601916 194804754 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454.393 4.716 50 30 JJEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ncc(Cl)cc1Cl)sc1c2CCCC1 ZINC000012621112 195056799 /nfs/dbraw/zinc/05/67/99/195056799.db2.gz WIYCFTXHFDPHPS-UHFFFAOYSA-N 0 0 481.430 4.955 50 30 JJEARN CSc1ncc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)n1-c1ccc(F)cc1 ZINC000012823399 195150395 /nfs/dbraw/zinc/15/03/95/195150395.db2.gz KXFGBZSFXUYORI-UHFFFAOYSA-N 0 0 495.580 4.934 50 30 JJEARN N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)cc1 ZINC000057472736 195342600 /nfs/dbraw/zinc/34/26/00/195342600.db2.gz BSJDOEHZFWCWRG-UHFFFAOYSA-N 0 0 460.946 4.701 50 30 JJEARN CCCCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCCC2)SC1=S ZINC000095927323 129937088 /nfs/dbraw/zinc/93/70/88/129937088.db2.gz HIIGAYJAIOFGLK-ZPHPHTNESA-N 0 0 470.664 4.856 50 30 JJEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)ccc1OC(C)C ZINC000102377723 130124838 /nfs/dbraw/zinc/12/48/38/130124838.db2.gz RJDNMABUOIBSJK-NXLSWJSLSA-N 0 0 487.512 4.707 50 30 JJEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1 ZINC000102494512 130149265 /nfs/dbraw/zinc/14/92/65/130149265.db2.gz JWXPCOHLRUPHGO-CZNAVJSXSA-N 0 0 497.551 4.876 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102499282 130153603 /nfs/dbraw/zinc/15/36/03/130153603.db2.gz VVQHZMUVBHCABF-IUKMQXEJSA-N 0 0 489.572 4.581 50 30 JJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000102512940 130166841 /nfs/dbraw/zinc/16/68/41/130166841.db2.gz IVSQCNDTPMWTQE-NXLSWJSLSA-N 0 0 459.546 4.527 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102516868 130169973 /nfs/dbraw/zinc/16/99/73/130169973.db2.gz KTOQKVFXMNJCGO-ZHHPLPSFSA-N 0 0 479.964 4.837 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000102519685 130172761 /nfs/dbraw/zinc/17/27/61/130172761.db2.gz IHYQIHPNTLEZLY-MOBKVPTQSA-N 0 0 494.569 4.889 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccccc3F)ccc2O1 ZINC000102543115 130199552 /nfs/dbraw/zinc/19/95/52/130199552.db2.gz ANJPYHLEOFUADH-IIHDFJPDSA-N 0 0 457.501 4.814 50 30 JJEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102548140 130201988 /nfs/dbraw/zinc/20/19/88/130201988.db2.gz OQUXRWFKHIQTGW-IUKMQXEJSA-N 0 0 488.540 4.508 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000102555608 130205404 /nfs/dbraw/zinc/20/54/04/130205404.db2.gz IEUPNFNVKXWNRZ-IUKMQXEJSA-N 0 0 488.540 4.508 50 30 JJEARN CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1OCC ZINC000102558011 130207312 /nfs/dbraw/zinc/20/73/12/130207312.db2.gz KZIMRRVIFWXGSF-CHVDNLQBSA-N 0 0 450.535 4.715 50 30 JJEARN CCCOc1c(OC)cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 ZINC000102558363 130207376 /nfs/dbraw/zinc/20/73/76/130207376.db2.gz YOEYAEOKPLRTHV-AECOYVPUSA-N 0 0 450.535 4.715 50 30 JJEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102558848 130208281 /nfs/dbraw/zinc/20/82/81/130208281.db2.gz AKIOIELHENSJLE-IUKMQXEJSA-N 0 0 489.524 4.852 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC(C)C)c(OC)c1 ZINC000102559492 130208577 /nfs/dbraw/zinc/20/85/77/130208577.db2.gz BIVNNKYGOZFJEW-LIAVLPADSA-N 0 0 450.535 4.713 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000102641553 130228601 /nfs/dbraw/zinc/22/86/01/130228601.db2.gz OASQPLKHQBJACQ-NEMSTITPSA-N 0 0 457.501 4.814 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000102705591 130251470 /nfs/dbraw/zinc/25/14/70/130251470.db2.gz QCFFJNMTZAFAFV-NHFXJNLRSA-N 0 0 492.553 4.572 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000102708641 130254738 /nfs/dbraw/zinc/25/47/38/130254738.db2.gz BMRSRZKRIBVYID-ZHHPLPSFSA-N 0 0 462.502 4.750 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102729901 130273793 /nfs/dbraw/zinc/27/37/93/130273793.db2.gz VKZIXKMYQOUOSA-ZHHPLPSFSA-N 0 0 462.502 4.715 50 30 JJEARN C=CCOc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000102752425 130291036 /nfs/dbraw/zinc/29/10/36/130291036.db2.gz FAGWXHRYXJSUFW-IEUSDUHPSA-N 0 0 450.579 4.567 50 30 JJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102858297 130328241 /nfs/dbraw/zinc/32/82/41/130328241.db2.gz AJFZFSLIYBKMLQ-NHFXJNLRSA-N 0 0 452.304 4.972 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000102862149 130333924 /nfs/dbraw/zinc/33/39/24/130333924.db2.gz ZNLCJCZCLXFBBP-AMKIGSDESA-N 0 0 485.536 4.649 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc(Br)c1 ZINC000102868093 130341398 /nfs/dbraw/zinc/34/13/98/130341398.db2.gz JGPUVRFWWJTINS-MRJHHRETSA-N 0 0 488.378 4.695 50 30 JJEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)ccc1OCc1ccccc1 ZINC000102877377 130350370 /nfs/dbraw/zinc/35/03/70/130350370.db2.gz LPAZTFOVSSRQOA-ONQGDUAMSA-N 0 0 491.547 4.986 50 30 JJEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1 ZINC000102882921 130362075 /nfs/dbraw/zinc/36/20/75/130362075.db2.gz BKCHLSYGGQTVRH-ONDFOOFZSA-N 0 0 479.573 4.647 50 30 JJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102883148 130362791 /nfs/dbraw/zinc/36/27/91/130362791.db2.gz NDSBMUPGQDQVRK-SBXHHDGASA-N 0 0 458.514 4.501 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102883290 130363072 /nfs/dbraw/zinc/36/30/72/130363072.db2.gz BHJPCBQIGYUWNA-JEFHYQBXSA-N 0 0 460.917 4.680 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102883293 130363122 /nfs/dbraw/zinc/36/31/22/130363122.db2.gz BHJPCBQIGYUWNA-NMSSPVSYSA-N 0 0 460.917 4.680 50 30 JJEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000102883983 130364910 /nfs/dbraw/zinc/36/49/10/130364910.db2.gz DYJDUUALCISIQM-CZNAVJSXSA-N 0 0 485.536 4.521 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(Br)cn3)[C@H]2c2ccccc2)cc1 ZINC000102892390 130374131 /nfs/dbraw/zinc/37/41/31/130374131.db2.gz IAEHSKROKRMOSW-MRJHHRETSA-N 0 0 479.330 4.869 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1)c1ccc(OCc2ccccc2)cc1 ZINC000102895745 130377941 /nfs/dbraw/zinc/37/79/41/130377941.db2.gz MFDIIUPDPFRGOW-CJJGVWJISA-N 0 0 477.520 4.678 50 30 JJEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000102896813 130378773 /nfs/dbraw/zinc/37/87/73/130378773.db2.gz BRNBPGGKUWMNOT-IUKMQXEJSA-N 0 0 472.541 4.747 50 30 JJEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 ZINC000102896606 130378849 /nfs/dbraw/zinc/37/88/49/130378849.db2.gz WZCFADFLHRZCFW-NXLSWJSLSA-N 0 0 475.928 4.776 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000102926480 130398113 /nfs/dbraw/zinc/39/81/13/130398113.db2.gz KLFDLJOKNIHHKS-OTQMSCLFSA-N 0 0 455.510 4.641 50 30 JJEARN C#CCOC[C@@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307521 518304834 /nfs/dbraw/zinc/30/48/34/518304834.db2.gz BTHVGHDDTUWKNV-QHCPKHFHSA-N 0 0 489.547 4.624 50 30 JJEARN C#CCOC[C@@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308377 518305152 /nfs/dbraw/zinc/30/51/52/518305152.db2.gz OHNBSUGWWFTMAX-DEOSSOPVSA-N 0 0 471.557 4.579 50 30 JJEARN C#CCOc1c(Br)cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1OC ZINC000015010748 518315605 /nfs/dbraw/zinc/31/56/05/518315605.db2.gz BDWUPGVAHWUDAG-RGEXLXHISA-N 0 0 488.428 4.914 50 30 JJEARN C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)cc1Cl ZINC000009295961 518321369 /nfs/dbraw/zinc/32/13/69/518321369.db2.gz BGMSXWGWYKHPJJ-ZHZULCJRSA-N 0 0 481.957 4.522 50 30 JJEARN C#CCOc1ccc(Br)cc1/C=C1\SC(=S)N(CCc2ccccc2)C1=O ZINC000012342719 518322031 /nfs/dbraw/zinc/32/20/31/518322031.db2.gz ILUOYDUCSJOBHQ-RGEXLXHISA-N 0 0 458.402 4.905 50 30 JJEARN C#CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)cc1 ZINC000020891466 518328211 /nfs/dbraw/zinc/32/82/11/518328211.db2.gz DYYKTGQRPJRUGD-VWLOTQADSA-N 0 0 481.581 4.733 50 30 JJEARN C#CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C(=O)OC)cc2)N(C)C1=O ZINC000012465759 518331904 /nfs/dbraw/zinc/33/19/04/518331904.db2.gz QXUABWONEVRRSL-BVGVAWRYSA-N 0 0 456.523 4.872 50 30 JJEARN CC(=O)c1ccc(NC(=NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)cc1 ZINC000006235114 518343709 /nfs/dbraw/zinc/34/37/09/518343709.db2.gz LEAWXCMNZFNWMF-UHFFFAOYSA-N 0 0 457.349 4.899 50 30 JJEARN c1ccc(COc2ccccc2CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000033089256 518376703 /nfs/dbraw/zinc/37/67/03/518376703.db2.gz QJCVUIASTSBOHM-VFCFBJKWSA-N 0 0 471.609 4.877 50 30 JJEARN C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1Cc1ccccc1 ZINC000002619861 518625076 /nfs/dbraw/zinc/62/50/76/518625076.db2.gz LJDUPFDJQWIBCG-UHFFFAOYSA-N 0 0 456.637 4.692 50 30 JJEARN C=C1[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@H]1C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000011852616 518668121 /nfs/dbraw/zinc/66/81/21/518668121.db2.gz NMKQPDLCRHIHFC-NSOVKSMOSA-N 0 0 456.630 4.751 50 30 JJEARN C=CCC(CC=C)(CNC(=O)C(=O)Nc1ccc(Br)cc1)c1ccc(OC)c(OC)c1 ZINC000008613101 518686451 /nfs/dbraw/zinc/68/64/51/518686451.db2.gz VCUKJZLGQINLOC-UHFFFAOYSA-N 0 0 487.394 4.611 50 30 JJEARN C=CCN(C(=O)COc1ccc2ccccc2c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000021838402 518734119 /nfs/dbraw/zinc/73/41/19/518734119.db2.gz JUVJYVKZNXYQTP-UHFFFAOYSA-N 0 0 478.595 4.965 50 30 JJEARN C=CCN(CC(=O)N(Cc1sccc1C)Cc1ccc2c(c1)OCO2)C(=O)c1ccc(C)cc1 ZINC000035808146 518745696 /nfs/dbraw/zinc/74/56/96/518745696.db2.gz FNPAEABAAQQPBA-UHFFFAOYSA-N 0 0 476.598 4.951 50 30 JJEARN C=CCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C(=O)c1cc(OC)cc(OC)c1 ZINC000035798860 518745822 /nfs/dbraw/zinc/74/58/22/518745822.db2.gz XIKMDMBACSMMOT-UHFFFAOYSA-N 0 0 478.614 4.931 50 30 JJEARN C=CCN(CC(=O)N(Cc1sccc1C)Cc1ccc2c(c1)OCO2)C(=O)CC(C)(C)C ZINC000035808147 518746431 /nfs/dbraw/zinc/74/64/31/518746431.db2.gz CCSLNPNOBNAIFR-UHFFFAOYSA-N 0 0 456.608 4.765 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)NC(C)C ZINC000036122297 518749411 /nfs/dbraw/zinc/74/94/11/518749411.db2.gz DAIIBYKIQGLJDI-QHCPKHFHSA-N 0 0 469.651 4.982 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)C1CC1 ZINC000036117123 518752162 /nfs/dbraw/zinc/75/21/62/518752162.db2.gz DHQRDPZCPSXFIZ-HSZRJFAPSA-N 0 0 452.620 4.801 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C(=O)c1ccc(OC)cc1 ZINC000036122141 518752689 /nfs/dbraw/zinc/75/26/89/518752689.db2.gz BZJVPRZGKQCHPT-DEOSSOPVSA-N 0 0 490.625 4.898 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)Cc1ccccc1 ZINC000036121811 518753914 /nfs/dbraw/zinc/75/39/14/518753914.db2.gz MFHZPHNVGKFKMK-XMMPIXPASA-N 0 0 478.589 4.649 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)Cc1ccccc1 ZINC000036309007 518754400 /nfs/dbraw/zinc/75/44/00/518754400.db2.gz OIZHXNLGSUXXDG-SHQCIBLASA-N 0 0 490.669 4.653 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(=O)c1cccc(OC)c1 ZINC000036122156 518755167 /nfs/dbraw/zinc/75/51/67/518755167.db2.gz SEYRGZPVQMTYRL-XMMPIXPASA-N 0 0 490.625 4.898 50 30 JJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(=O)NC(C)(C)C ZINC000036124073 518755522 /nfs/dbraw/zinc/75/55/22/518755522.db2.gz LOEFQYOUYDEJNG-HXUWFJFHSA-N 0 0 455.624 4.557 50 30 JJEARN C=CCN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000003355652 518756234 /nfs/dbraw/zinc/75/62/34/518756234.db2.gz GZXUHOYQHYCFAP-UHFFFAOYSA-N 0 0 464.937 4.542 50 30 JJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(F)cc1)C(=O)c1ccccc1 ZINC000036044887 518759379 /nfs/dbraw/zinc/75/93/79/518759379.db2.gz DKGPDUOJGWKSDE-UHFFFAOYSA-N 0 0 454.505 4.945 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C(=O)C1CCCC1 ZINC000036039683 518793130 /nfs/dbraw/zinc/79/31/30/518793130.db2.gz ROFCBADCNMFXTM-UHFFFAOYSA-N 0 0 457.640 4.526 50 30 JJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C(=O)CC(C)(C)C ZINC000036039682 518793684 /nfs/dbraw/zinc/79/36/84/518793684.db2.gz SELZOJZYUDODJU-UHFFFAOYSA-N 0 0 459.656 4.772 50 30 JJEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1cc(Br)ccc1Cl ZINC000009667397 518798057 /nfs/dbraw/zinc/79/80/57/518798057.db2.gz VXBVGUCQDYLLNG-UHFFFAOYSA-N 0 0 492.757 4.998 50 30 JJEARN C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2ncc(C)s2)ccc1Cl ZINC000010555996 518813094 /nfs/dbraw/zinc/81/30/94/518813094.db2.gz MXBJPCHFJSCCGH-UHFFFAOYSA-N 0 0 465.959 4.878 50 30 JJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(OC)c(Cl)c2)c1 ZINC000009671242 518818977 /nfs/dbraw/zinc/81/89/77/518818977.db2.gz UKEYSUFKMXDDRS-UHFFFAOYSA-N 0 0 456.951 4.982 50 30 JJEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCCCC2)c1 ZINC000009987899 518820555 /nfs/dbraw/zinc/82/05/55/518820555.db2.gz OSXRFFKPQDOWRF-UHFFFAOYSA-N 0 0 462.999 4.792 50 30 JJEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C#N)c2)c1 ZINC000009984208 518820779 /nfs/dbraw/zinc/82/07/79/518820779.db2.gz LHYYBSDDFAUFCX-UHFFFAOYSA-N 0 0 481.961 4.854 50 30 JJEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCC(C)C)c1 ZINC000003559972 518821111 /nfs/dbraw/zinc/82/11/11/518821111.db2.gz ZVMNIZGAUGWGPD-UHFFFAOYSA-N 0 0 450.988 4.506 50 30 JJEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2)c1 ZINC000003480627 518821261 /nfs/dbraw/zinc/82/12/61/518821261.db2.gz LRADBBKUESIVOK-UHFFFAOYSA-N 0 0 470.978 4.660 50 30 JJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S/C1=N\c1nccs1 ZINC000009970917 518846158 /nfs/dbraw/zinc/84/61/58/518846158.db2.gz FWCXMTXMXZCFQF-PXSOVCGPSA-N 0 0 474.917 4.962 50 30 JJEARN C=CCN1C2=C(C(=O)N(CCc3ccccc3)C2)[C@@H](c2cccc(OCc3ccccc3)c2)NC1=O ZINC000035834670 518856067 /nfs/dbraw/zinc/85/60/67/518856067.db2.gz PQWFLGNZKPUGNS-MUUNZHRXSA-N 0 0 479.580 4.857 50 30 JJEARN C=CCN1c2ccc(Br)cc2/C(=N/NC(=S)Nc2c(C)cccc2CC)C1=O ZINC000003044112 518874489 /nfs/dbraw/zinc/87/44/89/518874489.db2.gz KOIGRWBOFNJYEQ-CLCOLTQESA-N 0 0 457.397 4.543 50 30 JJEARN C=CCN1c2ccc(C(=O)Nc3cc(OC)c(Cl)cc3OC)cc2-c2ccccc2S1(=O)=O ZINC000033271948 518875731 /nfs/dbraw/zinc/87/57/31/518875731.db2.gz JPQXGFVABVOWKL-UHFFFAOYSA-N 0 0 484.961 4.971 50 30 JJEARN C=CCN1c2ccc(C(=O)Nc3cc(Cl)ccc3OC)cc2-c2ccccc2S1(=O)=O ZINC000033271917 518876132 /nfs/dbraw/zinc/87/61/32/518876132.db2.gz UWRVREXTEGOIAF-UHFFFAOYSA-N 0 0 454.935 4.963 50 30 JJEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)C(C)(C)C)CC2 ZINC000037604110 518915659 /nfs/dbraw/zinc/91/56/59/518915659.db2.gz CPDOKCNKVYLQKL-DNQXCXABSA-N 0 0 452.570 4.806 50 30 JJEARN C=CCNC(=O)c1ccc(Sc2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2)nc1 ZINC000033138569 518937204 /nfs/dbraw/zinc/93/72/04/518937204.db2.gz VQSQZOLEOVBSCV-UHFFFAOYSA-N 0 0 479.627 4.828 50 30 JJEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 ZINC000002877160 518941159 /nfs/dbraw/zinc/94/11/59/518941159.db2.gz FCUFFVSSUGXZIH-UHFFFAOYSA-N 0 0 477.586 4.581 50 30 JJEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 ZINC000012363568 518944067 /nfs/dbraw/zinc/94/40/67/518944067.db2.gz CWWRCZUZRJBDQB-NDEPHWFRSA-N 0 0 485.609 4.671 50 30 JJEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1c(C)cc(C)cc1C ZINC000016193363 518970956 /nfs/dbraw/zinc/97/09/56/518970956.db2.gz KPNJCWOYRDPPRZ-DEOSSOPVSA-N 0 0 456.546 4.822 50 30 JJEARN C=CCOC(=O)C1C(C)=Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1ccncc1 ZINC000009290867 518973260 /nfs/dbraw/zinc/97/32/60/518973260.db2.gz MUTABQRNXDUXGI-LJQANCHMSA-N 0 0 453.955 4.637 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302147 518989186 /nfs/dbraw/zinc/98/91/86/518989186.db2.gz GUKFMOOOYCCKOM-QHCPKHFHSA-N 0 0 463.578 4.510 50 30 JJEARN C=CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303658 518990985 /nfs/dbraw/zinc/99/09/85/518990985.db2.gz JHFRZGOUIDOGIP-HSZRJFAPSA-N 0 0 486.012 4.638 50 30 JJEARN C=CCOc1c(OC)cc(Cl)cc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1 ZINC000016312364 519005281 /nfs/dbraw/zinc/00/52/81/519005281.db2.gz VDLLFLZBLCZSEN-OAQYLSRUSA-N 0 0 455.942 4.797 50 30 JJEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc4ccccc4n3c2=O)cc1 ZINC000013204928 519008517 /nfs/dbraw/zinc/00/85/17/519008517.db2.gz SUAQRVNHWYDGSU-KOEQRZSOSA-N 0 0 476.561 4.874 50 30 JJEARN C=CCOc1ccc(-c2nc3s/c(=C/c4ccc(OCCCCCC)c(OC)c4)c(=O)n3n2)cc1 ZINC000033168330 519008565 /nfs/dbraw/zinc/00/85/65/519008565.db2.gz MPQWGCBRAZSNPP-HKOYGPOVSA-N 0 0 491.613 4.898 50 30 JJEARN C=CCOc1ccc(-c2nc3s/c(=C/c4ccc(OCc5ccccc5)c(OC)c4)c(=O)n3n2)cc1 ZINC000033168225 519008929 /nfs/dbraw/zinc/00/89/29/519008929.db2.gz RYTRVXAVHHFQLJ-KOEQRZSOSA-N 0 0 497.576 4.518 50 30 JJEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCc5ccccc5)c(OC)c4)c(=O)n3n2)cc1 ZINC000016736438 519009655 /nfs/dbraw/zinc/00/96/55/519009655.db2.gz RYTRVXAVHHFQLJ-UQQQWYQISA-N 0 0 497.576 4.518 50 30 JJEARN C=CCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 ZINC000020266159 519013905 /nfs/dbraw/zinc/01/39/05/519013905.db2.gz VKAOITIWFDFVDX-PXLXIMEGSA-N 0 0 469.994 4.721 50 30 JJEARN C=CCOc1ccc(Br)cc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1cccc(C)c1 ZINC000016349590 519019272 /nfs/dbraw/zinc/01/92/72/519019272.db2.gz ZZBUJZVNMAYEJG-HXUWFJFHSA-N 0 0 456.340 4.589 50 30 JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)c(C)c1 ZINC000009994516 519021954 /nfs/dbraw/zinc/02/19/54/519021954.db2.gz BQOSDPNSDBTPCR-VWLOTQADSA-N 0 0 470.525 4.742 50 30 JJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000016732239 519023740 /nfs/dbraw/zinc/02/37/40/519023740.db2.gz IJUUZFFHGCKNOJ-RUZDIDTESA-N 0 0 454.526 4.987 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000009461123 519047232 /nfs/dbraw/zinc/04/72/32/519047232.db2.gz DBVRHNVOAAXURH-QHCPKHFHSA-N 0 0 477.948 4.770 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009124425 519048476 /nfs/dbraw/zinc/04/84/76/519048476.db2.gz QRZSIYYMOIGMID-NYHFZMIOSA-N 0 0 474.538 4.814 50 30 JJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2nc3ccc(OC)cc3s2)cc1OC ZINC000033088184 519048660 /nfs/dbraw/zinc/04/86/60/519048660.db2.gz WYUDMRGHCTUVNZ-MRXNPFEDSA-N 0 0 462.531 4.538 50 30 JJEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccccn2)cc1OC ZINC000016736766 519049840 /nfs/dbraw/zinc/04/98/40/519049840.db2.gz QMIIIGNJXSWLCO-DEOSSOPVSA-N 0 0 454.482 4.820 50 30 JJEARN C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(OC)cc2)cc1OC ZINC000020892413 519050329 /nfs/dbraw/zinc/05/03/29/519050329.db2.gz PZNOISCTEYACGU-HSZRJFAPSA-N 0 0 451.548 4.537 50 30 JJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000009350458 519060648 /nfs/dbraw/zinc/06/06/48/519060648.db2.gz CGJVIUKPOVSPJA-WXTAPIANSA-N 0 0 482.536 4.748 50 30 JJEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)c1 ZINC000009158218 519061518 /nfs/dbraw/zinc/06/15/18/519061518.db2.gz BAKDPWZBGABWNN-IBGZPJMESA-N 0 0 465.918 4.921 50 30 JJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009403609 519063046 /nfs/dbraw/zinc/06/30/46/519063046.db2.gz NXNKWYHKCZYFGX-GKVSMKOHSA-N 0 0 471.509 4.946 50 30 JJEARN C=CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(Cc2ccccc2F)C3=O)CC1 ZINC000015066806 519069582 /nfs/dbraw/zinc/06/95/82/519069582.db2.gz KHNBZXAXCVBSHK-UHFFFAOYSA-N 0 0 485.559 4.509 50 30 JJEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccc(Cl)cc1)n2C ZINC000046017395 519072357 /nfs/dbraw/zinc/07/23/57/519072357.db2.gz JACUXRXELPNQRQ-SFHVURJKSA-N 0 0 467.978 4.765 50 30 JJEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccccc1Cl)n2C ZINC000046017272 519073793 /nfs/dbraw/zinc/07/37/93/519073793.db2.gz XNCWHSAYUPFSLR-QGZVFWFLSA-N 0 0 467.978 4.765 50 30 JJEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccccc1OCc1cccc(Cl)c1 ZINC000046017854 519079601 /nfs/dbraw/zinc/07/96/01/519079601.db2.gz VMAGVMWSGFCRJL-SFHVURJKSA-N 0 0 467.978 4.765 50 30 JJEARN C=CCSc1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 ZINC000025180908 519081717 /nfs/dbraw/zinc/08/17/17/519081717.db2.gz ONPTVZOHIFHQSG-UHFFFAOYSA-N 0 0 474.677 4.927 50 30 JJEARN C=CCc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc(OCC)c1OCc1ccccc1C#N ZINC000008396197 519125099 /nfs/dbraw/zinc/12/50/99/519125099.db2.gz PONRQATXKKVVFW-HMAPJEAMSA-N 0 0 461.587 4.684 50 30 JJEARN C=CCn1c(=O)c2ccccc2nc1SCc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2 ZINC000009067014 519161216 /nfs/dbraw/zinc/16/12/16/519161216.db2.gz USXYGXASFKTQKF-UHFFFAOYSA-N 0 0 482.609 4.993 50 30 JJEARN C=CCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OC)cc1)CCCC2 ZINC000009449341 519172225 /nfs/dbraw/zinc/17/22/25/519172225.db2.gz IKWKWMXKUHFTAT-UHFFFAOYSA-N 0 0 497.646 4.705 50 30 JJEARN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc(C)ccc1OC ZINC000002887169 519184075 /nfs/dbraw/zinc/18/40/75/519184075.db2.gz QXJRPLYSTTYIEW-UHFFFAOYSA-N 0 0 452.580 4.708 50 30 JJEARN C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 ZINC000009302676 519187010 /nfs/dbraw/zinc/18/70/10/519187010.db2.gz QDQSYUQPWOBEPV-MRXNPFEDSA-N 0 0 469.636 4.806 50 30 JJEARN C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009699064 519187722 /nfs/dbraw/zinc/18/77/22/519187722.db2.gz ORTRAHBTVXSELN-UHFFFAOYSA-N 0 0 464.547 4.805 50 30 JJEARN C=CCn1c(Cc2csc(NC(=O)Cn3c(C)cc(-c4csc(C)n4)c3C)n2)n[nH]c1=S ZINC000025682145 519194112 /nfs/dbraw/zinc/19/41/12/519194112.db2.gz WPYPGJPPMNXLSD-UHFFFAOYSA-N 0 0 485.664 4.663 50 30 JJEARN C=CCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000010021314 519199637 /nfs/dbraw/zinc/19/96/37/519199637.db2.gz WHGYLSPXSBJEOS-KRWDZBQOSA-N 0 0 478.643 4.808 50 30 JJEARN C=CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)nc2ccccc2c1=O ZINC000009834423 519204864 /nfs/dbraw/zinc/20/48/64/519204864.db2.gz YRKQYFJCQICUPE-HSZRJFAPSA-N 0 0 484.581 4.954 50 30 JJEARN C=CCn1c(SCC(=O)NCc2ccc(OC)cc2)nc2cc(-c3ccccc3)sc2c1=O ZINC000021494375 519208087 /nfs/dbraw/zinc/20/80/87/519208087.db2.gz SUQMIGGXAPCWAH-UHFFFAOYSA-N 0 0 477.611 4.728 50 30 JJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2nc(N(CC)CC)sc2c1=O ZINC000065320071 519211230 /nfs/dbraw/zinc/21/12/30/519211230.db2.gz LNFAQTOMFAWVEW-UHFFFAOYSA-N 0 0 471.652 4.541 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nc2scc(-c3ccco3)c2c1=O ZINC000009125850 519212466 /nfs/dbraw/zinc/21/24/66/519212466.db2.gz GDJWJLWUASGZES-UHFFFAOYSA-N 0 0 483.571 4.652 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2cc(-c3ccccc3)sc2c1=O ZINC000021494368 519213596 /nfs/dbraw/zinc/21/35/96/519213596.db2.gz YJBUITQTYITAGS-UHFFFAOYSA-N 0 0 458.568 4.913 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(OC)cc1 ZINC000002884985 519220567 /nfs/dbraw/zinc/22/05/67/519220567.db2.gz FCVBZYBDACOAFI-UHFFFAOYSA-N 0 0 459.369 4.633 50 30 JJEARN C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1ccccc1F ZINC000001064527 519221240 /nfs/dbraw/zinc/22/12/40/519221240.db2.gz PEKVYHWDHPMOGA-UHFFFAOYSA-N 0 0 454.527 4.566 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1-c1ccccc1OC ZINC000009884059 519223935 /nfs/dbraw/zinc/22/39/35/519223935.db2.gz ZGWDZNOFJCXVDF-UHFFFAOYSA-N 0 0 491.617 4.543 50 30 JJEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000009468008 519228928 /nfs/dbraw/zinc/22/89/28/519228928.db2.gz NNXZZQIOILCNKU-LBPRGKRZSA-N 0 0 469.632 4.891 50 30 JJEARN C=CCn1c(SCCOc2ccc(Br)cc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000009464795 519235676 /nfs/dbraw/zinc/23/56/76/519235676.db2.gz KPVRGEDNPFMTAY-IBGZPJMESA-N 0 0 474.380 4.910 50 30 JJEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc4c5c(cccc53)CC4)C2)cc1 ZINC000012055121 519330977 /nfs/dbraw/zinc/33/09/77/519330977.db2.gz GCSHNECTYFKPQF-XMMPIXPASA-N 0 0 451.566 4.796 50 30 JJEARN CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F ZINC000012402719 519366682 /nfs/dbraw/zinc/36/66/82/519366682.db2.gz IDYFLMJLJOEXSH-VWLOTQADSA-N 0 0 472.507 4.920 50 30 JJEARN CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc21 ZINC000008871175 519764082 /nfs/dbraw/zinc/76/40/82/519764082.db2.gz LDDIYKCZLQRTOP-KBVAKVRCSA-N 0 0 486.620 4.891 50 30 JJEARN CC(C)n1c(SCC(=O)Nc2ccc(C#N)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O ZINC000033114490 519922756 /nfs/dbraw/zinc/92/27/56/519922756.db2.gz BLPXLULAOWZUFU-UHFFFAOYSA-N 0 0 457.559 4.585 50 30 JJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1F ZINC000002792789 519973748 /nfs/dbraw/zinc/97/37/48/519973748.db2.gz MZXFOCQFDIPJPJ-QMHKHESXSA-N 0 0 455.551 4.829 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002806060 520208168 /nfs/dbraw/zinc/20/81/68/520208168.db2.gz UXJMVWSNCRUMAR-ZHRRBRCNSA-N 0 0 452.532 4.971 50 30 JJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020561224 520210951 /nfs/dbraw/zinc/21/09/51/520210951.db2.gz PXCPIHNNBYKNEU-OWOPXTPDSA-N 0 0 466.361 4.560 50 30 JJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000002066315 520228712 /nfs/dbraw/zinc/22/87/12/520228712.db2.gz PNFDFYNCRBKUMD-JOCHJYFZSA-N 0 0 470.522 4.661 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@@H]2c1ccncc1 ZINC000009781069 520258413 /nfs/dbraw/zinc/25/84/13/520258413.db2.gz IPXSLRIYXWGMTI-LJQANCHMSA-N 0 0 462.550 4.797 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@H]2c1ccc(Cl)cc1 ZINC000009504716 520263798 /nfs/dbraw/zinc/26/37/98/520263798.db2.gz WONBMUZINCJVGA-SANMLTNESA-N 0 0 480.008 4.815 50 30 JJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccn1)[C@@H]2[C@H]1CC=CCC1 ZINC000009483107 520264507 /nfs/dbraw/zinc/26/45/07/520264507.db2.gz IJYMGSNQNFMACU-WTYVLRPYSA-N 0 0 470.617 4.998 50 30 JJEARN CC1(C)CC(=O)C2C(=Nc3nc(SCC(=O)c4ccccc4)nn3[C@H]2c2ccc([N+](=O)[O-])cc2)C1 ZINC000020850082 520268409 /nfs/dbraw/zinc/26/84/09/520268409.db2.gz SRNYHJSPBVLYSK-QFIPXVFZSA-N 0 0 489.557 4.819 50 30 JJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)cc2)cc1C ZINC000012487748 520331100 /nfs/dbraw/zinc/33/11/00/520331100.db2.gz QWCMPDSDUTVZMW-DEOSSOPVSA-N 0 0 458.514 4.970 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009273447 520469840 /nfs/dbraw/zinc/46/98/40/520469840.db2.gz HYAGZLUQSRGZFQ-DEOSSOPVSA-N 0 0 458.514 4.658 50 30 JJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000009508048 520470015 /nfs/dbraw/zinc/47/00/15/520470015.db2.gz KQIAPCUWVUBVIR-QHCPKHFHSA-N 0 0 478.501 4.572 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000000654776 520495802 /nfs/dbraw/zinc/49/58/02/520495802.db2.gz KNPVDVDUPWRLSN-RUZDIDTESA-N 0 0 492.528 4.713 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cc(Br)ccc1OC ZINC000002845137 520499406 /nfs/dbraw/zinc/49/94/06/520499406.db2.gz HKNRNDUAZAFPRK-PEBXRYMYSA-N 0 0 486.362 4.975 50 30 JJEARN CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 ZINC000000714598 520527910 /nfs/dbraw/zinc/52/79/10/520527910.db2.gz ZPKAXNDUBVUFAF-QFIPXVFZSA-N 0 0 464.537 4.815 50 30 JJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2cc(OC)c(OC)c(OC)c2)C1=O ZINC000001176371 520537461 /nfs/dbraw/zinc/53/74/61/520537461.db2.gz FMCBQPHJUQEPGB-WOJGMQOQSA-N 0 0 475.950 4.909 50 30 JJEARN CCOC(=O)C1=NN(c2cccc(OC)c2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002431668 520545729 /nfs/dbraw/zinc/54/57/29/520545729.db2.gz IGRUNVAOZKMXLZ-HSZRJFAPSA-N 0 0 469.588 4.810 50 30 JJEARN CCCCN1C(=O)CC[C@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1OC ZINC000021144016 520558146 /nfs/dbraw/zinc/55/81/46/520558146.db2.gz IOZBPYASKSZNSB-DHLKQENFSA-N 0 0 486.534 4.962 50 30 JJEARN CCOc1c(OC)cccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(N(C)C)cc1)C2 ZINC000016392911 520612492 /nfs/dbraw/zinc/61/24/92/520612492.db2.gz DSYZAEZPRASMAA-BCHFMIIMSA-N 0 0 490.600 4.695 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000009437203 520775025 /nfs/dbraw/zinc/77/50/25/520775025.db2.gz ACVSMOPVZLNMLF-OAQYLSRUSA-N 0 0 453.878 4.816 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O ZINC000009246577 520775521 /nfs/dbraw/zinc/77/55/21/520775521.db2.gz WMPHJDNKUVNDMC-QMHKHESXSA-N 0 0 467.949 4.979 50 30 JJEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O ZINC000009762400 520778788 /nfs/dbraw/zinc/77/87/88/520778788.db2.gz BEQQSKJCJFDMOE-DRAMBROLSA-N 0 0 456.926 4.675 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000016731434 520781427 /nfs/dbraw/zinc/78/14/27/520781427.db2.gz OTKOEJVBHPGOPO-QFIPXVFZSA-N 0 0 451.450 4.610 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000009373722 520783946 /nfs/dbraw/zinc/78/39/46/520783946.db2.gz OXIAWAIBRABKKT-MYUZEXMDSA-N 0 0 499.563 4.935 50 30 biogenic JJEARN CCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1ccc(OC)cc1)CC1(CCCCC1)O2 ZINC000020683059 520806094 /nfs/dbraw/zinc/80/60/94/520806094.db2.gz OFDMNXJKSXWTDU-XAYXJRQQSA-N 0 0 497.617 4.813 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1 ZINC000035824089 520822760 /nfs/dbraw/zinc/82/27/60/520822760.db2.gz DMDHAFZYCRVSNC-WXJXEWBDSA-N 0 0 492.641 4.898 50 30 JJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1 ZINC000019781977 520825698 /nfs/dbraw/zinc/82/56/98/520825698.db2.gz QBNARLUTKLOSHB-WAIKUNEKSA-N 0 0 497.975 4.773 50 30 biogenic JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1C ZINC000009072872 520858894 /nfs/dbraw/zinc/85/88/94/520858894.db2.gz GAAUDFBBERMASQ-XMMPIXPASA-N 0 0 483.561 4.503 50 30 JJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000009380363 520859735 /nfs/dbraw/zinc/85/97/35/520859735.db2.gz VTAFDGPKXSCERV-QHCPKHFHSA-N 0 0 482.533 4.697 50 30 JJEARN CCOc1ccc(C(=O)N=C(Nc2ccc(OC)c(OC)c2)N2CCN(c3ccccc3)CC2)cc1 ZINC000015729124 520873758 /nfs/dbraw/zinc/87/37/58/520873758.db2.gz AQLMDPOSSPLQPW-UHFFFAOYSA-N 0 0 488.588 4.533 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009271532 520881097 /nfs/dbraw/zinc/88/10/97/520881097.db2.gz DYNYZJVXPLCZKN-OAQYLSRUSA-N 0 0 464.543 4.950 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009135490 520884365 /nfs/dbraw/zinc/88/43/65/520884365.db2.gz HCIXHNGKGKUQSK-QFIPXVFZSA-N 0 0 494.569 4.959 50 30 JJEARN CCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(Cl)cc4)nc3C#N)CC2)cc1 ZINC000021799604 520898226 /nfs/dbraw/zinc/89/82/26/520898226.db2.gz RWUSMGWDNZSXOV-LFYBBSHMSA-N 0 0 462.937 4.731 50 30 JJEARN CCOC(=O)N[C@](Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)(C(=O)OCC)C(F)(F)F ZINC000002191891 520993771 /nfs/dbraw/zinc/99/37/71/520993771.db2.gz KXSJPHPYRJZJFJ-FKIZINRSSA-N 0 0 475.533 4.750 50 30 JJEARN CCOc1ccc(Cl)cc1/C=N/N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000022364006 521015983 /nfs/dbraw/zinc/01/59/83/521015983.db2.gz FNKLEQGVHSXIHH-IWHMWFFRSA-N 0 0 456.929 4.965 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1OC ZINC000009380511 521239682 /nfs/dbraw/zinc/23/96/82/521239682.db2.gz KGCITHZVQKXDRW-RUZDIDTESA-N 0 0 497.588 4.662 50 30 JJEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC)[C@@H]3c2cccs2)cc1OC ZINC000008430361 521240297 /nfs/dbraw/zinc/24/02/97/521240297.db2.gz NPSVEBMPSUJKIU-FYSMJZIKSA-N 0 0 453.560 4.690 50 30 JJEARN CCOC(=O)[C@](NC(=O)c1c(F)cccc1F)(Nc1ccc(C(F)(F)F)cc1)C(F)(F)F ZINC000003103258 521348562 /nfs/dbraw/zinc/34/85/62/521348562.db2.gz DKFOLVNYULJZIM-QGZVFWFLSA-N 0 0 470.316 4.647 50 30 JJEARN CCCCn1c(SCC(=O)N(CCC#N)c2ccc(OCC)cc2)nnc1[C@@H](CC)N(C)C ZINC000022422768 521370835 /nfs/dbraw/zinc/37/08/35/521370835.db2.gz PLRVQJYRGYFDIY-OAQYLSRUSA-N 0 0 472.659 4.529 50 30 JJEARN CCOC(=O)c1c(N)n(-c2ccccc2)c2c1[C@@H](c1ccc(Br)cc1)[C@H](C#N)C(=N)O2 ZINC000009441388 521407126 /nfs/dbraw/zinc/40/71/26/521407126.db2.gz AIJUYGIGGBWQQW-IRXDYDNUSA-N 0 0 479.334 4.640 50 30 JJEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(C)c(F)c2)NCCc2c(C)nn(CC)c2C)cc1 ZINC000032973250 521480291 /nfs/dbraw/zinc/48/02/91/521480291.db2.gz ZOUMYONBEPZCDL-UHFFFAOYSA-N 0 0 493.583 4.585 50 30 JJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1 ZINC000009110744 521482196 /nfs/dbraw/zinc/48/21/96/521482196.db2.gz XYPZYJIUWYCFNP-HSZRJFAPSA-N 0 0 457.482 4.655 50 30 JJEARN CCOC(=O)c1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000003041274 521517249 /nfs/dbraw/zinc/51/72/49/521517249.db2.gz VEBFOHJRSXRWPE-SLMZUGIISA-N 0 0 492.988 4.754 50 30 JJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000009850700 521533402 /nfs/dbraw/zinc/53/34/02/521533402.db2.gz CHOSNIIZBOBXBQ-VUDXFGETSA-N 0 0 483.924 4.843 50 30 JJEARN CCCn1cc(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2cc(C)cc(C)c2)c(C)n1 ZINC000032973008 521650941 /nfs/dbraw/zinc/65/09/41/521650941.db2.gz QOUKHJREYXABCS-UHFFFAOYSA-N 0 0 463.582 4.634 50 30 JJEARN COc1cc(-c2nc3n(n2)[C@@H](c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=N3)cc(OC)c1OC ZINC000009731804 521906163 /nfs/dbraw/zinc/90/61/63/521906163.db2.gz LAAOVZIZGAEYJK-QFIPXVFZSA-N 0 0 478.524 4.768 50 30 JJEARN COc1cc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)ccc1OC(F)F ZINC000002640380 521934997 /nfs/dbraw/zinc/93/49/97/521934997.db2.gz AMUTXLDLQOWOTN-OQHXTRMZSA-N 0 0 476.501 4.550 50 30 JJEARN COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)ccc1Oc1cc([N+](=O)[O-])ccc1C(F)(F)F ZINC000033291458 521952587 /nfs/dbraw/zinc/95/25/87/521952587.db2.gz GTFPBCFVROAHBZ-CAOOACKPSA-N 0 0 481.408 4.521 50 30 JJEARN COc1cc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)cc(Br)c1O ZINC000015015658 521969159 /nfs/dbraw/zinc/96/91/59/521969159.db2.gz KUMJYZBFGALLHU-ZSOIEALJSA-N 0 0 484.169 4.817 50 30 JJEARN CN(C)S(=O)(=O)c1ccc(C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2cccs2)cc1 ZINC000033684665 521973345 /nfs/dbraw/zinc/97/33/45/521973345.db2.gz PTSKZONAAOTJFD-QINSGFPZSA-N 0 0 463.584 4.747 50 30 JJEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 ZINC000002529637 521990641 /nfs/dbraw/zinc/99/06/41/521990641.db2.gz QTNBIUUUBSVMHA-ZMOGYAJESA-N 0 0 479.341 4.534 50 30 JJEARN COc1cc(Br)c(O)c(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)c1 ZINC000015015656 522023167 /nfs/dbraw/zinc/02/31/67/522023167.db2.gz UWJDSHZSVFXCPN-AUWJEWJLSA-N 0 0 484.169 4.817 50 30 JJEARN COc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1O ZINC000009066063 522027883 /nfs/dbraw/zinc/02/78/83/522027883.db2.gz MTKDBSKXRGMUMR-AUEPDCJTSA-N 0 0 481.412 4.919 50 30 JJEARN COC(=O)c1ccc(COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)c3ccccc3)cc2)cc1 ZINC000009443576 522046672 /nfs/dbraw/zinc/04/66/72/522046672.db2.gz KRVIPXAVEXZGRD-XMMPIXPASA-N 0 0 456.498 4.563 50 30 JJEARN COC(=O)c1ccc(OCC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)c(Br)c1 ZINC000031810333 522141719 /nfs/dbraw/zinc/14/17/19/522141719.db2.gz NISKEDAUWVVKFO-UHFFFAOYSA-N 0 0 465.731 4.523 50 30 JJEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000006135987 522249849 /nfs/dbraw/zinc/24/98/49/522249849.db2.gz GRJZNHLPYSYSJP-NRFANRHFSA-N 0 0 478.346 4.693 50 30 JJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccccc3F)ccc2C1=O ZINC000002402757 522817685 /nfs/dbraw/zinc/81/76/85/522817685.db2.gz RHYZXIANOCRACX-KSEXSDGBSA-N 0 0 450.418 4.687 50 30 JJEARN COc1cc(OC)c([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4C)nn32)cc1OC ZINC000009597500 522832379 /nfs/dbraw/zinc/83/23/79/522832379.db2.gz FGXQAFXDIJUXTH-XMMPIXPASA-N 0 0 492.601 4.927 50 30 JJEARN COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2cccc(OC)c2OC)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000009731796 522839494 /nfs/dbraw/zinc/83/94/94/522839494.db2.gz FDXQQDOGJPCAND-HSZRJFAPSA-N 0 0 490.560 4.638 50 30 JJEARN COc1cc(OC)cc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2C)c1 ZINC000032943072 522842586 /nfs/dbraw/zinc/84/25/86/522842586.db2.gz SWNKJTMZZMCZSW-UHFFFAOYSA-N 0 0 456.546 4.934 50 30 JJEARN COc1cc(OC)cc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2OC)c1 ZINC000032943076 522843493 /nfs/dbraw/zinc/84/34/93/522843493.db2.gz QXTSCTBJABDNNR-UHFFFAOYSA-N 0 0 472.545 4.634 50 30 biogenic JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000651918 522883799 /nfs/dbraw/zinc/88/37/99/522883799.db2.gz OAIKPLMYFBDBTD-ZHRRBRCNSA-N 0 0 452.894 4.783 50 30 JJEARN COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000003664620 522893478 /nfs/dbraw/zinc/89/34/78/522893478.db2.gz CSNDNKVWOBSGNZ-LJQANCHMSA-N 0 0 487.434 4.568 50 30 JJEARN COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000659253 522914696 /nfs/dbraw/zinc/91/46/96/522914696.db2.gz ZNYFCLCHGBSVMS-RUZDIDTESA-N 0 0 461.558 4.791 50 30 JJEARN COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O ZINC000019536337 522917714 /nfs/dbraw/zinc/91/77/14/522917714.db2.gz KEBUZUGVUCPRMP-JOCHJYFZSA-N 0 0 498.373 4.875 50 30 JJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)c(OC)c2)ccc1O ZINC000033321126 522921311 /nfs/dbraw/zinc/92/13/11/522921311.db2.gz WQYMJXQIKFTNOC-FYSMJZIKSA-N 0 0 462.502 4.673 50 30 JJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)c(OC)c2)ccc1O ZINC000033321127 522925079 /nfs/dbraw/zinc/92/50/79/522925079.db2.gz WQYMJXQIKFTNOC-UPCLLVRISA-N 0 0 462.502 4.673 50 30 JJEARN COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000019770371 522954208 /nfs/dbraw/zinc/95/42/08/522954208.db2.gz IRZBQLBKDIJUTD-FNZWTVRRSA-N 0 0 461.558 4.962 50 30 JJEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000009313047 522954503 /nfs/dbraw/zinc/95/45/03/522954503.db2.gz NLMXJSSXCHRBKO-QLXKLKPCSA-N 0 0 485.536 4.545 50 30 biogenic JJEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c(OC)cc1Br ZINC000009559938 522959146 /nfs/dbraw/zinc/95/91/46/522959146.db2.gz MYRYHSYEPLQZLX-CZUORRHYSA-N 0 0 474.326 4.610 50 30 JJEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)c(OC)cc1Br ZINC000016447591 522959205 /nfs/dbraw/zinc/95/92/05/522959205.db2.gz OADROWBLOMLGFM-NVXWUHKLSA-N 0 0 470.363 4.779 50 30 JJEARN COc1cc([C@H]2Nc3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)cc(OC)c1OC ZINC000012409825 522966210 /nfs/dbraw/zinc/96/62/10/522966210.db2.gz DEKWPOHLNHIAFT-YEJXKQKISA-N 0 0 482.924 4.728 50 30 JJEARN COc1ccc(-c2cc(-c3cccs3)nc(SCC(=O)NC[C@H]3CCCO3)c2C#N)cc1 ZINC000006148040 523086726 /nfs/dbraw/zinc/08/67/26/523086726.db2.gz IZQFEOSMRNOKEQ-GOSISDBHSA-N 0 0 465.600 4.745 50 30 JJEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(C)(C)C)n2)cc1OC ZINC000006146164 523104914 /nfs/dbraw/zinc/10/49/14/523104914.db2.gz VMIADRIUFUIIGG-UHFFFAOYSA-N 0 0 453.486 4.663 50 30 JJEARN CC[C@H]1CCc2sc(-c3nnc(SCC(=O)[C@@H](C#N)c4nc(C)cs4)n3C)cc2C1 ZINC000009515964 523207741 /nfs/dbraw/zinc/20/77/41/523207741.db2.gz UBKBHERMBFXTLB-DZGCQCFKSA-N 0 0 457.650 4.792 50 30 JJEARN COC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1/N=C/c1ccccc1O ZINC000033246276 523210380 /nfs/dbraw/zinc/21/03/80/523210380.db2.gz IFBLLVYNSONXNA-HBAGGBEISA-N 0 0 453.336 4.757 50 30 JJEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccc(OC)c(OC)c2)C2C(=O)CC(C)(C)CC2=N3)cc1OC ZINC000009731781 523233720 /nfs/dbraw/zinc/23/37/20/523233720.db2.gz ADCOUAJZFPFULC-XMMPIXPASA-N 0 0 490.560 4.638 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1Cl ZINC000009271990 523279659 /nfs/dbraw/zinc/27/96/59/523279659.db2.gz TVYCLNKWVNOMFJ-HXUWFJFHSA-N 0 0 464.345 4.925 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009020015 523280386 /nfs/dbraw/zinc/28/03/86/523280386.db2.gz UFUAMCPOIBPPKC-QHCPKHFHSA-N 0 0 482.533 4.553 50 30 JJEARN COc1ccc(-n2c(SCC#N)nc3c(sc(=S)n3-c3ccccc3)c2=O)cc1OC ZINC000003018787 523320773 /nfs/dbraw/zinc/32/07/73/523320773.db2.gz LICFLSCIICTBHK-UHFFFAOYSA-N 0 0 468.585 4.600 50 30 JJEARN COc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)c(OC)c1 ZINC000004111623 523464686 /nfs/dbraw/zinc/46/46/86/523464686.db2.gz ZAKYCQCVKIRTES-UHFFFAOYSA-N 0 0 492.941 4.656 50 30 JJEARN COc1ccc(/N=C2/[C@H](N3CCN(C)CC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000033435859 523469934 /nfs/dbraw/zinc/46/99/34/523469934.db2.gz BISRRZAICLUVCV-MSJKFPMMSA-N 0 0 481.040 4.992 50 30 JJEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2C)cc1OC ZINC000032943063 523546266 /nfs/dbraw/zinc/54/62/66/523546266.db2.gz UNYCTNITBJVXFC-UHFFFAOYSA-N 0 0 456.546 4.934 50 30 biogenic JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000009271834 523562286 /nfs/dbraw/zinc/56/22/86/523562286.db2.gz KVOXYABNNIEJRH-JOCHJYFZSA-N 0 0 493.357 4.940 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1F ZINC000016805198 523562964 /nfs/dbraw/zinc/56/29/64/523562964.db2.gz QZMRWZQBDFASHA-OAQYLSRUSA-N 0 0 452.869 4.661 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009272879 523564637 /nfs/dbraw/zinc/56/46/37/523564637.db2.gz JPTUOLUZNVMCJW-HXUWFJFHSA-N 0 0 468.303 4.829 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009272221 523564914 /nfs/dbraw/zinc/56/49/14/523564914.db2.gz PQGLRAJRONZOTN-DEOSSOPVSA-N 0 0 475.497 4.504 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)cc2)cc1OC ZINC000016737070 523565218 /nfs/dbraw/zinc/56/52/18/523565218.db2.gz AACYEBPGWFYKGP-OAQYLSRUSA-N 0 0 453.878 4.729 50 30 JJEARN COc1ccc(C(=O)CSc2nc3n(n2)[C@@H](c2cccs2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000020850805 523592201 /nfs/dbraw/zinc/59/22/01/523592201.db2.gz DTHBWAPNFUGIRI-NRFANRHFSA-N 0 0 480.615 4.981 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(F)cc2)Nc2ccc(Br)cc2)c1C ZINC000032973181 523634985 /nfs/dbraw/zinc/63/49/85/523634985.db2.gz JFRKHXFDJDZSPQ-UHFFFAOYSA-N 0 0 486.389 4.862 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2cc(Cl)ccc2OC)c1C ZINC000032973206 523635596 /nfs/dbraw/zinc/63/55/96/523635596.db2.gz XJOYWEOOYXXQDL-UHFFFAOYSA-N 0 0 453.974 4.622 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C(F)(F)F)cc2)Nc2ccccc2OC)c1C ZINC000032971671 523640088 /nfs/dbraw/zinc/64/00/88/523640088.db2.gz SDWDNWHXDJYZQY-UHFFFAOYSA-N 0 0 473.499 4.945 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(OC)cc1 ZINC000020352161 523661890 /nfs/dbraw/zinc/66/18/90/523661890.db2.gz RFZBILBBJYWSJO-DQLWACAZSA-N 0 0 481.589 4.574 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC(C)C)c(OC)c1 ZINC000014943502 523665109 /nfs/dbraw/zinc/66/51/09/523665109.db2.gz BIVNNKYGOZFJEW-BQNIGPCOSA-N 0 0 450.535 4.713 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(Br)c1 ZINC000012385035 523668704 /nfs/dbraw/zinc/66/87/04/523668704.db2.gz QXIRLBSFTVBOHY-SIJSFFJVSA-N 0 0 471.351 4.689 50 30 JJEARN CN1C(=O)/C(=C\c2ccc(-c3ccc(C#N)cc3)o2)S/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000009261474 523675315 /nfs/dbraw/zinc/67/53/15/523675315.db2.gz BPRQSMHENKSILB-DOGKOTLKSA-N 0 0 470.554 4.889 50 30 JJEARN CN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(I)cc1 ZINC000009122402 523707609 /nfs/dbraw/zinc/70/76/09/523707609.db2.gz HXZLZZSYXBSRGE-VGLIXDPASA-N 0 0 499.761 4.535 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000009380703 523793609 /nfs/dbraw/zinc/79/36/09/523793609.db2.gz IJIGOSDRHKRQKS-LJQANCHMSA-N 0 0 450.318 4.535 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000016731011 523793910 /nfs/dbraw/zinc/79/39/10/523793910.db2.gz MPEOYRADKNDCHY-RUZDIDTESA-N 0 0 491.515 4.638 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccccc1 ZINC000009019856 523794528 /nfs/dbraw/zinc/79/45/28/523794528.db2.gz YAFBJKBLPSXDDE-VWLOTQADSA-N 0 0 457.526 4.799 50 30 JJEARN COc1ccc(C)cc1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O ZINC000003492536 523799708 /nfs/dbraw/zinc/79/97/08/523799708.db2.gz QNNMWZKWMURZJU-UHFFFAOYSA-N 0 0 484.581 4.742 50 30 JJEARN COCCN1C(=O)[C@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1ccccc1 ZINC000016247881 523807923 /nfs/dbraw/zinc/80/79/23/523807923.db2.gz ZUEWVFCMULVBCO-VUDXFGETSA-N 0 0 485.915 4.966 50 30 JJEARN COC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F ZINC000002191886 523827284 /nfs/dbraw/zinc/82/72/84/523827284.db2.gz QCOVOAYRBCLSCG-BIBXISHDSA-N 0 0 485.915 4.671 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000002924224 523969842 /nfs/dbraw/zinc/96/98/42/523969842.db2.gz SVEPZXBGWWNPEV-CJAUYULYSA-N 0 0 497.975 4.605 50 30 biogenic,in-vitro JJEARN COC(=O)[C@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F ZINC000002191795 524006638 /nfs/dbraw/zinc/00/66/38/524006638.db2.gz DQJLUSKHHOWHMY-QKVFXAPYSA-N 0 0 483.512 4.637 50 30 JJEARN COC(=O)[C@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F ZINC000002281905 524006747 /nfs/dbraw/zinc/00/67/47/524006747.db2.gz YPBDGGGCZISJPA-FQEVSTJZSA-N 0 0 485.915 4.816 50 30 JJEARN COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccccc2)cc1 ZINC000009427545 524019756 /nfs/dbraw/zinc/01/97/56/524019756.db2.gz TYCLMNSZMKYKRV-WNMDNWPKSA-N 0 0 475.570 4.864 50 30 JJEARN COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)c1C ZINC000009360194 524021229 /nfs/dbraw/zinc/02/12/29/524021229.db2.gz JBTPRLISMHXIBH-DEOSSOPVSA-N 0 0 487.556 4.715 50 30 JJEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009453285 524052517 /nfs/dbraw/zinc/05/25/17/524052517.db2.gz DZNVPIQAWJAPDM-ASSNKEHSSA-N 0 0 461.543 4.515 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000009312987 524110901 /nfs/dbraw/zinc/11/09/01/524110901.db2.gz KXXAUTXXRHBAEC-WXTAPIANSA-N 0 0 469.537 4.840 50 30 biogenic JJEARN COc1cccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4C)nn32)c1OC ZINC000009597502 524112894 /nfs/dbraw/zinc/11/28/94/524112894.db2.gz DUJIPFDQCZWWMD-JOCHJYFZSA-N 0 0 462.575 4.918 50 30 JJEARN Cc1cccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc3ccccc3c2=O)n1 ZINC000009962673 524139824 /nfs/dbraw/zinc/13/98/24/524139824.db2.gz GOGRHCZSKYBXSW-UHFFFAOYSA-N 0 0 487.610 4.632 50 30 JJEARN C[C@@H]1CCC[N@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(Br)cc4c2OCOC4)O3)C1 ZINC000020647984 524229851 /nfs/dbraw/zinc/22/98/51/524229851.db2.gz NFHBZUFCQQQRSL-FGJCKKKHSA-N 0 0 486.362 4.869 50 30 JJEARN COc1ccccc1-n1c(SCC(=O)[C@H](C#N)c2nc(C)cs2)nnc1-c1cccs1 ZINC000009469807 524302046 /nfs/dbraw/zinc/30/20/46/524302046.db2.gz UEAOTZBXKINDGH-AWEZNQCLSA-N 0 0 467.601 4.738 50 30 JJEARN COc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1OC ZINC000020575682 524379394 /nfs/dbraw/zinc/37/93/94/524379394.db2.gz JWUFLTKFJNSDJG-BKUYFWCQSA-N 0 0 470.572 4.560 50 30 JJEARN Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)C=Cc3ccc4c(c3)OCO4)c3cc(Cl)ccc32)cc1 ZINC000010059185 524432772 /nfs/dbraw/zinc/43/27/72/524432772.db2.gz GXRQGPNCRKJRHK-JWIQXXRHSA-N 0 0 475.928 4.784 50 30 JJEARN C[C@H]1CCc2c(C#N)c(NC(=O)CCc3nc(CSc4nc5ccccc5[nH]4)no3)sc2C1 ZINC000033270712 524433092 /nfs/dbraw/zinc/43/30/92/524433092.db2.gz BRLJIJCAGJGFDS-ZDUSSCGKSA-N 0 0 478.603 4.867 50 30 JJEARN Cc1ccc(CN2C(=O)[C@](O)(CC(=O)C=Cc3ccc4c(c3)OCO4)c3cc(Cl)ccc32)cc1 ZINC000010059186 524433063 /nfs/dbraw/zinc/43/30/63/524433063.db2.gz GXRQGPNCRKJRHK-DIPPXIFJSA-N 0 0 475.928 4.784 50 30 JJEARN Cc1cc(C)cc(NC(=O)c2ccc3c(c2)nc(SCC#N)n(Cc2ccccc2)c3=O)c1 ZINC000009775355 524435772 /nfs/dbraw/zinc/43/57/72/524435772.db2.gz RHMHOAZREVCEDS-UHFFFAOYSA-N 0 0 454.555 4.930 50 30 JJEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNCc3ccccc3Cl)S2(=O)=O)cc1 ZINC000020558838 524485641 /nfs/dbraw/zinc/48/56/41/524485641.db2.gz SFLPIVWIZYCRLI-HZHRSRAPSA-N 0 0 452.963 4.812 50 30 JJEARN Cc1cccc(N2CCN(C(Nc3ccc(C(=O)[O-])cc3)=[NH+]CCc3ccccc3)CC2)c1C ZINC000015782761 524544052 /nfs/dbraw/zinc/54/40/52/524544052.db2.gz HVJVBDPWELZZAI-UHFFFAOYSA-N 0 0 456.590 4.644 50 30 JJEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 ZINC000085959506 524592142 /nfs/dbraw/zinc/59/21/42/524592142.db2.gz BNWHWOXGGIUCAK-PQHDRGKASA-N 0 0 459.571 4.898 50 30 JJEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000009524340 524648499 /nfs/dbraw/zinc/64/84/99/524648499.db2.gz ZEGAMHMMDRANCU-HXUWFJFHSA-N 0 0 458.587 4.966 50 30 JJEARN COc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCC(=O)c3ccccc3)nn21 ZINC000020850154 524747074 /nfs/dbraw/zinc/74/70/74/524747074.db2.gz FCVDQVJZTMTGKF-HSZRJFAPSA-N 0 0 474.586 4.920 50 30 JJEARN COc1ccc(OC)c(-n2c(SCC#N)nc3c(sc(=S)n3-c3ccccc3)c2=O)c1 ZINC000003018728 524798479 /nfs/dbraw/zinc/79/84/79/524798479.db2.gz PCRSNZQSWCOCJR-UHFFFAOYSA-N 0 0 468.585 4.600 50 30 JJEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)c1 ZINC000002154305 524801008 /nfs/dbraw/zinc/80/10/08/524801008.db2.gz HBAXSLUMBKOLCJ-CFRMEGHHSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN COc1ccc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)c(OC)c2)C3)c1 ZINC000033321123 524901036 /nfs/dbraw/zinc/90/10/36/524901036.db2.gz QWWNPMXJFFJWMQ-IZHWHUGBSA-N 0 0 462.502 4.673 50 30 JJEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009356558 524910328 /nfs/dbraw/zinc/91/03/28/524910328.db2.gz MUIFVJZPVRNXJT-VWLOTQADSA-N 0 0 488.540 4.665 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009436471 524976028 /nfs/dbraw/zinc/97/60/28/524976028.db2.gz SFWGUKDYFLPPPV-HJPURHCSSA-N 0 0 477.948 4.529 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009313273 524976995 /nfs/dbraw/zinc/97/69/95/524976995.db2.gz YLGFCMJGGRHKHT-QYBDOPJKSA-N 0 0 468.553 4.855 50 30 JJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000009311932 524977481 /nfs/dbraw/zinc/97/74/81/524977481.db2.gz ZYMDKEKLBJQZDW-GKVSMKOHSA-N 0 0 457.501 4.970 50 30 JJEARN Cc1ccccc1-n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cccnc1 ZINC000009988322 525024298 /nfs/dbraw/zinc/02/42/98/525024298.db2.gz PUDZQAIJXBMBSC-UHFFFAOYSA-N 0 0 460.950 4.894 50 30 JJEARN Cc1cc(NC(=NS(=O)(=O)c2cc(F)ccc2F)c2ccccc2)n(-c2ccccc2)n1 ZINC000013120438 525042590 /nfs/dbraw/zinc/04/25/90/525042590.db2.gz WDIHGAVNVBVXDO-UHFFFAOYSA-N 0 0 452.486 4.707 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000009374385 525222013 /nfs/dbraw/zinc/22/20/13/525222013.db2.gz GGHSFUMKHOQUKC-RUZDIDTESA-N 0 0 488.540 4.665 50 30 JJEARN Cc1cc(NC2=CC(=O)CC(C)(C)C2)c(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)cc1C ZINC000009594837 525265219 /nfs/dbraw/zinc/26/52/19/525265219.db2.gz PDYOYACOZVUKQE-UHFFFAOYSA-N 0 0 496.611 4.997 50 30 JJEARN Cc1ccc(Nc2nc(N=NCc3cccnc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872797 525326909 /nfs/dbraw/zinc/32/69/09/525326909.db2.gz PNSXFJLTFDDPQU-AFUMVMLFSA-N 0 0 455.482 4.725 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000001413279 525386485 /nfs/dbraw/zinc/38/64/85/525386485.db2.gz FJROXZCZCBCJLR-SANMLTNESA-N 0 0 487.552 4.842 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000016733793 525387954 /nfs/dbraw/zinc/38/79/54/525387954.db2.gz MDQXMNFTKWAQPN-NRFANRHFSA-N 0 0 498.329 4.838 50 30 JJEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCC(=O)c4ccccc4)nn32)cc1 ZINC000020850151 525394775 /nfs/dbraw/zinc/39/47/75/525394775.db2.gz YAOWBZITOYABCN-QHCPKHFHSA-N 0 0 474.586 4.920 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc4ccccc43)C2)c(OC)c1 ZINC000009446443 525399578 /nfs/dbraw/zinc/39/95/78/525399578.db2.gz YWOAQTJLOSTIQA-WGDIFIGCSA-N 0 0 452.514 4.864 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3ccccc3)C2)cc1OC ZINC000017045752 525400272 /nfs/dbraw/zinc/40/02/72/525400272.db2.gz HUAVMMRCZCUMBJ-QVKFZJNVSA-N 0 0 470.451 4.730 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000013655500 525401233 /nfs/dbraw/zinc/40/12/33/525401233.db2.gz JUEZNBMTVYQEPS-CRICUBBOSA-N 0 0 476.529 4.976 50 30 JJEARN Cc1ccc(S(=O)(=O)N(/C=C2\Sc3ccccc3C2=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009046418 525491617 /nfs/dbraw/zinc/49/16/17/525491617.db2.gz OOJXVUNFEDCKLG-STZFKDTASA-N 0 0 452.513 4.929 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009436486 525515580 /nfs/dbraw/zinc/51/55/80/525515580.db2.gz SFWGUKDYFLPPPV-WAIKUNEKSA-N 0 0 477.948 4.529 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009424612 525517097 /nfs/dbraw/zinc/51/70/97/525517097.db2.gz SXWZOGJVSVTMGH-CMJOXMDJSA-N 0 0 460.917 4.837 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(O)cc3)ccc2O1 ZINC000009354500 525517925 /nfs/dbraw/zinc/51/79/25/525517925.db2.gz JWCVHVQKQCDWPP-NSYGIPOTSA-N 0 0 455.510 4.537 50 30 JJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000009311931 525518317 /nfs/dbraw/zinc/51/83/17/525518317.db2.gz ZYMDKEKLBJQZDW-NSYGIPOTSA-N 0 0 457.501 4.970 50 30 JJEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3C1=O)cn2C ZINC000009423665 525599495 /nfs/dbraw/zinc/59/94/95/525599495.db2.gz BHZRTFCMKIGIBB-BRJLIKDPSA-N 0 0 475.522 4.879 50 30 JJEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1 ZINC000035457482 525606514 /nfs/dbraw/zinc/60/65/14/525606514.db2.gz XYTSSISIELTWDF-UHFFFAOYSA-N 0 0 468.601 4.813 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nc(C(F)(F)F)nc3ccccc32)c1C#N ZINC000009883386 525684080 /nfs/dbraw/zinc/68/40/80/525684080.db2.gz DRJIJFOQOALDEN-HNNXBMFYSA-N 0 0 489.523 4.848 50 30 JJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2n[nH]c(-c3ccccc3F)n2)c1C#N ZINC000016683384 525686013 /nfs/dbraw/zinc/68/60/13/525686013.db2.gz HEDAKXIQJMALDP-UHFFFAOYSA-N 0 0 460.538 4.680 50 30 JJEARN COc1cccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)c1OC ZINC000009476812 525768197 /nfs/dbraw/zinc/76/81/97/525768197.db2.gz CAYFJBJMBBXWNZ-MTJSOVHGSA-N 0 0 472.902 4.741 50 30 JJEARN Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(CN2C[C@H](C)C[C@@H](C)C2)C1=O ZINC000020685374 525779352 /nfs/dbraw/zinc/77/93/52/525779352.db2.gz MDUUTQAHVAOYNB-XQNSMQMCSA-N 0 0 470.042 4.621 50 30 JJEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009424308 525984380 /nfs/dbraw/zinc/98/43/80/525984380.db2.gz MNWLMEHHJYFGNX-VWLOTQADSA-N 0 0 455.510 4.587 50 30 JJEARN Cc1ccc(C#N)c(SCC(=O)c2ccc(C(=O)CSc3nc(C)ccc3C#N)cc2)n1 ZINC000006244738 525992852 /nfs/dbraw/zinc/99/28/52/525992852.db2.gz OKYZZFFVJOYIFR-UHFFFAOYSA-N 0 0 458.568 4.787 50 30 JJEARN COc1cccc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943283 526136655 /nfs/dbraw/zinc/13/66/55/526136655.db2.gz QKVIQZMYKXHOBA-UHFFFAOYSA-N 0 0 469.545 4.576 50 30 biogenic JJEARN C[C@@H](c1nnc(SCC(=O)N(CC#N)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 ZINC000009126179 526184844 /nfs/dbraw/zinc/18/48/44/526184844.db2.gz LHWPSWKJYSUQRB-IBGZPJMESA-N 0 0 478.597 4.602 50 30 JJEARN COc1cccc(NC(=O)N2CCS[C@]23c2cc(C)ccc2N(Cc2cccc(C#N)c2)C3=O)c1 ZINC000036163869 526190275 /nfs/dbraw/zinc/19/02/75/526190275.db2.gz SEXNNFRSYZCNEM-MHZLTWQESA-N 0 0 484.581 4.856 50 30 JJEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)ccc1OCC(C)C ZINC000009271844 526199045 /nfs/dbraw/zinc/19/90/45/526199045.db2.gz PTMSQMXUXHAFOS-DEOSSOPVSA-N 0 0 457.530 4.598 50 30 JJEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)ccc1OC(C)C ZINC000009464366 526199510 /nfs/dbraw/zinc/19/95/10/526199510.db2.gz JUURJCOJAOGUIV-XMMPIXPASA-N 0 0 487.512 4.864 50 30 JJEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000008917917 526218714 /nfs/dbraw/zinc/21/87/14/526218714.db2.gz MRNNPVYPNDYARH-NHDPSOOVSA-N 0 0 492.480 4.565 50 30 biogenic JJEARN Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000004260835 526238637 /nfs/dbraw/zinc/23/86/37/526238637.db2.gz YGBDCOHTTSNVTP-ZVHZXABRSA-N 0 0 487.375 4.598 50 30 JJEARN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Br)cc1 ZINC000016741261 526269158 /nfs/dbraw/zinc/26/91/58/526269158.db2.gz NHMAEXWCOXFUBN-OAQYLSRUSA-N 0 0 496.313 4.592 50 30 JJEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1)c1ccc(OCc2ccccc2)cc1 ZINC000009359592 526269521 /nfs/dbraw/zinc/26/95/21/526269521.db2.gz DNPMLHWGTHUBLR-AREMUKBSSA-N 0 0 477.520 4.834 50 30 JJEARN Cc1nnc(SCC(=O)Nc2c(C#N)c3c(c4c2CCCC4)CCCC3)n1-c1ccccc1 ZINC000012427706 526379424 /nfs/dbraw/zinc/37/94/24/526379424.db2.gz KYZQVOFCOKECGC-UHFFFAOYSA-N 0 0 457.603 4.936 50 30 JJEARN O=C(OCC#CCSc1nnc(-c2cccc3ccccc32)o1)c1cc2ccccc2oc1=O ZINC000010034874 526415561 /nfs/dbraw/zinc/41/55/61/526415561.db2.gz DGLUCFJMIWMKLJ-UHFFFAOYSA-N 0 0 468.490 4.949 50 30 JJEARN Ic1ccc(/C=N/n2c(SCc3ccccc3)nnc2-c2cccnc2)o1 ZINC000000716112 526426345 /nfs/dbraw/zinc/42/63/45/526426345.db2.gz BBWDPTJWBLDZJD-WSDLNYQXSA-N 0 0 487.326 4.712 50 30 JJEARN O=C(ON=C1C=CC(=NOC(=O)c2ccccc2Cl)C=C1)c1ccc(Br)cc1 ZINC000003106664 526432353 /nfs/dbraw/zinc/43/23/53/526432353.db2.gz LXODDECTUIDPEL-UHFFFAOYSA-N 0 0 459.683 4.954 50 30 JJEARN O=C(Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)c1ccc(Br)cc1 ZINC000002578280 526438122 /nfs/dbraw/zinc/43/81/22/526438122.db2.gz IKSQUYCUKOGDTI-OEAKJJBVSA-N 0 0 454.349 4.989 50 30 JJEARN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Br)cc1 ZINC000002520180 526438379 /nfs/dbraw/zinc/43/83/79/526438379.db2.gz BMNXKJHUMZAFDE-YDZHTSKRSA-N 0 0 493.766 4.634 50 30 JJEARN N#CCCN(Cc1ccco1)C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000009531387 526457423 /nfs/dbraw/zinc/45/74/23/526457423.db2.gz JCTTZHFWRMHMMI-UHFFFAOYSA-N 0 0 455.543 4.833 50 30 JJEARN N#CCc1ccc(NC(=O)Cn2cnc3scc(-c4ccc(Br)cc4)c3c2=O)cc1 ZINC000009124809 526483242 /nfs/dbraw/zinc/48/32/42/526483242.db2.gz SHWFHFLFKLYOHT-UHFFFAOYSA-N 0 0 479.359 4.592 50 30 JJEARN N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000009348409 526491276 /nfs/dbraw/zinc/49/12/76/526491276.db2.gz KCGCZSQVEHYWGY-JOCHJYFZSA-N 0 0 489.023 4.666 50 30 JJEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(C(=S)NCc3ccccc3)CC1)CCCC2 ZINC000013756527 526531138 /nfs/dbraw/zinc/53/11/38/526531138.db2.gz NINHEQCKTJYBCW-UHFFFAOYSA-N 0 0 467.642 4.696 50 30 JJEARN N#Cc1c2c(c(-c3ccco3)nc1N1CCN(CC(=O)Nc3cccc(Cl)c3)CC1)CCC2 ZINC000020589901 526531398 /nfs/dbraw/zinc/53/13/98/526531398.db2.gz MFENBIGICARCHL-UHFFFAOYSA-N 0 0 461.953 4.766 50 30 JJEARN O=C(c1ccc(Cl)cc1)C1=CN(c2ccc3c(c2)OCO3)c2cc(F)ccc2S1(=O)=O ZINC000032984398 526674038 /nfs/dbraw/zinc/67/40/38/526674038.db2.gz LVRZSMAUKSCSGS-UHFFFAOYSA-N 0 0 457.866 4.858 50 30 JJEARN Cc1noc2nc(-c3cccs3)cc(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)c12 ZINC000009500350 526677163 /nfs/dbraw/zinc/67/71/63/526677163.db2.gz KRXSBHPWMBHMHF-UHFFFAOYSA-N 0 0 464.478 4.503 50 30 JJEARN N#Cc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)c3ccc(F)cc3)c3cc(Cl)ccc32)c1 ZINC000036167382 526702148 /nfs/dbraw/zinc/70/21/48/526702148.db2.gz VMNGUABXFPVLKZ-VWLOTQADSA-N 0 0 477.948 4.940 50 30 JJEARN N#Cc1cccc(CN2C(=O)[C@]3(SCCN3C(=O)c3cccs3)c3cc(Cl)ccc32)c1 ZINC000036167400 526704270 /nfs/dbraw/zinc/70/42/70/526704270.db2.gz HWIJPHRDRQBJNH-HSZRJFAPSA-N 0 0 465.987 4.862 50 30 JJEARN N#Cc1cccc(CN2c3ccc(Cl)cc3[C@@]3(SCCN3C(=O)C3CCCC3)C2=O)c1 ZINC000036167434 526704948 /nfs/dbraw/zinc/70/49/48/526704948.db2.gz DVRQZOYEQKESQJ-XMMPIXPASA-N 0 0 451.979 4.677 50 30 JJEARN N#Cc1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl ZINC000009670476 526771231 /nfs/dbraw/zinc/77/12/31/526771231.db2.gz DLDIMABMKZBKSA-UHFFFAOYSA-N 0 0 452.948 4.703 50 30 JJEARN Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1C[C@@H]1CCCO1 ZINC000020296020 526798695 /nfs/dbraw/zinc/79/86/95/526798695.db2.gz JILABXWGHFVTJN-INIZCTEOSA-N 0 0 497.646 4.958 50 30 JJEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@H](c3ccc(Br)cc3)C12 ZINC000018198779 526966792 /nfs/dbraw/zinc/96/67/92/526966792.db2.gz DKTBNJREEFJSJJ-LJQANCHMSA-N 0 0 468.380 4.750 50 30 JJEARN O=C1N/C(=N\N=C\c2ccc(Br)cc2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000012192134 527043524 /nfs/dbraw/zinc/04/35/24/527043524.db2.gz RKOPYXZCNMUSPC-GTQIFZCBSA-N 0 0 470.364 4.928 50 30 JJEARN O=C1N/C(=N\c2cccc(C(F)(F)F)c2)S/C1=C/c1ccc(I)o1 ZINC000033293500 527043920 /nfs/dbraw/zinc/04/39/20/527043920.db2.gz YXDNSHHMNDBHCS-YRNVUSSQSA-N 0 0 464.206 4.795 50 30 JJEARN O=S(=O)(N/N=C/c1cccc(Oc2nc(Cl)ncc2F)c1)c1ccc2ccccc2c1 ZINC000002313624 527202691 /nfs/dbraw/zinc/20/26/91/527202691.db2.gz OCWMUFPDJFXVLC-BRJLIKDPSA-N 0 0 456.886 4.527 50 30 JJEARN NS(=O)(=O)c1ccc(-c2ccc(CN=Nc3ncnc4scc(-c5ccccc5)c43)o2)cc1 ZINC000009292410 527305997 /nfs/dbraw/zinc/30/59/97/527305997.db2.gz XPUBWGJEFWCSLZ-KKMKTNMSSA-N 0 0 475.555 4.712 50 30 JJEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccccc1SCc1ccccc1F ZINC000013109080 527370968 /nfs/dbraw/zinc/37/09/68/527370968.db2.gz UPXLALCJYCFHBK-UHFFFAOYSA-N 0 0 483.590 4.841 50 30 JJEARN Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12 ZINC000002399323 527426185 /nfs/dbraw/zinc/42/61/85/527426185.db2.gz CDJWLXSTNJUEBA-DPNNOFEESA-N 0 0 487.567 4.893 50 30 JJEARN O=C(N1CCN(c2ccc(F)cc2)CC1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000033355048 527441642 /nfs/dbraw/zinc/44/16/42/527441642.db2.gz ZCFZMWAVLUHMPN-LBPRGKRZSA-N 0 0 492.260 4.509 50 30 JJEARN O=C(NC(NCCOC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1 ZINC000020494938 527466835 /nfs/dbraw/zinc/46/68/35/527466835.db2.gz LVIRDXLNGUBQPD-UHFFFAOYSA-N 0 0 482.440 4.951 50 30 JJEARN O=c1cc(NN2C(=O)C[C@@H](c3ccc(C(F)(F)F)cc3)C3=C2CCCC3=O)c(-c2ccccc2)n[nH]1 ZINC000012376892 527482967 /nfs/dbraw/zinc/48/29/67/527482967.db2.gz GCQUQXBLTNQLBF-SFHVURJKSA-N 0 0 494.473 4.806 50 30 JJEARN O=c1nc(N2CCCCC2)ccn1C(/N=C(/c1ccccc1)N1CCCCC1)=C(Cl)Cl ZINC000015636914 527496131 /nfs/dbraw/zinc/49/61/31/527496131.db2.gz MOBCSSHMLJPDJS-MEFGMAGPSA-N 0 0 460.409 4.728 50 30 JJEARN Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1nc(CN2C[C@H](C)C[C@@H](C)C2)cs1 ZINC000022295831 527537392 /nfs/dbraw/zinc/53/73/92/527537392.db2.gz USXARWKOQQKEAG-HZPDHXFCSA-N 0 0 451.596 4.894 50 30 JJEARN Cc1nn(-c2nc(C)cc(C)n2)c2c1[C@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000012312191 527569269 /nfs/dbraw/zinc/56/92/69/527569269.db2.gz KEGRKYPHKJDLAA-QHCPKHFHSA-N 0 0 456.594 4.854 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(C)c1)Nc1cccc(Br)c1 ZINC000032972488 527629359 /nfs/dbraw/zinc/62/93/59/527629359.db2.gz LNSPNLQBGVZSDK-UHFFFAOYSA-N 0 0 454.372 4.506 50 30 JJEARN O=C(/C=C/c1ccccc1Cl)c1cc(Br)ccc1OC(=O)N1CCOCC1 ZINC000009018969 527635117 /nfs/dbraw/zinc/63/51/17/527635117.db2.gz ZIRQXLGYSPUSJS-FNORWQNLSA-N 0 0 450.716 4.830 50 30 JJEARN O=C(C=Cc1sc2ccccc2c1Cl)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000014808516 527650629 /nfs/dbraw/zinc/65/06/29/527650629.db2.gz DFDCLWZSBFPWIA-ZHACJKMWSA-N 0 0 459.980 4.677 50 30 JJEARN O=C(/C=C\N1CCC(CCCC2CCN(/C=C\C(=O)C(F)(F)F)CC2)CC1)C(F)(F)F ZINC000033408906 527653188 /nfs/dbraw/zinc/65/31/88/527653188.db2.gz CXTNKPSMSMQQRB-SFGFDRCGSA-N 0 0 454.455 4.871 50 30 JJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102551926 535284072 /nfs/dbraw/zinc/28/40/72/535284072.db2.gz YQNDXVLMXAGQEQ-CZNAVJSXSA-N 0 0 485.536 4.869 50 30 JJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102864369 535417421 /nfs/dbraw/zinc/41/74/21/535417421.db2.gz IWNWLZJNQHBPGC-NPJIAGGLSA-N 0 0 489.572 4.581 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000102433013 535688356 /nfs/dbraw/zinc/68/83/56/535688356.db2.gz SLAZTYNQOKKFSG-NPJIAGGLSA-N 0 0 497.588 4.592 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(O)c1 ZINC000102698071 536539738 /nfs/dbraw/zinc/53/97/38/536539738.db2.gz RQVQFRPKKZGAKM-CZNAVJSXSA-N 0 0 487.552 4.738 50 30 JJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000102876618 536565632 /nfs/dbraw/zinc/56/56/32/536565632.db2.gz MGCUSUMIJQEGFP-MRJHHRETSA-N 0 0 486.355 4.711 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(I)ccc1F ZINC000000623314 553712268 /nfs/dbraw/zinc/71/22/68/553712268.db2.gz GUFXUFNQJPOTAG-GOSISDBHSA-N 0 0 483.321 4.597 50 30 JJEARN COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000000626696 553714675 /nfs/dbraw/zinc/71/46/75/553714675.db2.gz DIWICMDQVUBUGX-QHCPKHFHSA-N 0 0 469.578 4.802 50 30 JJEARN COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000659256 553738232 /nfs/dbraw/zinc/73/82/32/553738232.db2.gz ZNYFCLCHGBSVMS-VWLOTQADSA-N 0 0 461.558 4.791 50 30 JJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000000666862 553742886 /nfs/dbraw/zinc/74/28/86/553742886.db2.gz KETDLRSBIDCUNC-VWLOTQADSA-N 0 0 477.557 4.757 50 30 JJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000676348 553749888 /nfs/dbraw/zinc/74/98/88/553749888.db2.gz BBVCQFIRASYXHP-QHCPKHFHSA-N 0 0 461.518 4.846 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)c(OC)c1 ZINC000000709361 553765385 /nfs/dbraw/zinc/76/53/85/553765385.db2.gz DRSMMPOUEPGFER-NRFANRHFSA-N 0 0 450.878 4.535 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000000797786 553782878 /nfs/dbraw/zinc/78/28/78/553782878.db2.gz OZNBOEWMJYOYFL-DEOSSOPVSA-N 0 0 482.492 4.915 50 30 JJEARN N#Cc1c(C(F)(F)F)cc(-c2ccncc2)nc1SCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000000804191 553784466 /nfs/dbraw/zinc/78/44/66/553784466.db2.gz UJTFSIYNLAYETE-UHFFFAOYSA-N 0 0 472.448 4.536 50 30 JJEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(I)cc1 ZINC000000820709 553786099 /nfs/dbraw/zinc/78/60/99/553786099.db2.gz ASXVLRYCEPGIBO-FOKLQQMPSA-N 0 0 452.255 4.728 50 30 JJEARN COC(=O)c1ccc([C@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000853920 553799335 /nfs/dbraw/zinc/79/93/35/553799335.db2.gz KQHSPWHCKOKKDB-VWLOTQADSA-N 0 0 489.568 4.829 50 30 JJEARN COC(=O)c1ccc([C@@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000853919 553799400 /nfs/dbraw/zinc/79/94/00/553799400.db2.gz KQHSPWHCKOKKDB-RUZDIDTESA-N 0 0 489.568 4.829 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000000853856 553799416 /nfs/dbraw/zinc/79/94/16/553799416.db2.gz GIMRVEZIARCPLG-RXFWQSSRSA-N 0 0 475.541 4.545 50 30 JJEARN C=C1[C@@H](C(=O)Nc2cccc(Br)c2)[C@@H]1C(=O)Nc1cccc(Br)c1 ZINC000000858484 553801386 /nfs/dbraw/zinc/80/13/86/553801386.db2.gz OUJAPLYUMRYGKX-HZPDHXFCSA-N 0 0 450.130 4.591 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000863386 553803569 /nfs/dbraw/zinc/80/35/69/553803569.db2.gz WCYGVCMXEOAWEC-CJAUYULYSA-N 0 0 492.528 4.537 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000863496 553803805 /nfs/dbraw/zinc/80/38/05/553803805.db2.gz XOYXDKMRGRXFFA-CJAUYULYSA-N 0 0 492.528 4.537 50 30 JJEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1 ZINC000000864483 553804080 /nfs/dbraw/zinc/80/40/80/553804080.db2.gz RNSFJGIICSOUPX-FQEVSTJZSA-N 0 0 467.294 4.762 50 30 JJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000909395 553840840 /nfs/dbraw/zinc/84/08/40/553840840.db2.gz JKOMXXWZJUZSHZ-WAIKUNEKSA-N 0 0 451.544 4.790 50 30 JJEARN C[C@H]1CCc2c(C#N)c(NC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)sc2C1 ZINC000000956403 553883957 /nfs/dbraw/zinc/88/39/57/553883957.db2.gz CFHKVIIZIKKBEB-KSFYIVLOSA-N 0 0 469.566 4.591 50 30 JJEARN COc1cccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000001009958 553899564 /nfs/dbraw/zinc/89/95/64/553899564.db2.gz BASCHPOUAHGTJG-HSZRJFAPSA-N 0 0 461.562 4.650 50 30 JJEARN COC(=O)c1ccc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000001069598 553904013 /nfs/dbraw/zinc/90/40/13/553904013.db2.gz JNRXLZPSPKIVDT-AFMDSPMNSA-N 0 0 456.498 4.987 50 30 JJEARN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc(C)ccc1OC ZINC000001066875 553904023 /nfs/dbraw/zinc/90/40/23/553904023.db2.gz KHKLRBXRSJJLCC-UHFFFAOYSA-N 0 0 452.580 4.708 50 30 JJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(N(C)C)cc2)cc1OC ZINC000001104761 553908384 /nfs/dbraw/zinc/90/83/84/553908384.db2.gz IVEBDGXXLGCPOJ-XMMPIXPASA-N 0 0 492.597 4.652 50 30 JJEARN C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000001108668 553908742 /nfs/dbraw/zinc/90/87/42/553908742.db2.gz GTZOAWUXTPMUIX-UHFFFAOYSA-N 0 0 480.567 4.959 50 30 JJEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(Br)c1 ZINC000001117539 553910550 /nfs/dbraw/zinc/91/05/50/553910550.db2.gz LHAGFBNQHPIVOG-HKUYNNGSSA-N 0 0 476.754 4.860 50 30 JJEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000001115465 553910555 /nfs/dbraw/zinc/91/05/55/553910555.db2.gz SVDMDFWGLAQAFK-GOSISDBHSA-N 0 0 463.607 4.557 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(OC)c(Br)c1 ZINC000001130280 553914485 /nfs/dbraw/zinc/91/44/85/553914485.db2.gz JDGFAKQDDYEPBZ-NYHFZMIOSA-N 0 0 486.362 4.975 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@H]3c2cccnc2)cc1 ZINC000001133329 553914797 /nfs/dbraw/zinc/91/47/97/553914797.db2.gz SASOUOOLVZRWAZ-JIPXPUAJSA-N 0 0 480.568 4.794 50 30 JJEARN CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@@H]2c2ccc(O)cc2)nc1C ZINC000001136850 553915053 /nfs/dbraw/zinc/91/50/53/553915053.db2.gz RBEQDYAZWBBTOU-FQEVSTJZSA-N 0 0 462.527 4.759 50 30 JJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000001154304 553917917 /nfs/dbraw/zinc/91/79/17/553917917.db2.gz PUDIBMMZZOGPAA-QHCPKHFHSA-N 0 0 479.964 4.992 50 30 JJEARN CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1OC ZINC000001156303 553919009 /nfs/dbraw/zinc/91/90/09/553919009.db2.gz KFSFPMRCEVNVGN-UHFFFAOYSA-N 0 0 494.325 4.827 50 30 JJEARN CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001184370 553930275 /nfs/dbraw/zinc/93/02/75/553930275.db2.gz OLJMLEWBWNCCTG-AOMKIAJQSA-N 0 0 452.532 4.970 50 30 JJEARN C=C(C)COc1c(I)cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1OC ZINC000001193203 553931099 /nfs/dbraw/zinc/93/10/99/553931099.db2.gz UIEDDYGTCAFVPZ-RQZCQDPDSA-N 0 0 493.272 4.738 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccncc2)cc1 ZINC000001202146 553931899 /nfs/dbraw/zinc/93/18/99/553931899.db2.gz TZXKIMBFKRHZNY-FNZWTVRRSA-N 0 0 458.558 4.938 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(CCCC2=O)N1 ZINC000001203316 553932277 /nfs/dbraw/zinc/93/22/77/553932277.db2.gz ITXVFIMQXIDQMQ-HOFKKMOUSA-N 0 0 473.569 4.956 50 30 JJEARN O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000001209052 553932969 /nfs/dbraw/zinc/93/29/69/553932969.db2.gz KGKKKPDPAPJUJE-HXUWFJFHSA-N 0 0 457.467 4.987 50 30 JJEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 ZINC000001213074 553933065 /nfs/dbraw/zinc/93/30/65/553933065.db2.gz MYSPDTLFGUXXSH-JOCHJYFZSA-N 0 0 452.894 4.960 50 30 JJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccc(C)cc2)cc1 ZINC000001413297 553967622 /nfs/dbraw/zinc/96/76/22/553967622.db2.gz LSSMGACONQOZBY-SANMLTNESA-N 0 0 487.552 4.842 50 30 JJEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000001434622 553971520 /nfs/dbraw/zinc/97/15/20/553971520.db2.gz QICOLYFRIZTQQN-IQGLISFBSA-N 0 0 476.529 4.917 50 30 JJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC(C)C)c(OC)c1 ZINC000001443413 553973020 /nfs/dbraw/zinc/97/30/20/553973020.db2.gz BIVNNKYGOZFJEW-NFKSOIJDSA-N 0 0 450.535 4.713 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000001456281 553974528 /nfs/dbraw/zinc/97/45/28/553974528.db2.gz BQUPEPWTEXPHLB-OYLFLEFRSA-N 0 0 483.586 4.699 50 30 JJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000001477176 553976869 /nfs/dbraw/zinc/97/68/69/553976869.db2.gz OAEDPFGXTQOFDB-XMMPIXPASA-N 0 0 458.514 4.576 50 30 JJEARN Cc1ccc(NC(=O)CN2C(=O)/C(=N\N=C\c3cccc(Br)c3)c3ccccc32)cc1 ZINC000001501768 553977256 /nfs/dbraw/zinc/97/72/56/553977256.db2.gz LUXNUOASDVRESK-WNOXCTKPSA-N 0 0 475.346 4.566 50 30 JJEARN C=CCn1c(=O)c2c(-c3ccc(F)cc3)csc2nc1SCC(=O)NC1CCCCC1 ZINC000001746478 553985440 /nfs/dbraw/zinc/98/54/40/553985440.db2.gz LFVGRPKSFMJCSN-UHFFFAOYSA-N 0 0 457.596 4.991 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nc2scc(-c3ccco3)c2c1=O ZINC000001802666 553991664 /nfs/dbraw/zinc/99/16/64/553991664.db2.gz MOFZJOWISOHSEA-UHFFFAOYSA-N 0 0 495.582 4.812 50 30 JJEARN C=CCn1c(SCCCCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000001895418 554001001 /nfs/dbraw/zinc/00/10/01/554001001.db2.gz XXBFLOCBKRHSKS-MRXNPFEDSA-N 0 0 493.654 4.937 50 30 JJEARN 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C=CCOc1c(I)cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc1OC ZINC000006798085 554558038 /nfs/dbraw/zinc/55/80/38/554558038.db2.gz LBKYVMVQTGDOPG-BOPFTXTBSA-N 0 0 475.282 4.518 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000007059236 554563492 /nfs/dbraw/zinc/56/34/92/554563492.db2.gz YLQOVWRDAMZCPM-HXUWFJFHSA-N 0 0 465.303 4.636 50 30 JJEARN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O ZINC000008396006 554570785 /nfs/dbraw/zinc/57/07/85/554570785.db2.gz ZBDNESXYRNDKOQ-LTNVFZTJSA-N 0 0 459.527 4.549 50 30 JJEARN Cn1c(SCc2ccccc2C#N)nnc1-c1ccc(NC(=O)COc2ccccc2)cc1 ZINC000008438391 554589388 /nfs/dbraw/zinc/58/93/88/554589388.db2.gz NFMUEODUFCZMED-UHFFFAOYSA-N 0 0 455.543 4.664 50 30 JJEARN CCN(CC)c1nc(N=NCc2c[nH]nc2-c2ccccc2)nc(Nc2cc(Cl)ccc2OC)n1 ZINC000008442477 554592136 /nfs/dbraw/zinc/59/21/36/554592136.db2.gz DVYLDQWGUIPAHQ-JFLMPSFJSA-N 0 0 491.987 4.960 50 30 JJEARN CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(C[C@@H]3CCCO3)C1=O)OCO2 ZINC000008451836 554597832 /nfs/dbraw/zinc/59/78/32/554597832.db2.gz CAMATYYYZAVKDI-MMPCPGIPSA-N 0 0 452.532 4.597 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000008743929 554647041 /nfs/dbraw/zinc/64/70/41/554647041.db2.gz GPNBRRHXJWFCIH-FQEVSTJZSA-N 0 0 492.553 4.728 50 30 JJEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2n[nH]c(-c3cccs3)n2)c1C#N ZINC000008751834 554653698 /nfs/dbraw/zinc/65/36/98/554653698.db2.gz MXYXNIOBZHLWRA-UHFFFAOYSA-N 0 0 466.567 4.741 50 30 JJEARN CCCCC(=O)O/N=C1/c2cc([N+](=O)[O-])ccc2N(Cc2ccc(Cl)cc2Cl)C1=O ZINC000008762724 554662684 /nfs/dbraw/zinc/66/26/84/554662684.db2.gz FTVFFPBSQSESHT-NMWGTECJSA-N 0 0 450.278 4.886 50 30 JJEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=CC2=Cc4ccccc4OC2)C3=O)cc1OC ZINC000008789743 554682597 /nfs/dbraw/zinc/68/25/97/554682597.db2.gz BGXLVZDFTPQTJG-PPDIBHTLSA-N 0 0 470.477 4.901 50 30 biogenic JJEARN CC1(C)SC(=S)N(/N=C/c2ccc(Cl)cc2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000008817155 554699588 /nfs/dbraw/zinc/69/95/88/554699588.db2.gz LOLPAZYZDLHKLJ-BTZNOAQDSA-N 0 0 479.971 4.944 50 30 JJEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc32)cc1 ZINC000008818477 554702415 /nfs/dbraw/zinc/70/24/15/554702415.db2.gz JSCCROWJOBWHLU-WKULSOCRSA-N 0 0 480.553 4.671 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000008837656 554738777 /nfs/dbraw/zinc/73/87/77/554738777.db2.gz SXVZBPHUDKWVIM-HXUWFJFHSA-N 0 0 450.516 4.560 50 30 JJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1 ZINC000008845710 554743637 /nfs/dbraw/zinc/74/36/37/554743637.db2.gz RKQMRZCCVZLPRA-JLCFBVMHSA-N 0 0 491.569 4.742 50 30 JJEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OC ZINC000008846251 554744625 /nfs/dbraw/zinc/74/46/25/554744625.db2.gz GADQRCLEDDXFFF-VWLOTQADSA-N 0 0 468.509 4.815 50 30 JJEARN O=C1C[C@H](c2ccc3c(c2)OCO3)[C@@H](n2cncn2)C(=O)C1Cc1c(Cl)cccc1Cl ZINC000008855361 554750984 /nfs/dbraw/zinc/75/09/84/554750984.db2.gz SDPMZDFPLJXIKV-LRTDBIEQSA-N 0 0 458.301 4.666 50 30 JJEARN C=CCN(C(=O)CCCOc1ccc(C(C)=O)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000008861821 554759110 /nfs/dbraw/zinc/75/91/10/554759110.db2.gz RYRKPGFXNITIIB-UHFFFAOYSA-N 0 0 498.626 4.794 50 30 JJEARN COc1ccccc1NC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1ccc(C#N)cc1 ZINC000008861920 554759295 /nfs/dbraw/zinc/75/92/95/554759295.db2.gz IEMLQMUVGJJCFJ-DEOSSOPVSA-N 0 0 454.555 4.915 50 30 JJEARN C[C@H]1CCc2sc(-c3nnc(SCC(=O)N(CCC#N)c4ccc5c(c4)OCCO5)o3)cc2C1 ZINC000008861846 554759335 /nfs/dbraw/zinc/75/93/35/554759335.db2.gz LNGWXCHTFHGDJT-HNNXBMFYSA-N 0 0 496.614 4.733 50 30 JJEARN Cc1cc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)ccc1[N+](=O)[O-] ZINC000008872289 554768565 /nfs/dbraw/zinc/76/85/65/554768565.db2.gz MCDYAUDSHQZIGD-YZSQISJMSA-N 0 0 490.568 4.775 50 30 JJEARN Cc1ccc(Nc2nc(N=NCc3ccc(Cl)cc3Cl)nc(N3CCOCC3)n2)cc1 ZINC000008872818 554769548 /nfs/dbraw/zinc/76/95/48/554769548.db2.gz FPXXHRGWCCSMGY-ZMOGYAJESA-N 0 0 458.353 4.513 50 30 JJEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCc3c[nH]c4ccc(OC)cc34)c(C)c12 ZINC000008879407 554774937 /nfs/dbraw/zinc/77/49/37/554774937.db2.gz HPGQCGSMPBVTEC-UHFFFAOYSA-N 0 0 474.557 4.756 50 30 biogenic JJEARN C=CCn1c(SCC(=O)Nc2cccc3ccccc32)nnc1[C@H]1COc2ccccc2O1 ZINC000008897494 554787814 /nfs/dbraw/zinc/78/78/14/554787814.db2.gz AGGHKGRFEBYISR-JOCHJYFZSA-N 0 0 458.543 4.861 50 30 JJEARN COc1ccc(CN=Nc2nc(N(c3ccccc3)c3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000008916748 554811153 /nfs/dbraw/zinc/81/11/53/554811153.db2.gz PCEXVEWKPBGGFE-VFCFBJKWSA-N 0 0 481.560 4.633 50 30 JJEARN C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3CC)cc2)n1 ZINC000008917385 554812366 /nfs/dbraw/zinc/81/23/66/554812366.db2.gz LKURUHOGCBLGDV-INIZCTEOSA-N 0 0 481.043 4.614 50 30 JJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)cc2OC)C3=O)cc1 ZINC000008918024 554813791 /nfs/dbraw/zinc/81/37/91/554813791.db2.gz LDVTXFNGHFGZLD-MSXFZWOLSA-N 0 0 462.454 4.556 50 30 biogenic JJEARN Cc1ccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cc([N+](=O)[O-])c(Cl)cc2Cl)cc1 ZINC000008935268 554830073 /nfs/dbraw/zinc/83/00/73/554830073.db2.gz XZFFNXWJXBVJAM-ODCIPOBUSA-N 0 0 459.253 4.726 50 30 JJEARN CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000008980289 554846612 /nfs/dbraw/zinc/84/66/12/554846612.db2.gz QUPZXIOKUSKVJQ-JOCHJYFZSA-N 0 0 475.568 4.826 50 30 JJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(O)c2)cc1 ZINC000009008012 554861832 /nfs/dbraw/zinc/86/18/32/554861832.db2.gz CRRLHXHNTNYYDW-HXUWFJFHSA-N 0 0 450.516 4.647 50 30 JJEARN CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009008006 554861889 /nfs/dbraw/zinc/86/18/89/554861889.db2.gz VGSYBSRNCOOJEP-FQEVSTJZSA-N 0 0 450.516 4.647 50 30 JJEARN COC(=O)[C@]1(C#N)[C@@H](c2ccc(N(C)C)cc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 ZINC000009086534 554888846 /nfs/dbraw/zinc/88/88/46/554888846.db2.gz FVSQEEUFDHEBNH-MHTMXISKSA-N 0 0 477.564 4.686 50 30 JJEARN CN(CCCc1[nH]nc(N)c1C#N)c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c21 ZINC000009245032 555020689 /nfs/dbraw/zinc/02/06/89/555020689.db2.gz RDRGXFLDPAJHDX-UHFFFAOYSA-N 0 0 466.574 4.666 50 30 JJEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C#N)cc1)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N2 ZINC000009252531 555027476 /nfs/dbraw/zinc/02/74/76/555027476.db2.gz TYSGCZFVACWHNZ-RPWUZVMVSA-N 0 0 481.943 4.588 50 30 JJEARN Cc1cccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 ZINC000009284076 555056396 /nfs/dbraw/zinc/05/63/96/555056396.db2.gz PSXPQRRAJISJJB-UHFFFAOYSA-N 0 0 489.626 4.657 50 30 JJEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)sc2C1 ZINC000009347647 555113609 /nfs/dbraw/zinc/11/36/09/555113609.db2.gz LVZGQAOVWSAHBI-UHFFFAOYSA-N 0 0 487.578 4.583 50 30 JJEARN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 ZINC000009380145 555142246 /nfs/dbraw/zinc/14/22/46/555142246.db2.gz VMYQZULWINSLHZ-DEOSSOPVSA-N 0 0 457.530 4.598 50 30 JJEARN Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1ccncc1 ZINC000009463488 555233781 /nfs/dbraw/zinc/23/37/81/555233781.db2.gz UANSVUSBFXOQDM-UHFFFAOYSA-N 0 0 460.950 4.894 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1 ZINC000009463980 555234987 /nfs/dbraw/zinc/23/49/87/555234987.db2.gz FMOKZJPDGHPHNK-RUZDIDTESA-N 0 0 457.526 4.799 50 30 JJEARN Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)n1-c1ccccc1C ZINC000009478165 555259957 /nfs/dbraw/zinc/25/99/57/555259957.db2.gz RIFQFVAMAGDPKT-UHFFFAOYSA-N 0 0 470.602 4.953 50 30 JJEARN C=CCn1c(SCC(=O)N[C@H](C)c2cccc(Cl)c2)nnc1[C@H]1COc2ccccc2O1 ZINC000009478294 555260166 /nfs/dbraw/zinc/26/01/66/555260166.db2.gz MCAAULNMUMAXLT-FOIQADDNSA-N 0 0 470.982 4.600 50 30 JJEARN N#Cc1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc(-c2cccs2)cc1C(F)(F)F ZINC000009633200 555336007 /nfs/dbraw/zinc/33/60/07/555336007.db2.gz UWFZYYJSMCWVGR-UHFFFAOYSA-N 0 0 475.477 4.601 50 30 JJEARN C=CCn1c(SCC(=O)N(CC)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000013139075 555336242 /nfs/dbraw/zinc/33/62/42/555336242.db2.gz WFPIQNVZXDWSSY-INIZCTEOSA-N 0 0 453.633 4.914 50 30 JJEARN C=CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000009661987 555366661 /nfs/dbraw/zinc/36/66/61/555366661.db2.gz UNDIGYUHGNINMJ-UHFFFAOYSA-N 0 0 461.996 4.547 50 30 JJEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 ZINC000009580507 555386010 /nfs/dbraw/zinc/38/60/10/555386010.db2.gz FICFNIIUBYZIHO-UHFFFAOYSA-N 0 0 494.429 4.885 50 30 JJEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3)S2)cc1 ZINC000013403398 555396260 /nfs/dbraw/zinc/39/62/60/555396260.db2.gz XJKZDASSSLUYQT-PQHDRGKASA-N 0 0 489.553 4.584 50 30 JJEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(F)cc1 ZINC000013424107 555398143 /nfs/dbraw/zinc/39/81/43/555398143.db2.gz OHZRYNJGEHSQJF-LTUQMTLXSA-N 0 0 450.333 4.568 50 30 JJEARN N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 ZINC000009588567 555401070 /nfs/dbraw/zinc/40/10/70/555401070.db2.gz BIKOOVQFXPFGBY-UHFFFAOYSA-N 0 0 455.952 4.904 50 30 JJEARN CCOC(=O)c1sc(NC(=O)c2cc(I)ccc2Cl)c(C#N)c1C ZINC000009679138 555404117 /nfs/dbraw/zinc/40/41/17/555404117.db2.gz LGWYGIHHIFKXFP-UHFFFAOYSA-N 0 0 474.707 4.615 50 30 JJEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000009605671 555432127 /nfs/dbraw/zinc/43/21/27/555432127.db2.gz VJIQUTKPYOJNMW-KRWDZBQOSA-N 0 0 450.608 4.566 50 30 JJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000013552857 555492966 /nfs/dbraw/zinc/49/29/66/555492966.db2.gz PERGGWIMPREOLR-XMMPIXPASA-N 0 0 451.563 4.817 50 30 JJEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)c(OC)c1OC ZINC000013568581 555506500 /nfs/dbraw/zinc/50/65/00/555506500.db2.gz RRSZKWGAXYZQKT-YLJYHZDGSA-N 0 0 465.546 4.504 50 30 JJEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)cc(OC)c1OC ZINC000013568674 555507107 /nfs/dbraw/zinc/50/71/07/555507107.db2.gz XEQPVGYXTFOUIC-PXNSSMCTSA-N 0 0 465.546 4.504 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccco1 ZINC000013570474 555508927 /nfs/dbraw/zinc/50/89/27/555508927.db2.gz LTWPLIWOROFKPQ-DEOSSOPVSA-N 0 0 461.514 4.782 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(OC)c2OC)cc1OC ZINC000013571616 555509910 /nfs/dbraw/zinc/50/99/10/555509910.db2.gz OLTHPNNCZZOSHP-FYSMJZIKSA-N 0 0 476.529 4.976 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(OC)c2OC)cc1OC ZINC000013571619 555510058 /nfs/dbraw/zinc/51/00/58/555510058.db2.gz OLTHPNNCZZOSHP-GYCJOSAFSA-N 0 0 476.529 4.976 50 30 JJEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019850672 555510915 /nfs/dbraw/zinc/51/09/15/555510915.db2.gz RMQRBNGMMYOARQ-QHCPKHFHSA-N 0 0 466.484 4.936 50 30 JJEARN N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nc(N2CCOCC2)c2c1CCCC2 ZINC000013592977 555528205 /nfs/dbraw/zinc/52/82/05/555528205.db2.gz INIVYPSQDFLCBD-UHFFFAOYSA-N 0 0 477.417 4.706 50 30 JJEARN C=C(C)COc1cc2oc(=O)c(CC(=O)NCCc3ccc(OC)cc3)c(C)c2cc1Cl ZINC000013610064 555533964 /nfs/dbraw/zinc/53/39/64/555533964.db2.gz BJAZZBMQWAOOKU-UHFFFAOYSA-N 0 0 455.938 4.620 50 30 JJEARN CC(=O)Nc1ccc(/C=C/C(=O)c2cncc(C(=O)/C=C/c3ccc(NC(C)=O)cc3)c2)cc1 ZINC000019908282 555536397 /nfs/dbraw/zinc/53/63/97/555536397.db2.gz XTGHJMYDVQMLOW-FNCQTZNRSA-N 0 0 453.498 4.791 50 30 JJEARN Cc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12 ZINC000013625927 555539256 /nfs/dbraw/zinc/53/92/56/555539256.db2.gz KXQPGQJMEQRZSP-RPPGKUMJSA-N 0 0 453.531 4.845 50 30 JJEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2SCc2ccccc2)CC1 ZINC000009846591 555546136 /nfs/dbraw/zinc/54/61/36/555546136.db2.gz IBBQTYNWZBJGER-UHFFFAOYSA-N 0 0 491.638 4.890 50 30 JJEARN Cc1onc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1COc1ccc([N+](=O)[O-])cc1 ZINC000013641325 555547547 /nfs/dbraw/zinc/54/75/47/555547547.db2.gz XUAMYCKGCIQYFI-GFCCVEGCSA-N 0 0 452.492 4.781 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc3c(c2)OCO3)cc1 ZINC000019938732 555557252 /nfs/dbraw/zinc/55/72/52/555557252.db2.gz KGBHFGQYIKDZNU-DCFHFQCYSA-N 0 0 489.568 4.985 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000019954692 555570139 /nfs/dbraw/zinc/57/01/39/555570139.db2.gz UNAHLEJNWDDJBU-YIGJPRQDSA-N 0 0 494.569 4.740 50 30 JJEARN C=CCn1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nc2sc(CC)cc2c1=O ZINC000009988278 555586821 /nfs/dbraw/zinc/58/68/21/555586821.db2.gz NACWHDHYAKCWOQ-QGZVFWFLSA-N 0 0 471.648 4.779 50 30 JJEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000013719219 555595435 /nfs/dbraw/zinc/59/54/35/555595435.db2.gz ZJMRZCOGUQNPKU-IBGZPJMESA-N 0 0 457.317 4.507 50 30 JJEARN COc1ccc(N2COc3ccc4c(c3C2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C4=O)cc1 ZINC000013731927 555604189 /nfs/dbraw/zinc/60/41/89/555604189.db2.gz AKVTWOKZIVIXHG-JJFYIABZSA-N 0 0 475.497 4.694 50 30 JJEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2C1CCCCC1 ZINC000013748253 555607384 /nfs/dbraw/zinc/60/73/84/555607384.db2.gz LSWPOSAAGCNZRR-HSZRJFAPSA-N 0 0 466.475 4.675 50 30 JJEARN COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(OC)c(OC)c3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)cc1 ZINC000020075998 555628541 /nfs/dbraw/zinc/62/85/41/555628541.db2.gz GECQGQHOIGYOKE-KCHLEUMXSA-N 0 0 491.547 4.997 50 30 JJEARN CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1 ZINC000010165915 555638582 /nfs/dbraw/zinc/63/85/82/555638582.db2.gz PQBUPCIYCIORKN-UHFFFAOYSA-N 0 0 453.589 4.700 50 30 JJEARN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC ZINC000013881032 555639300 /nfs/dbraw/zinc/63/93/00/555639300.db2.gz NEIUHNGAPDZRDL-KGENOOAVSA-N 0 0 452.532 4.634 50 30 JJEARN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(Br)cc1OCC(=O)Nc1ccccc1 ZINC000013882091 555640206 /nfs/dbraw/zinc/64/02/06/555640206.db2.gz YYHSHVSSWXKYTQ-ZMOGYAJESA-N 0 0 499.321 4.829 50 30 JJEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCCOc1ccc(C)cc1 ZINC000013898399 555644926 /nfs/dbraw/zinc/64/49/26/555644926.db2.gz XDTWNNGWJLFMJL-BUVRLJJBSA-N 0 0 466.450 4.724 50 30 JJEARN COc1cc(/C=N/NC(N)=S)cc(Br)c1OCCOc1cc(C)ccc1C(C)C ZINC000013899430 555645734 /nfs/dbraw/zinc/64/57/34/555645734.db2.gz UBWHESPPSPUYGW-WYMPLXKRSA-N 0 0 480.428 4.514 50 30 JJEARN C=CCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000020161245 555677057 /nfs/dbraw/zinc/67/70/57/555677057.db2.gz OOFBSXYADHLOKP-UHFFFAOYSA-N 0 0 463.632 4.792 50 30 JJEARN CC(C)(C)c1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020171193 555680726 /nfs/dbraw/zinc/68/07/26/555680726.db2.gz WOIVQWXBACNVFR-ZOYLIWTNSA-N 0 0 488.628 4.684 50 30 JJEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc(Br)c1OCC ZINC000020175630 555681614 /nfs/dbraw/zinc/68/16/14/555681614.db2.gz SOAWHQMYDBJAPO-OEAKJJBVSA-N 0 0 477.380 4.712 50 30 JJEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnc(Cc2cccc3ccccc32)n1N ZINC000014086046 555684156 /nfs/dbraw/zinc/68/41/56/555684156.db2.gz DBEUZHMOBZIXHG-JLPGSUDCSA-N 0 0 469.614 4.709 50 30 JJEARN CCCN(CCC)S(=O)(=O)c1ccc2[nH]cc(/C=N/NC(=S)Nc3cc(C)ccc3C)c2c1 ZINC000020183281 555690187 /nfs/dbraw/zinc/69/01/87/555690187.db2.gz YVZRPBPCIDVAFE-WGOQTCKBSA-N 0 0 485.679 4.916 50 30 JJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2cc3cc(Cl)ccc3nc2C)c1C#N ZINC000010468765 555718244 /nfs/dbraw/zinc/71/82/44/555718244.db2.gz KQWXAJTYJPZSRX-UHFFFAOYSA-N 0 0 476.920 4.923 50 30 JJEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccccc1SCc1ccsc1 ZINC000014230510 555736895 /nfs/dbraw/zinc/73/68/95/555736895.db2.gz USGQSUGZJIBKIC-UHFFFAOYSA-N 0 0 471.629 4.763 50 30 JJEARN CCCC1=C(C(=O)OCC)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)[C@@H](C(=O)OCC)C2=O)N1 ZINC000020351770 555780104 /nfs/dbraw/zinc/78/01/04/555780104.db2.gz XTKHMEZHGQMLSL-WUMKDDEVSA-N 0 0 488.584 4.576 50 30 JJEARN CCOC(=O)c1ccn(CSc2nc(C(F)(F)F)cc(-c3ccc(F)cc3)c2C#N)n1 ZINC000020602336 555843093 /nfs/dbraw/zinc/84/30/93/555843093.db2.gz CGUJQLXMOUJMDX-UHFFFAOYSA-N 0 0 450.417 4.901 50 30 JJEARN COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1 ZINC000021946791 555857583 /nfs/dbraw/zinc/85/75/83/555857583.db2.gz OYNDJUQDHIVXHC-VJGNERBWSA-N 0 0 461.521 4.988 50 30 JJEARN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3[N+](=O)[O-])c(OCC)c2)SC1=S ZINC000022309968 555920071 /nfs/dbraw/zinc/92/00/71/555920071.db2.gz WTEWFMNJKZLYLE-MOSHPQCFSA-N 0 0 456.545 4.960 50 30 JJEARN N#C[C@@H](c1ccc(Br)cc1)N1CCN([C@H](C#N)c2ccc(Br)cc2)CC1 ZINC000022924986 555977424 /nfs/dbraw/zinc/97/74/24/555977424.db2.gz IGAONFVLUHPZQU-BGYRXZFFSA-N 0 0 474.200 4.659 50 30 JJEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1N1CCc2ccccc2C1 ZINC000012421303 555978921 /nfs/dbraw/zinc/97/89/21/555978921.db2.gz NLHFFGSFAOWACT-UHFFFAOYSA-N 0 0 496.592 4.523 50 30 JJEARN CC[C@H](c1nnc(SCC(=O)N(CCC#N)c2ccc(C)cc2)n1Cc1ccccc1)N(C)C ZINC000012529620 555999387 /nfs/dbraw/zinc/99/93/87/555999387.db2.gz JOZVMQDOGMTPBL-HSZRJFAPSA-N 0 0 476.650 4.687 50 30 JJEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)Cc4cccc5ccccc54)CC3)o2)c1 ZINC000015840308 556023395 /nfs/dbraw/zinc/02/33/95/556023395.db2.gz SLRYCOSEHGVJRS-OUKQBFOZSA-N 0 0 478.552 4.770 50 30 JJEARN COc1ccc(-n2c(-c3ccc(Cl)cc3)nn(CN(CCC#N)CCC#N)c2=S)cc1 ZINC000012554207 556038292 /nfs/dbraw/zinc/03/82/92/556038292.db2.gz RPIGFLHFJZBONI-UHFFFAOYSA-N 0 0 452.971 4.819 50 30 JJEARN CN(CCc1ccccc1)C(=O)c1ccc(NN=C2C(=O)Nc3ccc(Br)cc32)cc1 ZINC000023334248 556043622 /nfs/dbraw/zinc/04/36/22/556043622.db2.gz XEOIHCIDPGAGSQ-UHFFFAOYSA-N 0 0 477.362 4.532 50 30 JJEARN COc1cccc([C@H](CN2CCN(C(=O)c3ccc(C)cc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023335261 556044632 /nfs/dbraw/zinc/04/46/32/556044632.db2.gz DQEAMNBMCMIQOM-NDEPHWFRSA-N 0 0 469.585 4.591 50 30 JJEARN COc1cccc([C@@H](CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023427905 556054307 /nfs/dbraw/zinc/05/43/07/556054307.db2.gz LYZXHMRDJXFLLO-HHHXNRCGSA-N 0 0 490.003 4.936 50 30 JJEARN C=CCN(C)C(=O)c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21 ZINC000023431532 556055864 /nfs/dbraw/zinc/05/58/64/556055864.db2.gz DMVDLRCMUVSWGO-UHFFFAOYSA-N 0 0 454.496 4.838 50 30 JJEARN CC(C)n1ncc2c1nc(-c1ccccc1)cc2C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000023438026 556058886 /nfs/dbraw/zinc/05/88/86/556058886.db2.gz DWMRRGYFMRMCCO-UHFFFAOYSA-N 0 0 464.573 4.509 50 30 JJEARN C=CCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nc2sc(CC)cc2c1=O ZINC000012568170 556068319 /nfs/dbraw/zinc/06/83/19/556068319.db2.gz YASHAMXDKUISEV-UHFFFAOYSA-N 0 0 467.660 4.780 50 30 JJEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(COc2ccc(Cl)cc2)cc1 ZINC000012568195 556068325 /nfs/dbraw/zinc/06/83/25/556068325.db2.gz MWWQORPFUPRAQU-UHFFFAOYSA-N 0 0 483.977 4.642 50 30 JJEARN O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000023955638 556103942 /nfs/dbraw/zinc/10/39/42/556103942.db2.gz YSNHFOMCMXPQDC-UHFFFAOYSA-N 0 0 469.517 4.656 50 30 JJEARN C=CCN(C(=O)c1cc(S(=O)(=O)N2CCCC[C@@H]2C)ccc1C)c1nc2c(s1)CCCC2 ZINC000023996005 556115806 /nfs/dbraw/zinc/11/58/06/556115806.db2.gz XPRSVIUQRYXIPT-SFHVURJKSA-N 0 0 473.664 4.726 50 30 JJEARN C=CCN(CC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC)Cc1cccs1 ZINC000012876028 556121788 /nfs/dbraw/zinc/12/17/88/556121788.db2.gz OLBDWYSYLRBOTD-UHFFFAOYSA-N 0 0 465.575 4.644 50 30 JJEARN C=C(C)COc1ccc2c(C)c(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)c(=O)oc2c1C ZINC000012898202 556125516 /nfs/dbraw/zinc/12/55/16/556125516.db2.gz FDQLSBDPOWCXAE-UHFFFAOYSA-N 0 0 477.557 4.509 50 30 biogenic JJEARN C=CCc1ccc(OCCOc2cccc(/C=C3/C(=N)N4N=C(C)SC4=NC3=O)c2)c(OC)c1 ZINC000016116022 556126936 /nfs/dbraw/zinc/12/69/36/556126936.db2.gz IBDGVWNYAYLAJL-QNPCYTEQSA-N 0 0 476.558 4.521 50 30 JJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000016713620 556154322 /nfs/dbraw/zinc/15/43/22/556154322.db2.gz WGWPPBRQLMDBRT-AREMUKBSSA-N 0 0 487.552 4.889 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000016734376 556155694 /nfs/dbraw/zinc/15/56/94/556155694.db2.gz YISSJWFLJPGWFM-XMMPIXPASA-N 0 0 475.497 4.640 50 30 JJEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCCC[C@@H]2c2nc3ccccc3s2)c1C#N ZINC000024993504 556171553 /nfs/dbraw/zinc/17/15/53/556171553.db2.gz CWMWMTZTNVXTND-SIKLNZKXSA-N 0 0 477.634 4.931 50 30 JJEARN CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)n(-c2ccc(F)cc2)n1 ZINC000025147910 556186774 /nfs/dbraw/zinc/18/67/74/556186774.db2.gz MIGJMINOQKRHSZ-UHFFFAOYSA-N 0 0 454.461 4.979 50 30 JJEARN COc1ccccc1[C@H]1c2c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2NC2=C1C(=O)CCC2 ZINC000016973126 556192155 /nfs/dbraw/zinc/19/21/55/556192155.db2.gz BDFGECNOTCTIAD-HXUWFJFHSA-N 0 0 490.541 4.956 50 30 JJEARN N#CCCN(Cc1cccnc1)Cn1nc(-c2ccc(Cl)cc2)n(C[C@@H]2CCCO2)c1=S ZINC000025435835 556215347 /nfs/dbraw/zinc/21/53/47/556215347.db2.gz DSAXDXQPNUCYPK-NRFANRHFSA-N 0 0 469.014 4.682 50 30 JJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Br)cc1 ZINC000017085092 556215789 /nfs/dbraw/zinc/21/57/89/556215789.db2.gz DWOPKRKUQPKSGP-BJUXRVGASA-N 0 0 462.344 4.735 50 30 JJEARN N#CCSc1ccccc1NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1 ZINC000013027396 556220448 /nfs/dbraw/zinc/22/04/48/556220448.db2.gz COSVQAHKQZMWHK-ALOPSCKCSA-N 0 0 462.662 4.787 50 30 JJEARN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 ZINC000025763169 556232567 /nfs/dbraw/zinc/23/25/67/556232567.db2.gz AQIXDMWMMSVQLH-HXUWFJFHSA-N 0 0 456.315 4.590 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cn2)[C@H]3c2cccnc2)cc1 ZINC000025783109 556235104 /nfs/dbraw/zinc/23/51/04/556235104.db2.gz GATIQHGWEISXEY-KDYSTLNUSA-N 0 0 480.568 4.794 50 30 JJEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4ccc(OC)c(OC)c4)nn32)cc1 ZINC000017242716 556243538 /nfs/dbraw/zinc/24/35/38/556243538.db2.gz AJHABTUIDCXBNV-QHCPKHFHSA-N 0 0 460.534 4.629 50 30 JJEARN COc1cc([C@@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@](C)(O)[C@@H]2C(C)=O)ccc1O ZINC000017680797 556263955 /nfs/dbraw/zinc/26/39/55/556263955.db2.gz RFVHJIZLWILSIT-SMIHKQSGSA-N 0 0 488.378 4.562 50 30 JJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000026896298 556265460 /nfs/dbraw/zinc/26/54/60/556265460.db2.gz XDMGULPJBODFHB-DEOSSOPVSA-N 0 0 475.497 4.640 50 30 JJEARN CCCCC(=NNC(=N)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O)c1ccccc1 ZINC000027062434 556273586 /nfs/dbraw/zinc/27/35/86/556273586.db2.gz SNMPYZPRAICUQX-QRUUQNQBSA-N 0 0 452.580 4.569 50 30 JJEARN N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2csc(-c3ccccc3Cl)n2)CC1 ZINC000027104265 556274104 /nfs/dbraw/zinc/27/41/04/556274104.db2.gz CMQTZAUSCLFUHC-UHFFFAOYSA-N 0 0 451.939 4.905 50 30 JJEARN Cc1nc(-c2ccc(F)cc2)sc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 ZINC000018018413 556276775 /nfs/dbraw/zinc/27/67/75/556276775.db2.gz RUMLLDTWQQPDET-UHFFFAOYSA-N 0 0 492.532 4.984 50 30 JJEARN COc1ccc(CN2C(=O)C[C@@H](C(=O)NCCc3ccccc3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000027522385 556286375 /nfs/dbraw/zinc/28/63/75/556286375.db2.gz QUHJHIQYXGHUDN-IOYDYCAWSA-N 0 0 491.588 4.715 50 30 JJEARN COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccccc2)cc1 ZINC000027522600 556286704 /nfs/dbraw/zinc/28/67/04/556286704.db2.gz TYNJOBRZLQRRCL-MLNTVTBVSA-N 0 0 489.597 4.907 50 30 JJEARN COc1ccc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccc(Cl)c(Cl)c2)cc1OC ZINC000027530979 556291384 /nfs/dbraw/zinc/29/13/84/556291384.db2.gz HBVLVTCUDUDESX-UHFFFAOYSA-N 0 0 471.296 4.657 50 30 JJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000027532746 556292892 /nfs/dbraw/zinc/29/28/92/556292892.db2.gz OTBOUKXHUAJSOI-NRFANRHFSA-N 0 0 452.898 4.558 50 30 JJEARN C=CCc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(C)SC4=NC3=O)cc2)c(OC)c1 ZINC000027549594 556296181 /nfs/dbraw/zinc/29/61/81/556296181.db2.gz AQSCDAYBVGHPNF-QNPCYTEQSA-N 0 0 476.558 4.521 50 30 JJEARN COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)nc2-c2ccc(OC)cc2)cc1 ZINC000018196074 556302763 /nfs/dbraw/zinc/30/27/63/556302763.db2.gz UIRRAOZRRYOWBR-UHFFFAOYSA-N 0 0 483.553 4.825 50 30 JJEARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(C(C)C)cc3)C2)cc(OC)c1OC ZINC000018198169 556304999 /nfs/dbraw/zinc/30/49/99/556304999.db2.gz RZMJXSZPBRQXDB-BVZFJXPGSA-N 0 0 474.561 4.843 50 30 JJEARN C[C@H](Cc1ccc2c(c1)OCO2)[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccn3)nn21 ZINC000018198683 556305929 /nfs/dbraw/zinc/30/59/29/556305929.db2.gz HKDKLUQJVBRRNO-IQMFZBJNSA-N 0 0 475.574 4.547 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(Cl)cc3Cl)C2)cc1OC ZINC000018199037 556306510 /nfs/dbraw/zinc/30/65/10/556306510.db2.gz VABMPXADTUEXRI-GTJPDFRWSA-N 0 0 486.359 4.600 50 30 JJEARN C=CCn1c(=O)c2c(C3CC3)csc2nc1SCCN1c2cccc3cccc(c23)S1(=O)=O ZINC000013108839 556306581 /nfs/dbraw/zinc/30/65/81/556306581.db2.gz ULDGKORNULYKBT-UHFFFAOYSA-N 0 0 495.651 4.976 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(Cl)cc3Cl)C2)cc1OC ZINC000018199035 556306637 /nfs/dbraw/zinc/30/66/37/556306637.db2.gz VABMPXADTUEXRI-QKVFXAPYSA-N 0 0 486.359 4.600 50 30 JJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccnc3ccccc32)cc1OC ZINC000018200588 556308270 /nfs/dbraw/zinc/30/82/70/556308270.db2.gz MMADDGNOYKMTBL-CMJOXMDJSA-N 0 0 468.513 4.639 50 30 JJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000027987971 556310907 /nfs/dbraw/zinc/31/09/07/556310907.db2.gz YKJWPTIZRHAITC-QFIPXVFZSA-N 0 0 457.954 4.908 50 30 JJEARN COc1ccc(OC)c([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000028052654 556314955 /nfs/dbraw/zinc/31/49/55/556314955.db2.gz SDIRMTLREGYUBS-LMKMVOKYSA-N 0 0 476.529 4.976 50 30 JJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c(OC)c1 ZINC000028052656 556314971 /nfs/dbraw/zinc/31/49/71/556314971.db2.gz IPVXRXHUGNMOHC-CPJLOUKISA-N 0 0 476.529 4.976 50 30 JJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c(OC)c1 ZINC000028052660 556314993 /nfs/dbraw/zinc/31/49/93/556314993.db2.gz IPVXRXHUGNMOHC-IVCQMTBJSA-N 0 0 476.529 4.976 50 30 JJEARN C=CCn1c(SCC(=O)N[C@@H](C)c2cccc(Cl)c2)nnc1[C@@H]1COc2ccccc2O1 ZINC000013113338 556317596 /nfs/dbraw/zinc/31/75/96/556317596.db2.gz MCAAULNMUMAXLT-YWZLYKJASA-N 0 0 470.982 4.600 50 30 JJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(I)c1 ZINC000019313873 556340170 /nfs/dbraw/zinc/34/01/70/556340170.db2.gz NYVBSPBIIQVZRP-HTAPYJJXSA-N 0 0 499.348 4.826 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 ZINC000019760860 556366858 /nfs/dbraw/zinc/36/68/58/556366858.db2.gz GQPKQMMTUQDVGD-KDYSTLNUSA-N 0 0 473.569 4.956 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1Br ZINC000019761656 556367094 /nfs/dbraw/zinc/36/70/94/556367094.db2.gz ZYDAYUVXKISOEX-FQEVSTJZSA-N 0 0 478.383 4.633 50 30 JJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccnc2)cc1 ZINC000019762168 556367154 /nfs/dbraw/zinc/36/71/54/556367154.db2.gz GSLWEEQQKSGXEE-RXFWQSSRSA-N 0 0 458.558 4.938 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000019770447 556368172 /nfs/dbraw/zinc/36/81/72/556368172.db2.gz OXEITCSEXPPNOJ-WAIKUNEKSA-N 0 0 467.949 4.979 50 30 JJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000019798478 556375888 /nfs/dbraw/zinc/37/58/88/556375888.db2.gz UNFPRBDIAYBGBR-YIGJPRQDSA-N 0 0 494.569 4.740 50 30 JJEARN COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c([N+](=O)[O-])cc1OC ZINC000019805282 556378994 /nfs/dbraw/zinc/37/89/94/556378994.db2.gz UOJHHNJBYGQZCI-QHCPKHFHSA-N 0 0 484.549 4.702 50 30 JJEARN N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCCCN1CCOCC1 ZINC000032594057 556448557 /nfs/dbraw/zinc/44/85/57/556448557.db2.gz NHZISMKYTHTZDF-UHFFFAOYSA-N 0 0 452.942 4.580 50 30 JJEARN COc1cc([C@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000032655180 556466164 /nfs/dbraw/zinc/46/61/64/556466164.db2.gz QEHBLUMPJOVLTJ-OAQYLSRUSA-N 0 0 489.597 4.977 50 30 JJEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)cs1 ZINC000032739301 556479250 /nfs/dbraw/zinc/47/92/50/556479250.db2.gz AXQFJHROUBLVDH-UHFFFAOYSA-N 0 0 477.590 4.543 50 30 JJEARN N#CCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000032810319 556501307 /nfs/dbraw/zinc/50/13/07/556501307.db2.gz HZMLMAJETHSECS-UHFFFAOYSA-N 0 0 488.396 4.889 50 30 JJEARN CC(C)(C)c1cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)c(O)c(C(C)(C)C)c1 ZINC000032830652 556506346 /nfs/dbraw/zinc/50/63/46/556506346.db2.gz WOGYAJOFFKSWRC-UHFFFAOYSA-N 0 0 450.583 4.687 50 30 JJEARN O=C(Oc1ccc(/C=N\N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-])c1cccc2ccccc21 ZINC000032923359 556541926 /nfs/dbraw/zinc/54/19/26/556541926.db2.gz MJKRNUVLHLHSOM-DICXZTSXSA-N 0 0 465.421 4.597 50 30 JJEARN Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 ZINC000032922901 556541944 /nfs/dbraw/zinc/54/19/44/556541944.db2.gz HSFREFPPKFBBHH-UHFFFAOYSA-N 0 0 464.938 4.576 50 30 JJEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(OC)c(OC)c2)c1 ZINC000032943034 556553321 /nfs/dbraw/zinc/55/33/21/556553321.db2.gz WTQGRLUXRDZJMV-UHFFFAOYSA-N 0 0 472.545 4.634 50 30 biogenic JJEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(F)cc2)cc1OC ZINC000032943070 556553374 /nfs/dbraw/zinc/55/33/74/556553374.db2.gz FLVPZWCVZXSTAI-UHFFFAOYSA-N 0 0 460.509 4.765 50 30 biogenic JJEARN CC(=O)Nc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(F)cc2)c1 ZINC000032943197 556553898 /nfs/dbraw/zinc/55/38/98/556553898.db2.gz SIQXZZMRMWHYNC-UHFFFAOYSA-N 0 0 457.509 4.706 50 30 JJEARN COc1ccc(NC(=NC(=O)c2ccc(F)cc2)N2CCN(c3cc(C)ccc3C)CC2)cc1OC ZINC000032946260 556560891 /nfs/dbraw/zinc/56/08/91/556560891.db2.gz INEKKANKAUGIPT-UHFFFAOYSA-N 0 0 490.579 4.890 50 30 JJEARN COc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2OC)CC1 ZINC000032946173 556560954 /nfs/dbraw/zinc/56/09/54/556560954.db2.gz AOKLMQYYMXFBAK-UHFFFAOYSA-N 0 0 478.980 4.788 50 30 JJEARN COc1cc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)ccc1OCc1c(C)noc1C ZINC000032957445 556570572 /nfs/dbraw/zinc/57/05/72/556570572.db2.gz OZIMBFVVCZUDAT-VULFUBBASA-N 0 0 490.556 4.916 50 30 JJEARN CCN(c1ccc(NC(=O)COc2ccccc2C(=O)c2cc(C#N)c(=O)n(C3CC3)c2)cc1)C(C)C ZINC000032957756 556571372 /nfs/dbraw/zinc/57/13/72/556571372.db2.gz IMDBTESRZPILQH-UHFFFAOYSA-N 0 0 498.583 4.538 50 30 JJEARN Cc1ccc(NC(=O)COc2ccc(F)cc2C(=O)c2cc(C#N)c(=O)n(C3CCCCC3)c2)cc1 ZINC000032957987 556572007 /nfs/dbraw/zinc/57/20/07/556572007.db2.gz LWUXUJPDYLOTCF-UHFFFAOYSA-N 0 0 487.531 4.921 50 30 JJEARN CC(C)CC(=O)N[C@@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl ZINC000008672770 562949989 /nfs/dbraw/zinc/94/99/89/562949989.db2.gz ACCZQFYCWSMYTA-HNNXBMFYSA-N 0 0 467.875 4.644 50 30 aggregator JJEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1 ZINC000008683479 562951787 /nfs/dbraw/zinc/95/17/87/562951787.db2.gz CCPNBNPNOBGXFV-VURSCBJASA-N 0 0 485.656 4.673 50 30 JJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000008695052 569593506 /nfs/dbraw/zinc/59/35/06/569593506.db2.gz AMTXBOGXRHSCFJ-JOCHJYFZSA-N 0 0 489.399 4.602 50 30 JJEARN O=C(C=CNc1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)cc1)c1ccc2c(c1)OCO2 ZINC000008716741 569596546 /nfs/dbraw/zinc/59/65/46/569596546.db2.gz GSYHROYSTXCKOL-WGDLNXRISA-N 0 0 456.454 4.761 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(Cl)cc2)Nc2cc(C)ccc2OC)c1C ZINC000032971563 569603837 /nfs/dbraw/zinc/60/38/37/569603837.db2.gz WHVMWFSQQVWUHJ-UHFFFAOYSA-N 0 0 453.974 4.888 50 30 JJEARN CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(Cl)c2)NCc2c(C)nn(CC)c2C)cc1 ZINC000032971686 569603879 /nfs/dbraw/zinc/60/38/79/569603879.db2.gz AWKVTCUXFWIVGC-UHFFFAOYSA-N 0 0 481.984 4.748 50 30 JJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Br)Nc2cc(C)ccc2OC)c1C ZINC000032972142 569604142 /nfs/dbraw/zinc/60/41/42/569604142.db2.gz GXJSUKCNDHNBHA-UHFFFAOYSA-N 0 0 498.425 4.997 50 30 JJEARN CCc1ccccc1NC(=NC(=O)c1ccccc1Br)NCc1c(C)nn(C)c1C ZINC000032972613 569604314 /nfs/dbraw/zinc/60/43/14/569604314.db2.gz HIIQYSIPUYTOLM-UHFFFAOYSA-N 0 0 468.399 4.760 50 30 JJEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cccc(SC)c2)cc1OCC ZINC000032972532 569604317 /nfs/dbraw/zinc/60/43/17/569604317.db2.gz STSZXRMBQATBIJ-UHFFFAOYSA-N 0 0 495.649 4.954 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1Br)Nc1cccc(C)c1C ZINC000032972615 569604355 /nfs/dbraw/zinc/60/43/55/569604355.db2.gz ZWLZZYJKUGNFBX-UHFFFAOYSA-N 0 0 468.399 4.814 50 30 JJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1Br)Nc1ccc(C)cc1C ZINC000032972606 569604369 /nfs/dbraw/zinc/60/43/69/569604369.db2.gz BHNGTGCUQLLRRH-UHFFFAOYSA-N 0 0 468.399 4.814 50 30 JJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(OC)c(OC)c2)c1C ZINC000032973441 569604939 /nfs/dbraw/zinc/60/49/39/569604939.db2.gz ABMDTSNBWMXUBM-UHFFFAOYSA-N 0 0 484.000 4.631 50 30 JJEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(Cl)cc1)NCCc1c(C)nn(C)c1C ZINC000032973549 569605083 /nfs/dbraw/zinc/60/50/83/569605083.db2.gz AMWJOJBFXPVASF-UHFFFAOYSA-N 0 0 474.392 4.793 50 30 JJEARN COc1cccc(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973538 569605113 /nfs/dbraw/zinc/60/51/13/569605113.db2.gz VSEXDFRRTKDVHH-UHFFFAOYSA-N 0 0 473.499 4.505 50 30 JJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C)c(F)c1)Nc1ccc(F)c(Cl)c1 ZINC000032973730 569605155 /nfs/dbraw/zinc/60/51/55/569605155.db2.gz WUCFKARTFOATIW-UHFFFAOYSA-N 0 0 459.928 4.718 50 30 JJEARN COc1cc(OC)cc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000032984343 569607425 /nfs/dbraw/zinc/60/74/25/569607425.db2.gz XWZPJHLFLOFECD-UHFFFAOYSA-N 0 0 453.491 4.801 50 30 JJEARN COc1cc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccc(F)cc32)cc(OC)c1OC ZINC000032984327 569607436 /nfs/dbraw/zinc/60/74/36/569607436.db2.gz UQLXKLDAUNDPBM-UHFFFAOYSA-N 0 0 469.490 4.501 50 30 JJEARN COc1ccc(C(=O)C2=CN(c3cccc(C)c3)c3cc(F)ccc3S2(=O)=O)cc1OC ZINC000032984501 569607642 /nfs/dbraw/zinc/60/76/42/569607642.db2.gz GTLNZEKKZUTBDU-UHFFFAOYSA-N 0 0 453.491 4.801 50 30 JJEARN CCOc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984479 569607654 /nfs/dbraw/zinc/60/76/54/569607654.db2.gz DAKLALULJFEBGX-UHFFFAOYSA-N 0 0 465.527 4.752 50 30 JJEARN Cc1csc(N(C(=O)COc2ccc(I)cc2)c2ccc(C#N)cc2)n1 ZINC000062620713 569613219 /nfs/dbraw/zinc/61/32/19/569613219.db2.gz XAUXYEVGHVWYRY-UHFFFAOYSA-N 0 0 475.311 4.672 50 30 JJEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)c(OC)cc2OC)ccc1O ZINC000033026425 569621207 /nfs/dbraw/zinc/62/12/07/569621207.db2.gz CHFZWAJRZYEUTH-BZQUYTCOSA-N 0 0 492.528 4.681 50 30 JJEARN C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c(S(=O)(=O)c3ccc(OC)cc3)csc21 ZINC000064798956 569630865 /nfs/dbraw/zinc/63/08/65/569630865.db2.gz KEKAFVLOSASKOA-GOSISDBHSA-N 0 0 485.583 4.637 50 30 JJEARN C=CCOc1cccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(OC)cc4)csc32)c1 ZINC000064799231 569631112 /nfs/dbraw/zinc/63/11/12/569631112.db2.gz XGQCMLPSPMVNTF-LJQANCHMSA-N 0 0 455.557 4.628 50 30 JJEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2cccc(Cl)c2C)c1C ZINC000064813793 569632154 /nfs/dbraw/zinc/63/21/54/569632154.db2.gz FBATVSWNTNBKAG-UHFFFAOYSA-N 0 0 461.953 4.504 50 30 JJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2ccccc2c1 ZINC000033834448 569636140 /nfs/dbraw/zinc/63/61/40/569636140.db2.gz FZFMJVMXSXMZIG-OHOZJJFFSA-N 0 0 493.625 4.749 50 30 JJEARN COc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)ccc1O ZINC000064873991 569641272 /nfs/dbraw/zinc/64/12/72/569641272.db2.gz HWCWNJRNIDDASC-QHCPKHFHSA-N 0 0 476.508 4.647 50 30 JJEARN O=C(Nc1ccccc1)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1cccc(Br)c1 ZINC000064874182 569641343 /nfs/dbraw/zinc/64/13/43/569641343.db2.gz JEMMQJYJRKHEHC-NRFANRHFSA-N 0 0 463.335 4.920 50 30 JJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1OC ZINC000064874218 569641347 /nfs/dbraw/zinc/64/13/47/569641347.db2.gz LMVNNLMWSQZXAD-HSZRJFAPSA-N 0 0 478.936 4.828 50 30 JJEARN COc1ccc(OC)c([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccccc4)cnn32)c1 ZINC000064874042 569641371 /nfs/dbraw/zinc/64/13/71/569641371.db2.gz NYQYXLJOQXFBTA-DEOSSOPVSA-N 0 0 472.545 4.811 50 30 JJEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)ccc1O ZINC000064874152 569641386 /nfs/dbraw/zinc/64/13/86/569641386.db2.gz FJAKNYRXJQHJBJ-QFIPXVFZSA-N 0 0 464.909 4.525 50 30 JJEARN C=CCN1CCN(C(=O)c2csc(-c3ccc(OCc4ccc(Cl)cc4)cc3)n2)CC1 ZINC000034717229 569652054 /nfs/dbraw/zinc/65/20/54/569652054.db2.gz PUTRUOVOXKSNHX-UHFFFAOYSA-N 0 0 453.995 4.986 50 30 JJEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)c2cc1OC ZINC000065034343 569652585 /nfs/dbraw/zinc/65/25/85/569652585.db2.gz SABKGZKNTZUUNA-UHFFFAOYSA-N 0 0 484.478 4.998 50 30 JJEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000065034334 569652611 /nfs/dbraw/zinc/65/26/11/569652611.db2.gz OPPXINIZUWXRGF-UHFFFAOYSA-N 0 0 454.452 4.989 50 30 JJEARN Cc1ccc(C(=O)Nc2cccc(N3CCCN(Cc4ccccc4C#N)C3=O)c2)cc1[N+](=O)[O-] ZINC000034735408 569653895 /nfs/dbraw/zinc/65/38/95/569653895.db2.gz HWOBUBCYPVTNKR-UHFFFAOYSA-N 0 0 469.501 4.860 50 30 JJEARN COc1ccc2c(c1)C(N1CCN(C(=O)c3cccc(C#N)c3)[C@@H](C)C1)=Nc1ccc(C)cc1O2 ZINC000034813426 569662387 /nfs/dbraw/zinc/66/23/87/569662387.db2.gz YXBNHBIBVVZTFN-IBGZPJMESA-N 0 0 466.541 4.906 50 30 JJEARN C=CCNC(=O)N1CCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3cc(OC)ccc32)C[C@@H]1C ZINC000034814113 569662564 /nfs/dbraw/zinc/66/25/64/569662564.db2.gz SJOQMSUIUMECBI-HNNXBMFYSA-N 0 0 474.483 4.800 50 30 JJEARN N#Cc1ccc(NC(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2csc(COc3ccccc3F)n2)cc1 ZINC000034906427 569670883 /nfs/dbraw/zinc/67/08/83/569670883.db2.gz QBWGALNELJGLIO-PMACEKPBSA-N 0 0 493.564 4.596 50 30 JJEARN C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2nc(N(CC)CC)sc2c1=O ZINC000065320064 569674415 /nfs/dbraw/zinc/67/44/15/569674415.db2.gz NFJHRJJJDVZRFC-UHFFFAOYSA-N 0 0 497.568 4.635 50 30 JJEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccccc1OCc1ccccc1Cl ZINC000035170874 569677393 /nfs/dbraw/zinc/67/73/93/569677393.db2.gz LLCPORPGVDZWOR-KRWDZBQOSA-N 0 0 467.978 4.765 50 30 JJEARN COc1ccc(C[N@@H+](Cc2ccco2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)cc1OC ZINC000035361957 569682322 /nfs/dbraw/zinc/68/23/22/569682322.db2.gz OIAIVSIIVUZNCT-VTTGIDTASA-N 0 0 495.616 4.826 50 30 biogenic JJEARN CC(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)C=C(/C=C/c2sccc2C)CC3(C)C)CC1 ZINC000035414134 569692109 /nfs/dbraw/zinc/69/21/09/569692109.db2.gz PVXYTRQGNKFFJH-AATRIKPKSA-N 0 0 494.686 4.870 50 30 JJEARN CCNc1nc(SCC(=O)Nc2c(C#N)c3c(n2C[C@@H]2CCCO2)CCCC3)nc2ccccc21 ZINC000069599081 569693399 /nfs/dbraw/zinc/69/33/99/569693399.db2.gz PZHXCTBAHXQCPF-KRWDZBQOSA-N 0 0 490.633 4.523 50 30 JJEARN C#CCn1cnc(-c2ccccc2)c1NC(=O)c1ccc(N2C[C@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000072313385 569701896 /nfs/dbraw/zinc/70/18/96/569701896.db2.gz PTEIFSGWTSVUFH-KDURUIRLSA-N 0 0 457.534 4.826 50 30 JJEARN Cc1ccccc1NC(=O)N(C)CCc1noc(-c2ccc(C(=O)N3CCCCCC3)cc2)n1 ZINC000082097297 569708181 /nfs/dbraw/zinc/70/81/81/569708181.db2.gz OQQLTBOVLRWKIF-UHFFFAOYSA-N 0 0 461.566 4.781 50 30 JJEARN Cc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc3c(c2)OCCO3)cc1 ZINC000085581419 569711022 /nfs/dbraw/zinc/71/10/22/569711022.db2.gz SYNWFHIZEGXWDF-UHFFFAOYSA-N 0 0 454.530 4.688 50 30 JJEARN CCOC(=O)C1CC[NH+](Cc2c3c(c(C)cc2[O-])C(=O)/C(=C/c2cc4ccccc4o2)O3)CC1 ZINC000094993329 569721519 /nfs/dbraw/zinc/72/15/19/569721519.db2.gz HIDRGBPOIBUVKZ-UCQKPKSFSA-N 0 0 461.514 4.838 50 30 JJEARN CCCOc1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)C=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000095349901 569722539 /nfs/dbraw/zinc/72/25/39/569722539.db2.gz GFZATAMMPFFEPW-FYWDKMCASA-N 0 0 493.633 4.520 50 30 JJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC ZINC000095483838 569725285 /nfs/dbraw/zinc/72/52/85/569725285.db2.gz SYRDDNLNXNXYJI-VWLOTQADSA-N 0 0 489.572 4.658 50 30 JJEARN C=CCn1c(SCc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccco1 ZINC000095925455 569730105 /nfs/dbraw/zinc/73/01/05/569730105.db2.gz NITOPPWMJLOIAC-UHFFFAOYSA-N 0 0 474.542 4.675 50 30 JJEARN CCCCCCCCCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C ZINC000095926903 569730384 /nfs/dbraw/zinc/73/03/84/569730384.db2.gz BKMBQWNYMVADET-UHFFFAOYSA-N 0 0 457.625 4.935 50 30 JJEARN CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1OC ZINC000095927382 569730495 /nfs/dbraw/zinc/73/04/95/569730495.db2.gz YTOOHMDOBVYUNF-YVLHZVERSA-N 0 0 481.357 4.836 50 30 JJEARN CC(=O)Nc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(C)c2)cc1 ZINC000096094813 569732505 /nfs/dbraw/zinc/73/25/05/569732505.db2.gz CMMUMWXLEJDGJO-UHFFFAOYSA-N 0 0 453.546 4.875 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000097953270 569747535 /nfs/dbraw/zinc/74/75/35/569747535.db2.gz BUXKLADQUAHPTJ-QHCPKHFHSA-N 0 0 477.948 4.770 50 30 JJEARN O=C1c2ccccc2C(=O)N1C[C@](F)(C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F ZINC000097976932 569748337 /nfs/dbraw/zinc/74/83/37/569748337.db2.gz DGNOUFPDDDUHDB-NSHDSACASA-N 0 0 461.202 4.929 50 30 JJEARN CCCCCCCC(=O)N(CCOC)Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1 ZINC000098016668 569749617 /nfs/dbraw/zinc/74/96/17/569749617.db2.gz SXWOFVVHBZUTRO-UHFFFAOYSA-N 0 0 465.587 4.929 50 30 JJEARN CCCCOC(=O)c1cc(NC(=O)CSc2nc(C)cc(COC)c2C#N)ccc1Cl ZINC000098087040 569750609 /nfs/dbraw/zinc/75/06/09/569750609.db2.gz GAWBQAHPBZOMIX-UHFFFAOYSA-N 0 0 461.971 4.749 50 30 JJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cccc(O)c1 ZINC000100136696 569753533 /nfs/dbraw/zinc/75/35/33/569753533.db2.gz LTDVGVXTZVIMAZ-OSPHWJPCSA-N 0 0 467.949 4.597 50 30 JJEARN CCCCCCOc1ccc(-n2c(O)cc(SC(N)=NN=C(C)c3ccc(F)cc3)c2O)cc1 ZINC000100172411 569754702 /nfs/dbraw/zinc/75/47/02/569754702.db2.gz RDAAYEZAXNKUTP-LWKXQZBCSA-N 0 0 484.597 4.889 50 30 JJEARN COc1cc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000100296626 569756905 /nfs/dbraw/zinc/75/69/05/569756905.db2.gz ZPVOXZFTTFMZHC-WBYAUDGUSA-N 0 0 475.526 4.982 50 30 JJEARN CN=C(Nc1ccc(C)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000100567303 569764902 /nfs/dbraw/zinc/76/49/02/569764902.db2.gz UNTAKIVWSNTYBD-INIZCTEOSA-N 0 0 466.788 4.683 50 30 JJEARN Cc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)C[C@@H](c3ccccc3)CC4)C2=O)cc1 ZINC000100583711 569765255 /nfs/dbraw/zinc/76/52/55/569765255.db2.gz JRRBDYSMVCIOBS-CYFREDJKSA-N 0 0 453.567 4.958 50 30 JJEARN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036342106 569765475 /nfs/dbraw/zinc/76/54/75/569765475.db2.gz RPSRGBMHEFOAPL-AHWVRZQESA-N 0 0 495.595 4.657 50 30 JJEARN O=[N+]([O-])c1cc([N+](=O)[O-])c(N=NC(=NN=c2[nH]c3ccccc3[nH]2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000100672705 569766410 /nfs/dbraw/zinc/76/64/10/569766410.db2.gz PLYJQHAGRQMNCO-VNORZSCYSA-N 0 0 475.381 4.845 50 30 JJEARN CCCCCCCCCCCCn1c(N=NCc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100699614 569767040 /nfs/dbraw/zinc/76/70/40/569767040.db2.gz DRLAQWSSJOPAAT-NLRVBDNBSA-N 0 0 497.600 4.698 50 30 JJEARN Cc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(C)n1-c1cccnc1 ZINC000100738416 569768304 /nfs/dbraw/zinc/76/83/04/569768304.db2.gz KZFVKMBXBZZKIV-WFFFFOTMSA-N 0 0 473.602 4.560 50 30 JJEARN C#CCOC[C@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346178 569769022 /nfs/dbraw/zinc/76/90/22/569769022.db2.gz JBJUUTPNXOLXBN-RUZDIDTESA-N 0 0 485.584 4.887 50 30 JJEARN CCOc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)cc1 ZINC000100822227 569771426 /nfs/dbraw/zinc/77/14/26/569771426.db2.gz AVTGOOXMPRIGKP-QYQHSDTDSA-N 0 0 450.491 4.595 50 30 JJEARN CCOc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc3C2=O)cc1 ZINC000100822238 569771447 /nfs/dbraw/zinc/77/14/47/569771447.db2.gz CQHQKTIIOMUIEQ-COOPMVRXSA-N 0 0 476.554 4.854 50 30 JJEARN CCOC(=O)c1c(C)oc2c1C(=CNCCc1ccc(OC)c(OC)c1)C(=O)c1ccccc1-2 ZINC000100859178 569772627 /nfs/dbraw/zinc/77/26/27/569772627.db2.gz PIRDYDOZFMFJEY-HKWRFOASSA-N 0 0 461.514 4.818 50 30 JJEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC(F)F)cc3)C(C(F)(F)F)=Nc3ncnn32)cc1 ZINC000036612263 569777791 /nfs/dbraw/zinc/77/77/91/569777791.db2.gz TXTYYBMMBPJRLW-INIZCTEOSA-N 0 0 466.366 4.602 50 30 JJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(F)F)cc3)C(C(F)(F)F)=Nc3ncnn32)cc1 ZINC000036612262 569777857 /nfs/dbraw/zinc/77/78/57/569777857.db2.gz TXTYYBMMBPJRLW-MRXNPFEDSA-N 0 0 466.366 4.602 50 30 JJEARN Cc1noc(CSc2ccccc2C(=O)OCC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)n1 ZINC000036694448 569780113 /nfs/dbraw/zinc/78/01/13/569780113.db2.gz VSURMMRUZKVGJM-UHFFFAOYSA-N 0 0 484.965 4.736 50 30 JJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 ZINC000037223932 569781655 /nfs/dbraw/zinc/78/16/55/569781655.db2.gz NDZHXORLOUSARU-AGILITTLSA-N 0 0 477.532 4.540 50 30 JJEARN C=CCn1c(SCc2ccc(C(=O)NCc3ccco3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000037397705 569786981 /nfs/dbraw/zinc/78/69/81/569786981.db2.gz JQIFRONXLQHJEZ-UHFFFAOYSA-N 0 0 475.530 4.855 50 30 JJEARN C=CCn1c(SCc2ccc(C(=O)N[C@@H](C)CC)cc2)nnc1-c1ccccc1[N+](=O)[O-] ZINC000037398474 569787183 /nfs/dbraw/zinc/78/71/83/569787183.db2.gz KTIBALXFDWJDOE-INIZCTEOSA-N 0 0 451.552 4.860 50 30 JJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000101287815 569789677 /nfs/dbraw/zinc/78/96/77/569789677.db2.gz VFNHVTUZGUHSHM-AYWGPLOBSA-N 0 0 477.948 4.613 50 30 JJEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)CC(C)C)CC2 ZINC000037603767 569798148 /nfs/dbraw/zinc/79/81/48/569798148.db2.gz VOCLFHBOOPTHPQ-AZGAKELHSA-N 0 0 452.570 4.806 50 30 JJEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)CC(C)C)CC2 ZINC000037603768 569798179 /nfs/dbraw/zinc/79/81/79/569798179.db2.gz VOCLFHBOOPTHPQ-AOYPEHQESA-N 0 0 452.570 4.806 50 30 JJEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2 ZINC000037604586 569798533 /nfs/dbraw/zinc/79/85/33/569798533.db2.gz YGXSEPSNKGAQTL-RPWUZVMVSA-N 0 0 452.570 4.806 50 30 JJEARN Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(CN2C[C@@H](C)C[C@H](C)C2)C1=O ZINC000101682871 569802905 /nfs/dbraw/zinc/80/29/05/569802905.db2.gz MDUUTQAHVAOYNB-VEDLTVQRSA-N 0 0 470.042 4.621 50 30 JJEARN Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)Nc3ccccc3C#N)cc2)cc1 ZINC000038653333 569805838 /nfs/dbraw/zinc/80/58/38/569805838.db2.gz GICQHPZWOAHXOP-UHFFFAOYSA-N 0 0 481.581 4.713 50 30 JJEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000102009328 569808923 /nfs/dbraw/zinc/80/89/23/569808923.db2.gz XRDBPSYUBHRSQJ-WQWSHVPRSA-N 0 0 494.632 4.632 50 30 JJEARN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(O)cc1 ZINC000102169113 569810421 /nfs/dbraw/zinc/81/04/21/569810421.db2.gz YOCKGNCSWLXDHE-NPJIAGGLSA-N 0 0 472.541 4.752 50 30 JJEARN COc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102184432 569810835 /nfs/dbraw/zinc/81/08/35/569810835.db2.gz GRHRDDLVMYFUJB-WXFUMESZSA-N 0 0 485.565 4.558 50 30 JJEARN CN1CCCCC/C1=N/S(=O)(=O)c1cccc(NC(=O)c2ccc(COCC(F)(F)F)cc2)c1 ZINC000040146451 569818125 /nfs/dbraw/zinc/81/81/25/569818125.db2.gz USFNHIJLEPAGTR-HFTWOUSFSA-N 0 0 497.539 4.611 50 30 JJEARN N#C[C@@H](C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1nc2ccccc2s1 ZINC000040162321 569822956 /nfs/dbraw/zinc/82/29/56/569822956.db2.gz HSNYFSASELDOLF-SFHVURJKSA-N 0 0 451.504 4.726 50 30 JJEARN O=C(COC(=O)C[C@](O)(c1ccco1)C(F)(F)F)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000102859415 569824817 /nfs/dbraw/zinc/82/48/17/569824817.db2.gz XFWVHLOXZDOBIE-HNNXBMFYSA-N 0 0 493.278 4.639 50 30 JJEARN CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000102862670 569825240 /nfs/dbraw/zinc/82/52/40/569825240.db2.gz WKHKEJZXAPCLAA-WOOAAIBNSA-N 0 0 480.517 4.702 50 30 JJEARN Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1cccs1 ZINC000102863272 569825459 /nfs/dbraw/zinc/82/54/59/569825459.db2.gz ODKVWSKHQDRQMD-FSSWDIPSSA-N 0 0 475.595 4.920 50 30 JJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102863884 569825470 /nfs/dbraw/zinc/82/54/70/569825470.db2.gz PQNZZJKRFSEQAD-YDJIHCHBSA-N 0 0 468.506 4.630 50 30 JJEARN 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