smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C12OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)C1C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O ZINC000238752142 291365274 /nfs/dbraw/zinc/36/52/74/291365274.db2.gz OYIYCGXVBRNSGO-UHFFFAOYSA-N 0 0 428.525 3.932 40 30 biogenic,in-vitro IHEBRN C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2ccc(OC)c(OC)c2)=N1 ZINC000057401464 518857878 /nfs/dbraw/zinc/85/78/78/518857878.db2.gz NLMDQDUFZIABSP-UHFFFAOYSA-N 0 0 440.525 3.626 40 30 IHEBRN C=CCN1CCN(C(=O)c2cc(C(C)C)n[nH]2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000072351761 518863458 /nfs/dbraw/zinc/86/34/58/518863458.db2.gz NURAJCKFHLWDMP-DEOSSOPVSA-N 0 0 443.551 3.677 40 30 IHEBRN C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2cccc(-c3cccc(OC)c3)c2)C1=O ZINC000072391018 518863495 /nfs/dbraw/zinc/86/34/95/518863495.db2.gz ZQBBMXIDTDVBGF-UKILVPOCSA-N 0 0 448.563 3.557 40 30 IHEBRN C=CCN1CCN(C(=O)c2ccccn2)[C@@H](Cc2cccc(-c3ccc(OC)cc3)c2)C1=O ZINC000072351456 518865058 /nfs/dbraw/zinc/86/50/58/518865058.db2.gz WVYYFFWHWJLRTO-VWLOTQADSA-N 0 0 441.531 3.839 40 30 IHEBRN C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)c2ccn(C)n2)C1 ZINC000072390557 518920577 /nfs/dbraw/zinc/92/05/77/518920577.db2.gz SMJPVCLNELWQPV-HHHXNRCGSA-N 0 0 442.563 3.773 40 30 IHEBRN C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1 ZINC000010008736 519038100 /nfs/dbraw/zinc/03/81/00/519038100.db2.gz CWYLQUDMTOQZGK-UHFFFAOYSA-N 0 0 442.581 3.865 40 30 IHEBRN C=CCn1cc(C[NH+]2CCC(C[C@@H]3CC(c4cccc(F)c4)=NO3)(C(=O)[O-])CC2)c(C)n1 ZINC000072389717 519277431 /nfs/dbraw/zinc/27/74/31/519277431.db2.gz LRQZXUGKTIKEHL-NRFANRHFSA-N 0 0 440.519 3.767 40 30 IHEBRN C=CCn1cc(C[NH+]2CCC(C[C@@H]3CC(c4ccccc4C)=NO3)(C(=O)[O-])CC2)c(C)n1 ZINC000072389727 519278788 /nfs/dbraw/zinc/27/87/88/519278788.db2.gz OBZUYSRYBWTKGN-NRFANRHFSA-N 0 0 436.556 3.936 40 30 IHEBRN CC(C)[C@@H](CO)Nc1nc(Nc2c(F)cccc2C(F)(F)F)cc(C(F)(F)F)n1 ZINC000328963463 519795375 /nfs/dbraw/zinc/79/53/75/519795375.db2.gz BOHRIWVFZUGEKE-LLVKDONJSA-N 0 0 426.336 3.670 40 30 IHEBRN CC(C)c1ccccc1N1C(=NC(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316555 519844770 /nfs/dbraw/zinc/84/47/70/519844770.db2.gz JFUPLRZHPCTSRQ-ANUZPMASSA-N 0 0 428.579 3.654 40 30 IHEBRN CC1(C)C[C@H](NC(=O)c2ccc(C#N)cc2)[C@@]2(CCC(=O)NC3CC3)CC[C@](C)(O)C[C@@H]12 ZINC000020464657 520551053 /nfs/dbraw/zinc/55/10/53/520551053.db2.gz NNBBOEOOHNSJCU-KCXKOMAXSA-N 0 0 437.584 3.683 40 30 biogenic,in-vitro IHEBRN 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(F)cc1 ZINC000035079474 522238713 /nfs/dbraw/zinc/23/87/13/522238713.db2.gz OKVQXVAYKDDNCZ-HNDQOOCDSA-N 0 0 429.488 3.780 40 30 IHEBRN COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(C(C)C)cc1)C1C(=O)C[C@H](C)CC1=N2 ZINC000022608625 523248614 /nfs/dbraw/zinc/24/86/14/523248614.db2.gz JDTCOQGBKJLNKV-XCLFUZPHSA-N 0 0 426.542 3.935 40 30 IHEBRN COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(-c5cccnc5)c4ncn3n2)cc1 ZINC000095101271 523460930 /nfs/dbraw/zinc/46/09/30/523460930.db2.gz OELFKZZILTVWJK-RAWMCFOBSA-N 0 0 427.468 3.639 40 30 IHEBRN CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000013451958 524052160 /nfs/dbraw/zinc/05/21/60/524052160.db2.gz JPBFCSXOXUSSAX-DEOSSOPVSA-N 0 0 448.563 3.858 40 30 IHEBRN COc1ccc(OC)c(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)c1 ZINC000035288604 524852435 /nfs/dbraw/zinc/85/24/35/524852435.db2.gz BCJFTLGQQPAKRX-UHFFFAOYSA-N 0 0 439.493 3.872 40 30 IHEBRN Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000226079624 525512610 /nfs/dbraw/zinc/51/26/10/525512610.db2.gz GQUJHALCBVWPKN-UHFFFAOYSA-N 0 0 447.560 3.933 40 30 IHEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2CCC[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000104195384 525620386 /nfs/dbraw/zinc/62/03/86/525620386.db2.gz BVGHCLAQJTYFHB-KDURUIRLSA-N 0 0 438.567 3.831 40 30 IHEBRN COc1cccc(-n2c3nnc(SC[C@@H](C#N)CCC#N)n3c3ccccc3c2=O)c1 ZINC000015240980 525750966 /nfs/dbraw/zinc/75/09/66/525750966.db2.gz GMITZJVHKRGTKL-OAHLLOKOSA-N 0 0 430.493 3.578 40 30 IHEBRN Nc1nc(N2CCOCC2)nc2c1[C@H](c1cccc3ccccc31)C1=C(CCCC1=O)N2 ZINC000020635608 527556117 /nfs/dbraw/zinc/55/61/17/527556117.db2.gz DWTFXMJIOFOSQB-HXUWFJFHSA-N 0 0 427.508 3.613 40 30 IHEBRN Nc1nc(N2CCOCC2)nc2c1[C@@H](c1ccc(Cl)cc1Cl)C1=C(CCCC1=O)N2 ZINC000020635605 527556978 /nfs/dbraw/zinc/55/69/78/527556978.db2.gz LLRTYNWFQUYNMT-INIZCTEOSA-N 0 0 446.338 3.767 40 30 IHEBRN COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)CCC#N)c3N2)cc1OC ZINC000003012455 555879678 /nfs/dbraw/zinc/87/96/78/555879678.db2.gz DJXNYSCAOGQOBJ-WMLDXEAASA-N 0 0 437.422 3.546 40 30 IHEBRN C=CCn1c(CCCC)nnc1S[C@@H](C)C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000408560092 555899866 /nfs/dbraw/zinc/89/98/66/555899866.db2.gz AJEHMHRBAZENNN-INIZCTEOSA-N 0 0 432.590 3.663 40 30 IHEBRN C#CCOc1c(I)cc(CNc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000408607326 555967834 /nfs/dbraw/zinc/96/78/34/555967834.db2.gz KYHGAAPKVAWDHY-UHFFFAOYSA-N 0 0 438.221 3.832 40 30 IHEBRN C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 ZINC000408701669 556105199 /nfs/dbraw/zinc/10/51/99/556105199.db2.gz CEEAOXZEAQSLIK-UHFFFAOYSA-N 0 0 430.526 3.687 40 30 IHEBRN C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)cc1 ZINC000408703568 556108533 /nfs/dbraw/zinc/10/85/33/556108533.db2.gz SXZJBFIDXAVHEI-UHFFFAOYSA-N 0 0 444.553 3.933 40 30 IHEBRN CCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1cccc(OC)c1 ZINC000408709693 556117570 /nfs/dbraw/zinc/11/75/70/556117570.db2.gz FPCDUHRNSOKNAC-UHFFFAOYSA-N 0 0 425.529 3.650 40 30 IHEBRN COc1cccc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1OC ZINC000408724855 556151927 /nfs/dbraw/zinc/15/19/27/556151927.db2.gz BUELFETWEKLCKT-PCLIKHOPSA-N 0 0 441.495 3.666 40 30 IHEBRN CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000408728879 556168300 /nfs/dbraw/zinc/16/83/00/556168300.db2.gz VVUGTOCDOOGDCD-UXJBYQTMSA-N 0 0 438.439 3.519 40 30 IHEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1 ZINC000032503090 556538258 /nfs/dbraw/zinc/53/82/58/556538258.db2.gz ONDKBGONSMTOLA-YTCPRFGJSA-N 0 0 437.631 3.570 40 30 IHEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)c1ccccc1 ZINC000032635031 556543525 /nfs/dbraw/zinc/54/35/25/556543525.db2.gz ADTWMWCABZDUMY-TWPDKZRQSA-N 0 0 441.361 3.909 40 30 IHEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032639409 556543864 /nfs/dbraw/zinc/54/38/64/556543864.db2.gz QZODXSALRSCZEM-PXHRADQGSA-N 0 0 440.896 3.760 40 30 IHEBRN CCCCN(C)CN1c2ccccc2/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000016638695 556619378 /nfs/dbraw/zinc/61/93/78/556619378.db2.gz OOBBDHNMDWCWLN-WNAAXNPUSA-N 0 0 431.540 3.641 40 30 IHEBRN C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)s1 ZINC000224561566 556635763 /nfs/dbraw/zinc/63/57/63/556635763.db2.gz FRWUKUIRUOAKLT-ZDUSSCGKSA-N 0 0 447.007 3.653 40 30 IHEBRN C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224845018 556657929 /nfs/dbraw/zinc/65/79/29/556657929.db2.gz SHTRVFSSZCZUAA-UHFFFAOYSA-N 0 0 437.901 3.669 40 30 IHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc(O)c1 ZINC000170264008 556691793 /nfs/dbraw/zinc/69/17/93/556691793.db2.gz MWCZALJJSUWLIN-HXUWFJFHSA-N 0 0 440.452 3.694 40 30 IHEBRN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1 ZINC000000794958 556695446 /nfs/dbraw/zinc/69/54/46/556695446.db2.gz YRDOQMDKKOFQEV-DYESRHJHSA-N 0 0 441.455 3.600 40 30 IHEBRN N#Cc1c(SCC(=O)Nc2cc(Cl)ccc2Cl)sc2c1[nH]c(=O)[nH]c2=O ZINC000013568738 556697919 /nfs/dbraw/zinc/69/79/19/556697919.db2.gz LVEMIRKMAJSNQT-UHFFFAOYSA-N 0 0 427.294 3.599 40 30 IHEBRN COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@@H]3C2=O)c1 ZINC000101188167 556749283 /nfs/dbraw/zinc/74/92/83/556749283.db2.gz HKOMONGSAWTIIM-VABKMULXSA-N 0 0 425.444 3.618 40 30 IHEBRN Cc1cccc(N(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)c1 ZINC000008677620 556844233 /nfs/dbraw/zinc/84/42/33/556844233.db2.gz MNSYURHWSREJOF-LJQANCHMSA-N 0 0 436.533 3.572 40 30 IHEBRN CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(I)c1O ZINC000408908416 556887014 /nfs/dbraw/zinc/88/70/14/556887014.db2.gz CIKMDOJBDBPVNX-MFOYZWKCSA-N 0 0 427.198 3.750 40 30 IHEBRN CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(I)c1OCC ZINC000408928380 556893425 /nfs/dbraw/zinc/89/34/25/556893425.db2.gz APHPNOGTVUCRSB-PKOZXGCMSA-N 0 0 446.310 3.621 40 30 IHEBRN CC/N=C1/S/C(=C/c2ccc(OCC(=O)OCC)c(Br)c2)C(=O)N1CC ZINC000408928904 556893636 /nfs/dbraw/zinc/89/36/36/556893636.db2.gz FWLVEZVFAZICLV-ZYVCTYRMSA-N 0 0 441.347 3.703 40 30 IHEBRN CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OCC(=O)OC ZINC000408962618 556901594 /nfs/dbraw/zinc/90/15/94/556901594.db2.gz IKYLADFAQRKPQZ-XDHOZWIPSA-N 0 0 442.493 3.537 40 30 IHEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc1OC ZINC000408991358 556911619 /nfs/dbraw/zinc/91/16/19/556911619.db2.gz QHEHBVDISTXEIJ-WQRHYEAKSA-N 0 0 430.457 3.668 40 30 IHEBRN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(N3CCOCC3)o2)C1=O ZINC000408997175 556912426 /nfs/dbraw/zinc/91/24/26/556912426.db2.gz LNXMORMDYKNNKB-VKAVYKQESA-N 0 0 426.494 3.660 40 30 IHEBRN Cc1nn(-c2cccc([N+](=O)[O-])c2)c(C)c1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409001202 556914329 /nfs/dbraw/zinc/91/43/29/556914329.db2.gz VIMXAXALVQZNCO-GRSHGNNSSA-N 0 0 425.361 3.660 40 30 IHEBRN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(N(C)C)cc2)C1=O ZINC000409006410 556916064 /nfs/dbraw/zinc/91/60/64/556916064.db2.gz JJBNFXGVIWYVDC-RGEXLXHISA-N 0 0 436.533 3.923 40 30 IHEBRN C=CCOc1c(Br)cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1OCC ZINC000409039211 556927963 /nfs/dbraw/zinc/92/79/63/556927963.db2.gz QWUKSRNNUWSEBD-UVTDQMKNSA-N 0 0 425.348 3.832 40 30 IHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(N(C)C)cc2)C1=O ZINC000409052493 556930840 /nfs/dbraw/zinc/93/08/40/556930840.db2.gz JVNXIXMKWCCYEP-RGEXLXHISA-N 0 0 436.533 3.923 40 30 IHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OC)c(OC)c2)C1=O ZINC000409053334 556931494 /nfs/dbraw/zinc/93/14/94/556931494.db2.gz BYUVCHHQTXVGEU-AQTBWJFISA-N 0 0 439.489 3.565 40 30 IHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(O)c(OCC)c2)C1=O ZINC000409051391 556933157 /nfs/dbraw/zinc/93/31/57/556933157.db2.gz LNHRIJPJAKHNAQ-AQTBWJFISA-N 0 0 439.489 3.652 40 30 IHEBRN O=S(=O)(Oc1c(Br)cc(/C=N/O)cc1Br)c1ccccc1 ZINC000409066278 556941869 /nfs/dbraw/zinc/94/18/69/556941869.db2.gz BKMYLTXRVAORPP-LZYBPNLTSA-N 0 0 435.093 3.787 40 30 IHEBRN C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1ccccc1Cl ZINC000409074546 556943242 /nfs/dbraw/zinc/94/32/42/556943242.db2.gz MVBVAXBMWXKJNL-UHFFFAOYSA-N 0 0 442.924 3.570 40 30 IHEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O ZINC000409080543 556947122 /nfs/dbraw/zinc/94/71/22/556947122.db2.gz FFANKZBBTVKWRU-WJDWOHSUSA-N 0 0 442.449 3.813 40 30 IHEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Cl)cc(Cl)c2OC)C1=O ZINC000409082456 556947937 /nfs/dbraw/zinc/94/79/37/556947937.db2.gz MDMLEFZXHRWSFB-GHXNOFRVSA-N 0 0 430.309 3.960 40 30 IHEBRN O=[N+]([O-])c1ccc(Sc2ncccn2)c(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000409120397 556961349 /nfs/dbraw/zinc/96/13/49/556961349.db2.gz VTFLNWDZOQMTHZ-KEBDBYFISA-N 0 0 441.385 3.798 40 30 IHEBRN C#CCOc1c(Cl)cc(C[C@H]2SC(=S)N(Cc3cccnc3)C2=O)cc1OC ZINC000409149492 556974355 /nfs/dbraw/zinc/97/43/55/556974355.db2.gz HVMMHAISBDDIQO-QGZVFWFLSA-N 0 0 432.954 3.727 40 30 IHEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC ZINC000409175117 556985239 /nfs/dbraw/zinc/98/52/39/556985239.db2.gz QCRVZWWFAWHMEJ-MOSHPQCFSA-N 0 0 436.489 3.691 40 30 IHEBRN CC(=NNc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[nH]1)c1ccccc1 ZINC000020159892 556993499 /nfs/dbraw/zinc/99/34/99/556993499.db2.gz KDNULMYDCHVGKM-WYMPLXKRSA-N 0 0 437.554 3.793 40 30 IHEBRN CCOc1cc(/C=N/n2cnc3ccccc3c2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409200301 556999542 /nfs/dbraw/zinc/99/95/42/556999542.db2.gz HPWKZJSPOXRYQA-BRJLIKDPSA-N 0 0 431.408 3.773 40 30 IHEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Cl)c1 ZINC000409281045 557046734 /nfs/dbraw/zinc/04/67/34/557046734.db2.gz MWTAZLPGIBUNCF-UHFFFAOYSA-N 0 0 431.677 3.905 40 30 IHEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OC(C)=O ZINC000409323641 557059805 /nfs/dbraw/zinc/05/98/05/557059805.db2.gz OVOMAILOIIBKDP-UHFFFAOYSA-N 0 0 428.286 3.919 40 30 IHEBRN CC(C)(C)COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000409340866 557068387 /nfs/dbraw/zinc/06/83/87/557068387.db2.gz BDWYFRPYSHHMRQ-UHFFFAOYSA-N 0 0 430.848 3.971 40 30 IHEBRN N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 ZINC000409359630 557086276 /nfs/dbraw/zinc/08/62/76/557086276.db2.gz PBZRCTATTUQVFR-BOPFTXTBSA-N 0 0 427.869 3.917 40 30 IHEBRN CCOC(=O)COc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000409403014 557102756 /nfs/dbraw/zinc/10/27/56/557102756.db2.gz KECLPAIKQFNHHH-UHFFFAOYSA-N 0 0 427.460 3.888 40 30 IHEBRN Cc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1CC(N)=O ZINC000409403418 557105034 /nfs/dbraw/zinc/10/50/34/557105034.db2.gz LTMAIXJZNXFFBM-UHFFFAOYSA-N 0 0 435.487 3.694 40 30 IHEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H]([C@@H]3C[C@H]4C(=CCCC4(C)C)C[C@@H]3C)N2N1 ZINC000588225538 557152397 /nfs/dbraw/zinc/15/23/97/557152397.db2.gz SVVBXYLFMRGXKW-BOWONNERSA-N 0 0 448.636 3.785 40 30 IHEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2cccc(O)c2)c1 ZINC000008022817 557168824 /nfs/dbraw/zinc/16/88/24/557168824.db2.gz RALAXEAPGLUDDW-NRFANRHFSA-N 0 0 425.481 3.794 40 30 IHEBRN C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O ZINC000220194691 557284723 /nfs/dbraw/zinc/28/47/23/557284723.db2.gz JJUXXJGSDQCAGQ-ZDUSSCGKSA-N 0 0 425.432 3.565 40 30 IHEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000101300937 557286033 /nfs/dbraw/zinc/28/60/33/557286033.db2.gz DPCALUONFOQXND-SFEXGQDGSA-N 0 0 426.991 3.912 40 30 IHEBRN Cc1cccc(C)c1N1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101309935 557288191 /nfs/dbraw/zinc/28/81/91/557288191.db2.gz QBYQUIDVRSIYTO-LEZRNDCRSA-N 0 0 448.997 3.801 40 30 IHEBRN CC(C)c1ccccc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316654 557290509 /nfs/dbraw/zinc/29/05/09/557290509.db2.gz KMNGYBVJHGULIL-WHFQQUSYSA-N 0 0 446.569 3.793 40 30 IHEBRN Cc1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000101318182 557290923 /nfs/dbraw/zinc/29/09/23/557290923.db2.gz PRPJQCBLXLPMPG-RRQHQGNBSA-N 0 0 448.997 3.801 40 30 IHEBRN O=[N+]([O-])c1ccc(N=NC2=CCc3ccccc3C2N=Nc2ccc([N+](=O)[O-])cn2)nc1 ZINC000104364329 557325666 /nfs/dbraw/zinc/32/56/66/557325666.db2.gz SBDWCCOPFXPIGR-IKVNLRJMSA-N 0 0 430.384 3.604 40 30 IHEBRN CC1C=C(N=Nc2ccc([N+](=O)[O-])cn2)c2ccccc2C1N=Nc1ccc([N+](=O)[O-])cn1 ZINC000104364390 557325699 /nfs/dbraw/zinc/32/56/99/557325699.db2.gz NKJNCLZVLICWJE-ZHSJYHMCSA-N 0 0 444.411 3.885 40 30 IHEBRN COc1ccc(OC)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000014408130 557444091 /nfs/dbraw/zinc/44/40/91/557444091.db2.gz YZLWJXWBJLJVIV-NHSRLQQBSA-N 0 0 438.483 3.930 40 30 IHEBRN CC1([C@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32/C=N/O)OCCO6)OCCO1 ZINC000118918199 557493027 /nfs/dbraw/zinc/49/30/27/557493027.db2.gz OQYPQCQNRCWUEG-NWDQKXNPSA-N 0 0 449.588 3.562 40 30 IHEBRN COc1ccc(-c2nc(N)c(C#N)c3c2CCS(=O)(=O)c2ccc(C)cc2-3)cc1OC ZINC000031895443 563083677 /nfs/dbraw/zinc/08/36/77/563083677.db2.gz WQDCLENFFBYQPF-UHFFFAOYSA-N 0 0 435.505 3.525 40 30 IHEBRN C=CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OC)c(OC)c1 ZINC000016227324 568829456 /nfs/dbraw/zinc/82/94/56/568829456.db2.gz UTWVBVKZZQMBDT-IBGZPJMESA-N 0 0 442.581 3.923 40 30 IHEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cc[nH]n2)C1 ZINC000019015766 568853175 /nfs/dbraw/zinc/85/31/75/568853175.db2.gz OSFDBQPEKNMBQL-AREMUKBSSA-N 0 0 428.536 3.844 40 30 IHEBRN C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2ccccc2-c2cccc(F)c2)C1=O ZINC000019015560 568853177 /nfs/dbraw/zinc/85/31/77/568853177.db2.gz KYRYBUSHWVKFHA-XUZZJYLKSA-N 0 0 436.527 3.687 40 30 IHEBRN C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)C2CCCCC2)CCO1 ZINC000019015962 568853333 /nfs/dbraw/zinc/85/33/33/568853333.db2.gz NNKYWUMACGWHBH-HHHXNRCGSA-N 0 0 447.579 3.771 40 30 IHEBRN CN(C)c1nc(=NN=Cc2cc([N+](=O)[O-])ccc2Cl)nc(NCc2ccccc2)[nH]1 ZINC000104987421 568860797 /nfs/dbraw/zinc/86/07/97/568860797.db2.gz OZAAHTIKHDXZCA-WSDLNYQXSA-N 0 0 426.868 3.557 40 30 IHEBRN COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000015931537 568894116 /nfs/dbraw/zinc/89/41/16/568894116.db2.gz BZVJKISKNYOMQX-NRFANRHFSA-N 0 0 449.507 3.714 40 30 IHEBRN C=CCN1CCN(C(=O)c2cc(C(C)C)n[nH]2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000257223637 568921949 /nfs/dbraw/zinc/92/19/49/568921949.db2.gz DYGIZTBKUBOITN-XMMPIXPASA-N 0 0 443.551 3.677 40 30 IHEBRN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2C1 ZINC000017094890 569172388 /nfs/dbraw/zinc/17/23/88/569172388.db2.gz IJHUBYANYIZIDY-CYBMUJFWSA-N 0 0 426.498 3.742 40 30 IHEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C ZINC000033540216 569244461 /nfs/dbraw/zinc/24/44/61/569244461.db2.gz IGTKTIGTBIUKDV-IRXDYDNUSA-N 0 0 430.574 3.839 40 30 IHEBRN CCNC(=S)N/N=C/c1cc(C)n(-c2cccc(I)c2)c1C ZINC000033722348 569261860 /nfs/dbraw/zinc/26/18/60/569261860.db2.gz AIPQCIRUSJGBBR-VXLYETTFSA-N 0 0 426.327 3.517 40 30 IHEBRN C=CCc1cc(/C=N/NC(=S)NCC)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000034695490 569262000 /nfs/dbraw/zinc/26/20/00/569262000.db2.gz RUTUQRJFAMKBFO-YDZHTSKRSA-N 0 0 428.514 3.729 40 30 IHEBRN CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)o2)cc1 ZINC000408637429 569286534 /nfs/dbraw/zinc/28/65/34/569286534.db2.gz KHNUONMCGHGBPZ-UHFFFAOYSA-N 0 0 427.873 3.951 40 30 IHEBRN N#Cc1ccccc1COc1c(Cl)cc(/C=C2/NC(=O)NC2=O)cc1Br ZINC000409048025 569286873 /nfs/dbraw/zinc/28/68/73/569286873.db2.gz QHLQQLZWXZUTIU-VIZOYTHASA-N 0 0 432.661 3.733 40 30 IHEBRN COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O ZINC000409174059 569287052 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TVMVEHOOIOJVSO-MRXNPFEDSA-N 0 0 428.311 3.629 40 30 IHEBRN C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@@]32C)O[C@]12CC[C@H](C)CO2 ZINC000067913125 290718023 /nfs/dbraw/zinc/71/80/23/290718023.db2.gz LXLRCWVAWYFQIU-YOGJXAGSSA-N 0 0 444.612 3.864 40 30 biogenic,in-vitro IHEBRN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1OC ZINC000022256686 518797848 /nfs/dbraw/zinc/79/78/48/518797848.db2.gz QXQURFCHZATLDN-UHFFFAOYSA-N 0 0 449.916 3.784 40 30 IHEBRN C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100974383 518828886 /nfs/dbraw/zinc/82/88/86/518828886.db2.gz ICMAAGMTYVKNAB-OSWCTPNJSA-N 0 0 435.508 3.504 40 30 IHEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)c2cc[nH]n2)C1 ZINC000072390556 518930677 /nfs/dbraw/zinc/93/06/77/518930677.db2.gz TVWFNPGQVXKQBN-SANMLTNESA-N 0 0 428.536 3.762 40 30 IHEBRN C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 ZINC000038754495 519056854 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3.654 40 30 IHEBRN CCCCOc1cccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310317 520905006 /nfs/dbraw/zinc/90/50/06/520905006.db2.gz CUZGQJWMEOYCIY-SBONIWPVSA-N 0 0 444.578 3.781 40 30 IHEBRN CCCC[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)NC1=O ZINC000013306194 521117698 /nfs/dbraw/zinc/11/76/98/521117698.db2.gz UFXSHRWWXSYDKO-KWJZBXMYSA-N 0 0 445.566 3.874 40 30 IHEBRN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)cc(OC)c1OC(C)=O ZINC000009763002 522011264 /nfs/dbraw/zinc/01/12/64/522011264.db2.gz BJKINJSFSHGXKF-FBHDLOMBSA-N 0 0 432.889 3.712 40 30 IHEBRN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1ccc(F)c(Cl)c1 ZINC000012416997 523723784 /nfs/dbraw/zinc/72/37/84/523723784.db2.gz HMFHAARPJVWTPI-GALDBLJUSA-N 0 0 436.852 3.977 40 30 IHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccs1 ZINC000004762215 523943223 /nfs/dbraw/zinc/94/32/23/523943223.db2.gz NYELOHXUYPMYHA-LCIZUOBNSA-N 0 0 429.538 3.847 40 30 IHEBRN 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CCOC(=O)c1sc(NC(=O)CSc2nc3cc(OC)ccc3cc2C#N)nc1C ZINC000013509451 557331322 /nfs/dbraw/zinc/33/13/22/557331322.db2.gz LPTJYZJLOZNJJV-UHFFFAOYSA-N 0 0 442.522 3.788 40 30 IHEBRN COC(=O)CC(=O)[C@]12O[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118936575 557408170 /nfs/dbraw/zinc/40/81/70/557408170.db2.gz SHZXWBIEVZGEHK-IVNJZXJXSA-N 0 0 430.541 3.761 40 30 IHEBRN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(CC#N)cc1 ZINC000015029169 557457278 /nfs/dbraw/zinc/45/72/78/557457278.db2.gz XDPZZSMYWMJBTG-UHFFFAOYSA-N 0 0 427.526 3.578 40 30 IHEBRN 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)cc1 ZINC000169693468 557460739 /nfs/dbraw/zinc/46/07/39/557460739.db2.gz JJODYIVJJCBWJV-FKFGOPAYSA-N 0 0 425.525 3.950 40 30 IHEBRN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]([C@@H](C#N)C(N)=O)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000118920561 557493603 /nfs/dbraw/zinc/49/36/03/557493603.db2.gz HYBIAAFEZDJSJS-DESKAIHGSA-N 0 0 440.584 3.937 40 30 IHEBRN CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@@H](OC(C)=O)[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000118924363 557494659 /nfs/dbraw/zinc/49/46/59/557494659.db2.gz QMVKBOXOOMXFOM-OKQLHASGSA-N 0 0 430.541 3.807 40 30 IHEBRN C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1)c1ccccc1 ZINC000226087211 557805187 /nfs/dbraw/zinc/80/51/87/557805187.db2.gz TWNXSVYSCWMYTN-GOSISDBHSA-N 0 0 449.532 3.810 40 30 IHEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C ZINC000033540215 557808330 /nfs/dbraw/zinc/80/83/30/557808330.db2.gz IGTKTIGTBIUKDV-DLBZAZTESA-N 0 0 430.574 3.839 40 30 IHEBRN C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(O)cc1 ZINC000059523085 557827216 /nfs/dbraw/zinc/82/72/16/557827216.db2.gz ZFUCGEOUQMIXAI-ATCLANSCSA-N 0 0 432.502 3.698 40 30 IHEBRN C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000015709055 560096385 /nfs/dbraw/zinc/09/63/85/560096385.db2.gz DKMYBAQFVNQPCT-GBMAJYDNSA-N 0 0 445.629 3.825 40 30 biogenic,in-vitro IHEBRN COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)CC1 ZINC000222614378 568653667 /nfs/dbraw/zinc/65/36/67/568653667.db2.gz BFYFUKCFCIWXRQ-UHFFFAOYSA-N 0 0 441.553 3.730 40 30 IHEBRN CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)cc1Cl ZINC000222601123 568654384 /nfs/dbraw/zinc/65/43/84/568654384.db2.gz WQBAEHXAXSHOQR-UHFFFAOYSA-N 0 0 447.944 3.650 40 30 IHEBRN C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1)c1ccccc1 ZINC000222643767 568656000 /nfs/dbraw/zinc/65/60/00/568656000.db2.gz ABBVOULBBOJFCP-KRWDZBQOSA-N 0 0 435.505 3.615 40 30 IHEBRN COc1ccc(OC)c(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)c1 ZINC000001355005 568781031 /nfs/dbraw/zinc/78/10/31/568781031.db2.gz MALKKXFYWLGPTL-UHFFFAOYSA-N 0 0 437.477 3.626 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)nnc1-c1ccncc1 ZINC000016194054 568829303 /nfs/dbraw/zinc/82/93/03/568829303.db2.gz AZCYDXBWYDEJMU-UHFFFAOYSA-N 0 0 443.916 3.697 40 30 IHEBRN C=C(CO)C[C@@H](CC(=C)CCS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000001586951 568834114 /nfs/dbraw/zinc/83/41/14/568834114.db2.gz UXQBTNUFIITBHP-JOCHJYFZSA-N 0 0 434.579 3.578 40 30 IHEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CN(C(=O)C2CCCCC2)CCO1 ZINC000019015966 568853214 /nfs/dbraw/zinc/85/32/14/568853214.db2.gz GTONRMOCPOMOBB-HHHXNRCGSA-N 0 0 447.579 3.771 40 30 IHEBRN C(=N/N1CCN(c2ccccn2)CC1)\C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 ZINC000101859349 568860026 /nfs/dbraw/zinc/86/00/26/568860026.db2.gz TZECJAGSVQFBTH-JTOFFIFKSA-N 0 0 429.568 3.653 40 30 IHEBRN C=CCN(c1ccc(C(=O)NCCCc2cccc(OC(C)C)c2)cc1)S(C)(=O)=O ZINC000218390323 568883813 /nfs/dbraw/zinc/88/38/13/568883813.db2.gz BFLSDEYYKMODCE-UHFFFAOYSA-N 0 0 430.570 3.788 40 30 IHEBRN COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000027397444 568894939 /nfs/dbraw/zinc/89/49/39/568894939.db2.gz BZVJKISKNYOMQX-OAQYLSRUSA-N 0 0 449.507 3.714 40 30 IHEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OCC)cc1 ZINC000261363362 568922510 /nfs/dbraw/zinc/92/25/10/568922510.db2.gz GYMMDGDSVSXLJI-QFIPXVFZSA-O 0 0 435.529 3.727 40 30 IHEBRN N#CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc21 ZINC000107724640 569251109 /nfs/dbraw/zinc/25/11/09/569251109.db2.gz IMLWNYNRXHDAGQ-ODLFYWEKSA-N 0 0 434.452 3.979 40 30 IHEBRN CCNC(=S)N/N=C\c1cc(C)n(-c2ccc(I)cc2)c1C ZINC000107720734 569262380 /nfs/dbraw/zinc/26/23/80/569262380.db2.gz SNGVPEZILJQSRJ-GRSHGNNSSA-N 0 0 426.327 3.517 40 30 IHEBRN CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O ZINC000409175377 569287111 /nfs/dbraw/zinc/28/71/11/569287111.db2.gz YGPKLUWXIZQXHU-LICLKQGHSA-N 0 0 426.270 3.812 40 30 IHEBRN CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218667136 569459086 /nfs/dbraw/zinc/45/90/86/569459086.db2.gz SOOOTMFQUHOIDG-BBTUJRGHSA-N 0 0 435.929 3.742 40 30 IHEBRN COc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)c4ccc(C#N)cc4)C2)C3)cc1 ZINC000004237360 291370217 /nfs/dbraw/zinc/37/02/17/291370217.db2.gz VXTJAOGXBNEVRE-GHTZIAJQSA-N 0 0 425.488 3.655 40 30 biogenic,in-vitro IHEBRN Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2C#N)C1 ZINC000008297473 291373736 /nfs/dbraw/zinc/37/37/36/291373736.db2.gz BAKGVTDAKDPSHW-AZUAARDMSA-N 0 0 445.544 3.503 40 30 biogenic,in-vitro IHEBRN C#CCOc1cccc(CN2CCN(c3c(F)cccc3[C@H](O)c3ccc(C)cn3)CC2)c1 ZINC000072340728 518330679 /nfs/dbraw/zinc/33/06/79/518330679.db2.gz LJARGDOHDLXOIC-MHZLTWQESA-N 0 0 445.538 3.945 40 30 IHEBRN Cc1cc(C)n(-c2cc(N=NC(C)c3ccc(I)cc3)ncn2)n1 ZINC000013563101 518465925 /nfs/dbraw/zinc/46/59/25/518465925.db2.gz IUBURKBFHNYZDK-FYJGNVAPSA-N 0 0 432.269 3.720 40 30 IHEBRN C=CCN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224886809 518814356 /nfs/dbraw/zinc/81/43/56/518814356.db2.gz QDBLNQGNTMIULY-UHFFFAOYSA-N 0 0 440.315 3.626 40 30 IHEBRN C=CCOc1c(Br)cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1OC ZINC000096193448 519003524 /nfs/dbraw/zinc/00/35/24/519003524.db2.gz NJKJUPMBBXWACH-UHFFFAOYSA-N 0 0 449.305 3.677 40 30 IHEBRN C=CCOc1ccc(CN(C)C(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)cc1 ZINC000224517013 519033003 /nfs/dbraw/zinc/03/30/03/519033003.db2.gz YFBMSNKQNFMKHI-UHFFFAOYSA-N 0 0 428.554 3.762 40 30 IHEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OCC)c1 ZINC000019634120 520208568 /nfs/dbraw/zinc/20/85/68/520208568.db2.gz XQJVZSCLIRUUCJ-ONTRVFCTSA-N 0 0 441.524 3.652 40 30 IHEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCC ZINC000035898370 520210834 /nfs/dbraw/zinc/21/08/34/520210834.db2.gz FJAISKBNFCNGLG-RFVSGWPVSA-N 0 0 441.524 3.652 40 30 IHEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000032506426 521479913 /nfs/dbraw/zinc/47/99/13/521479913.db2.gz JLOBUYMFRCKBEO-NUQINZOXSA-N 0 0 434.505 3.743 40 30 IHEBRN CCOCCC/N=C1\Sc2nc3cc4c(cc3cc2CN1C[C@@H]1CCCO1)OCO4 ZINC000013511131 521678413 /nfs/dbraw/zinc/67/84/13/521678413.db2.gz NPGCGFSAPUXMNR-ANZZGNCFSA-N 0 0 429.542 3.833 40 30 IHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC ZINC000169693359 522238003 /nfs/dbraw/zinc/23/80/03/522238003.db2.gz DAIJOSSJNOMPFD-AFAMQEBYSA-N 0 0 441.524 3.650 40 30 IHEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1 ZINC000036037490 522884902 /nfs/dbraw/zinc/88/49/02/522884902.db2.gz NAENSSYXXUOWNC-XWIAVFTESA-N 0 0 443.546 3.743 40 30 IHEBRN COc1cc2c(cc1OC)N(C1CSC1)C(=O)C2=NN=c1[nH]c2ccccc2s1 ZINC000223736411 523034722 /nfs/dbraw/zinc/03/47/22/523034722.db2.gz ASMQMUHRXGKKGQ-PYCFMQQDSA-N 0 0 426.523 3.592 40 30 IHEBRN COc1ccc(-n2nc(-c3nnc(-c4ccccc4)o3)c3ccc(C#N)c(N)c3c2=O)cc1 ZINC000016217537 523339865 /nfs/dbraw/zinc/33/98/65/523339865.db2.gz YMNZLANDLDGLOU-UHFFFAOYSA-N 0 0 436.431 3.565 40 30 IHEBRN 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)cc1 ZINC000020561706 524008276 /nfs/dbraw/zinc/00/82/76/524008276.db2.gz JJODYIVJJCBWJV-PVLSJSCWSA-N 0 0 425.525 3.950 40 30 IHEBRN COc1ccccc1/C=N\OCc1nc2c3c(C)c(C)n(Cc4ccco4)c3ncn2n1 ZINC000095101280 524325949 /nfs/dbraw/zinc/32/59/49/524325949.db2.gz UWRACZZZHOFVQJ-GATIEOLUSA-N 0 0 430.468 3.896 40 30 IHEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(C)C)c1 ZINC000032507970 524336615 /nfs/dbraw/zinc/33/66/15/524336615.db2.gz XYKCPPUWHCKSGQ-WNJSPFFUSA-N 0 0 442.606 3.963 40 30 IHEBRN Cc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3ccccc3C(F)(F)F)nc12 ZINC000035311718 524969206 /nfs/dbraw/zinc/96/92/06/524969206.db2.gz GVIWHHRQGZZGCT-UHFFFAOYSA-N 0 0 434.443 3.824 40 30 IHEBRN N#Cc1cc2cc3c(cc2nc1NCCNC(=S)Nc1ccccc1Cl)OCO3 ZINC000035311337 526580996 /nfs/dbraw/zinc/58/09/96/526580996.db2.gz OZVFBHYJOKQSRT-UHFFFAOYSA-N 0 0 425.901 3.887 40 30 IHEBRN N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=S)Nc2ccccc2)CC1)OCO3 ZINC000035292178 526581716 /nfs/dbraw/zinc/58/17/16/526581716.db2.gz DHVJEHSGFAOGTN-UHFFFAOYSA-N 0 0 431.521 3.744 40 30 IHEBRN O=C(CSc1nnc(NN=Cc2cccc(Br)c2)[nH]1)OCc1ccccc1 ZINC000020522771 527049477 /nfs/dbraw/zinc/04/94/77/527049477.db2.gz YNAJJCMINBSUDC-KEBDBYFISA-N 0 0 446.330 3.849 40 30 IHEBRN COc1ccc2cc(C#N)c(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1 ZINC000001354762 537031180 /nfs/dbraw/zinc/03/11/80/537031180.db2.gz MMFPLHSLLHZKFP-UHFFFAOYSA-N 0 0 436.512 3.695 40 30 IHEBRN COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)CCC#N)c3N2)cc1OC ZINC000003012452 555879649 /nfs/dbraw/zinc/87/96/49/555879649.db2.gz DJXNYSCAOGQOBJ-RHSMWYFYSA-N 0 0 437.422 3.546 40 30 IHEBRN Brc1cc(Br)c(N(C[C@H]2CO2)C[C@H]2CO2)c(Br)c1 ZINC000003122828 555889357 /nfs/dbraw/zinc/88/93/57/555889357.db2.gz MODMUHZSYIODLE-IUCAKERBSA-N 0 0 441.945 3.578 40 30 IHEBRN COc1cc([C@@H]2NC(=S)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408731160 556183024 /nfs/dbraw/zinc/18/30/24/556183024.db2.gz KWEYQRJZGZIUAE-NRFANRHFSA-N 0 0 441.509 3.906 40 30 IHEBRN CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)NC)c(Cl)c2)C2=C1CCCC2=O ZINC000016681482 556623849 /nfs/dbraw/zinc/62/38/49/556623849.db2.gz NSJLBOJSQMSQJH-UHFFFAOYSA-N 0 0 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ZINC000072389719 519291826 /nfs/dbraw/zinc/29/18/26/519291826.db2.gz XGRALLKTVBPGCQ-NRFANRHFSA-N 0 0 440.519 3.767 40 30 IHEBRN CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(C)=O)C[C@]12C ZINC000079044818 519754838 /nfs/dbraw/zinc/75/48/38/519754838.db2.gz VWUYCCFTZNMQOR-AHLAAXOLSA-N 0 0 444.499 3.597 40 30 IHEBRN CC(C)c1ccccc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101316652 519844688 /nfs/dbraw/zinc/84/46/88/519844688.db2.gz KMNGYBVJHGULIL-HDLZPDMHSA-N 0 0 446.569 3.793 40 30 IHEBRN CCCOc1ccc(CN2C(=O)CS/C2=N/N=C/c2ccc(OC)c(OC)c2)cc1 ZINC000100184309 520348669 /nfs/dbraw/zinc/34/86/69/520348669.db2.gz MSUYTHVYEAQPGJ-BXBPIDJQSA-N 0 0 427.526 3.958 40 30 IHEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(Br)c(Br)c1O ZINC000036476337 522007662 /nfs/dbraw/zinc/00/76/62/522007662.db2.gz KIYDIVNWLDVBTB-ZWSORDCHSA-N 0 0 446.055 3.675 40 30 IHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1 ZINC000019727546 522238420 /nfs/dbraw/zinc/23/84/20/522238420.db2.gz XQXIIYDDWCIRTG-KIOZCILKSA-N 0 0 429.488 3.780 40 30 IHEBRN COc1cc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)cc(OC)c1 ZINC000035289280 522667984 /nfs/dbraw/zinc/66/79/84/522667984.db2.gz LBPHULQEVMVARG-UHFFFAOYSA-N 0 0 439.493 3.872 40 30 IHEBRN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1nc2ccccc2s1 ZINC000012417031 523724839 /nfs/dbraw/zinc/72/48/39/523724839.db2.gz RGSUOPAGOQASQG-GYKMOOBXSA-N 0 0 441.494 3.795 40 30 IHEBRN Cc1cc(C)cc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101309405 524410643 /nfs/dbraw/zinc/41/06/43/524410643.db2.gz LPWKAENCBFYLIM-SFEJASTKSA-N 0 0 428.579 3.538 40 30 IHEBRN COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c(OC)c1 ZINC000006177488 525385447 /nfs/dbraw/zinc/38/54/47/525385447.db2.gz NNMYVNOKKPKWFA-PSLXWICFSA-N 0 0 433.508 3.951 40 30 IHEBRN N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=O)c2ccc(Cl)cc2)CC1)OCO3 ZINC000035311944 526581461 /nfs/dbraw/zinc/58/14/61/526581461.db2.gz SRIGYPLWXDGICC-UHFFFAOYSA-N 0 0 434.883 3.841 40 30 IHEBRN O=C1c2cccc3cccc(c32)C(=O)N1/N=C/C=N/N1C(=O)c2cccc3cccc(c32)C1=O ZINC000016431698 527127485 /nfs/dbraw/zinc/12/74/85/527127485.db2.gz OYTSCNORXDMTIS-OCHFTUDZSA-N 0 0 446.422 3.857 40 30 IHEBRN C=CCn1c(CCCC)nnc1S[C@H](C)C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000408560094 555899783 /nfs/dbraw/zinc/89/97/83/555899783.db2.gz AJEHMHRBAZENNN-MRXNPFEDSA-N 0 0 432.590 3.663 40 30 IHEBRN C#CCOc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1I ZINC000408590736 555951536 /nfs/dbraw/zinc/95/15/36/555951536.db2.gz HRHZRHUMXGMDQR-YBFXNURJSA-N 0 0 436.205 3.762 40 30 IHEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 ZINC000408616089 555986969 /nfs/dbraw/zinc/98/69/69/555986969.db2.gz VRJKPHKIDHMCMM-CQSZACIVSA-N 0 0 431.414 3.613 40 30 IHEBRN CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1NN=C(C(C)=O)C(C)=O ZINC000005946233 556070477 /nfs/dbraw/zinc/07/04/77/556070477.db2.gz KHRVZEAXNFNKMU-UHFFFAOYSA-N 0 0 433.549 3.827 40 30 IHEBRN CCOC(=O)C1=C(C)NC(NC#N)=N[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1 ZINC000035386017 556090713 /nfs/dbraw/zinc/09/07/13/556090713.db2.gz QPFZWZKBCXXTPA-JOCHJYFZSA-N 0 0 434.496 3.572 40 30 IHEBRN COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000408702706 556106811 /nfs/dbraw/zinc/10/68/11/556106811.db2.gz PCGVKOHSKVABKV-NRFANRHFSA-N 0 0 437.492 3.867 40 30 IHEBRN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000408720008 556147285 /nfs/dbraw/zinc/14/72/85/556147285.db2.gz VOEMADCNLPYTMM-FGEXJBCWSA-N 0 0 438.439 3.653 40 30 IHEBRN O=[N+]([O-])c1cc(-c2ccc(CN=Nc3ncc(F)c(N4CCOCC4)n3)o2)ccc1Cl ZINC000009236022 556263567 /nfs/dbraw/zinc/26/35/67/556263567.db2.gz DNEPJOGWPFLSSV-RMORIDSASA-N 0 0 446.826 3.720 40 30 IHEBRN COCCN1C(=O)/C(=C\c2ccc(N3CCOCC3)c(F)c2)S/C1=N\c1ccccc1 ZINC000009264546 556270388 /nfs/dbraw/zinc/27/03/88/556270388.db2.gz BBIOQFNFIHIGCL-DXWKDWEQSA-N 0 0 441.528 3.913 40 30 IHEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)C)cc2)c1 ZINC000032503507 556538360 /nfs/dbraw/zinc/53/83/60/556538360.db2.gz INBCLBFESGTVEO-QPBJCBRQSA-N 0 0 442.606 3.963 40 30 IHEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032639410 556543826 /nfs/dbraw/zinc/54/38/26/556543826.db2.gz QZODXSALRSCZEM-ODLVHFPJSA-N 0 0 440.896 3.760 40 30 IHEBRN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032639448 556543861 /nfs/dbraw/zinc/54/38/61/556543861.db2.gz PSJMAIPHQSPGFX-LMKXMRAZSA-N 0 0 440.896 3.616 40 30 IHEBRN C=CCOc1cccc(CN(C)C(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)c1 ZINC000224516939 556630658 /nfs/dbraw/zinc/63/06/58/556630658.db2.gz KTYVIMNWIBMYMU-UHFFFAOYSA-N 0 0 428.554 3.762 40 30 IHEBRN C=CCN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224747234 556648803 /nfs/dbraw/zinc/64/88/03/556648803.db2.gz XXOTXAIPJRTHCI-UHFFFAOYSA-N 0 0 444.250 3.581 40 30 IHEBRN C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 ZINC000225550090 556682446 /nfs/dbraw/zinc/68/24/46/556682446.db2.gz JXMRTVCSQVJLFD-MRXNPFEDSA-N 0 0 434.945 3.944 40 30 IHEBRN C=CCOc1ccc(NC(=O)C2(NS(=O)(=O)c3cccs3)CC2)c2ccccc12 ZINC000225930547 556683437 /nfs/dbraw/zinc/68/34/37/556683437.db2.gz PVGJRIOVALRPLY-UHFFFAOYSA-N 0 0 428.535 3.916 40 30 IHEBRN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC ZINC000000794954 556695510 /nfs/dbraw/zinc/69/55/10/556695510.db2.gz SDIATCKDAFPGTG-DYESRHJHSA-N 0 0 441.455 3.600 40 30 IHEBRN COc1ccc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C#N)cc2c1 ZINC000001354624 556781902 /nfs/dbraw/zinc/78/19/02/556781902.db2.gz RBLHHCSNPJTWTO-UHFFFAOYSA-N 0 0 436.512 3.695 40 30 aggregator IHEBRN Cc1ccc(N(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)cc1 ZINC000008772992 556846185 /nfs/dbraw/zinc/84/61/85/556846185.db2.gz UMFMTTVGKZUSFV-IBGZPJMESA-N 0 0 436.533 3.572 40 30 IHEBRN CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(F)cc3)o2)cc1 ZINC000408779087 556854053 /nfs/dbraw/zinc/85/40/53/556854053.db2.gz QTRDHCDJPIZALD-DHRITJCHSA-N 0 0 437.427 3.601 40 30 IHEBRN COc1cc(I)cc(C=NNc2ccc([N+](=O)[O-])cc2)c1OC ZINC000408911399 556888139 /nfs/dbraw/zinc/88/81/39/556888139.db2.gz NEHGFHLYZCKXAA-MFOYZWKCSA-N 0 0 427.198 3.663 40 30 IHEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(OC)c1O ZINC000408932827 556894961 /nfs/dbraw/zinc/89/49/61/556894961.db2.gz ZPFHGTGKTMWYNM-WQRHYEAKSA-N 0 0 442.468 3.943 40 30 IHEBRN CCOC(=O)c1cccc(-n2c(C)cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2C)c1 ZINC000408964727 556902309 /nfs/dbraw/zinc/90/23/09/556902309.db2.gz DIQDSDXQGRRYAY-BUVRLJJBSA-N 0 0 439.537 3.892 40 30 IHEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OC ZINC000408989744 556911228 /nfs/dbraw/zinc/91/12/28/556911228.db2.gz LVTTWJDKBZCZCJ-UNOMPAQXSA-N 0 0 426.494 3.837 40 30 IHEBRN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OC)c(O)c2)C1=O ZINC000409008252 556915780 /nfs/dbraw/zinc/91/57/80/556915780.db2.gz XHHHPUIDVKIQKX-PDGQHHTCSA-N 0 0 439.489 3.571 40 30 IHEBRN C#CCN1C(=O)S/C(=C/c2cc(Br)c(OC)c(Br)c2)C1=O ZINC000409053384 556932365 /nfs/dbraw/zinc/93/23/65/556932365.db2.gz CFQDGJDUVMIDCR-YRNVUSSQSA-N 0 0 431.105 3.890 40 30 IHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O ZINC000409055262 556938795 /nfs/dbraw/zinc/93/87/95/556938795.db2.gz YDWBYDDAFMGWNH-ATVHPVEESA-N 0 0 438.461 3.765 40 30 IHEBRN C=CCOc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OCC ZINC000409084096 556948432 /nfs/dbraw/zinc/94/84/32/556948432.db2.gz PEEUOSJZTXCVGI-LGMDPLHJSA-N 0 0 431.510 3.608 40 30 IHEBRN C#CCOc1c(Br)cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1OC ZINC000409093487 556949492 /nfs/dbraw/zinc/94/94/92/556949492.db2.gz ZWRAEAWUCHGAON-WJDWOHSUSA-N 0 0 449.370 3.860 40 30 IHEBRN C#CCOc1c(Cl)cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1OC ZINC000409128247 556966589 /nfs/dbraw/zinc/96/65/89/556966589.db2.gz DILGTQIBLZEFMU-ATVHPVEESA-N 0 0 426.881 3.761 40 30 IHEBRN CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3[C@H](OC(C)=O)C[C@@]4(C)[C@H](C(C)=O)CC[C@H]4[C@H]3C[C@@H]3O[C@@]32C1 ZINC000257349403 557010366 /nfs/dbraw/zinc/01/03/66/557010366.db2.gz NYTQPMDIIMFGFG-IKEMUDLGSA-N 0 0 432.557 3.839 40 30 IHEBRN CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)cc1[N+](=O)[O-] ZINC000409289784 557051946 /nfs/dbraw/zinc/05/19/46/557051946.db2.gz OZKDFTWHAJXAEG-UHFFFAOYSA-N 0 0 445.273 3.911 40 30 IHEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(c(OC)c1)OCO2 ZINC000409322813 557059819 /nfs/dbraw/zinc/05/98/19/557059819.db2.gz XZCNMMKUAZRJIY-UHFFFAOYSA-N 0 0 444.285 3.731 40 30 IHEBRN C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000409333444 557066098 /nfs/dbraw/zinc/06/60/98/557066098.db2.gz SKFGYAJEQUTQDD-UHFFFAOYSA-N 0 0 435.553 3.742 40 30 IHEBRN N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1 ZINC000409341618 557069008 /nfs/dbraw/zinc/06/90/08/557069008.db2.gz FRTWHLHRPNOBEE-DHDCSXOGSA-N 0 0 447.394 3.681 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000409342318 557069981 /nfs/dbraw/zinc/06/99/81/557069981.db2.gz DFSJAQZWMMLIOD-HNNXBMFYSA-N 0 0 439.516 3.825 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 ZINC000409343532 557070894 /nfs/dbraw/zinc/07/08/94/557070894.db2.gz HPDLXQYGNQFRSV-KRWDZBQOSA-N 0 0 435.553 3.994 40 30 IHEBRN Cc1ccc(COc2c(C=Nn3c(=O)[nH]c4ccccc4c3=O)cccc2[N+](=O)[O-])cc1 ZINC000409356449 557084200 /nfs/dbraw/zinc/08/42/00/557084200.db2.gz GTXHDZNOIGMLJV-UHFFFAOYSA-N 0 0 430.420 3.780 40 30 IHEBRN CCCCCCCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccc(N(C)C)cc3)N2N1 ZINC000588227738 557155057 /nfs/dbraw/zinc/15/50/57/557155057.db2.gz JUSAWCXKWZITGW-QHCPKHFHSA-N 0 0 449.624 3.599 40 30 IHEBRN C=CCSC1=NN2[C@H](c3cc([N+](=O)[O-])ccc3OCC)Nc3ccccc3[C@H]2C(=O)N1 ZINC000588229372 557155637 /nfs/dbraw/zinc/15/56/37/557155637.db2.gz YJJHUJXQSHFGQI-RBUKOAKNSA-N 0 0 439.497 3.781 40 30 IHEBRN COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC#N ZINC000106743520 557160596 /nfs/dbraw/zinc/16/05/96/557160596.db2.gz HVQSYZOZUZYVGO-WQRHYEAKSA-N 0 0 425.422 3.742 40 30 IHEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2cccc(O)c2)c1 ZINC000008022802 557168890 /nfs/dbraw/zinc/16/88/90/557168890.db2.gz RALAXEAPGLUDDW-OAQYLSRUSA-N 0 0 425.481 3.794 40 30 IHEBRN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000101304177 557286890 /nfs/dbraw/zinc/28/68/90/557286890.db2.gz USAILCUYPHGING-YMYHBSLRSA-N 0 0 448.997 3.570 40 30 IHEBRN Cc1cc(C)cc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101309381 557287939 /nfs/dbraw/zinc/28/79/39/557287939.db2.gz LJZLHCFNFFZWAL-FZVFMAQTSA-N 0 0 448.997 3.801 40 30 IHEBRN Cc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C ZINC000101310724 557288612 /nfs/dbraw/zinc/28/86/12/557288612.db2.gz PCYNRYAJWOURHH-LPDJZZSPSA-N 0 0 428.579 3.538 40 30 IHEBRN Cc1ccc(C)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101312992 557289465 /nfs/dbraw/zinc/28/94/65/557289465.db2.gz FUZIEIXDMPXEOZ-LPDJZZSPSA-N 0 0 428.579 3.538 40 30 IHEBRN COc1ccc(N2C(=O)C(=NNc3ccccc3)C(=O)N(c3ccccc3)C2=S)cc1 ZINC000104136191 557321037 /nfs/dbraw/zinc/32/10/37/557321037.db2.gz MYLWVICUQDADSF-QQTULTPQSA-N 0 0 430.489 3.828 40 30 IHEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1 ZINC000033834367 557371072 /nfs/dbraw/zinc/37/10/72/557371072.db2.gz NAMNWSRSYWTPFU-LWLIDHTLSA-N 0 0 431.916 3.906 40 30 IHEBRN C[C@H](CC[C@H](C)OS(=O)(=O)c1ccc(F)cc1)OS(=O)(=O)c1ccc(F)cc1 ZINC000100239632 557386187 /nfs/dbraw/zinc/38/61/87/557386187.db2.gz YUZRKVVTHFSXAS-OKILXGFUSA-N 0 0 434.482 3.633 40 30 IHEBRN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000014091506 557419078 /nfs/dbraw/zinc/41/90/78/557419078.db2.gz PDBIXRNGOZOBJL-UHFFFAOYSA-N 0 0 436.537 3.962 40 30 IHEBRN CC(C=Cc1ccc(N(C)C)cc1)=NNC1=NC(=O)C[C@H](C(=O)Nc2ccccc2)S1 ZINC000015974239 557468443 /nfs/dbraw/zinc/46/84/43/557468443.db2.gz LXJDVBHBNQEQDG-ZXIYHMPISA-N 0 0 435.553 3.758 40 30 IHEBRN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](C)C3)[C@H]2c2ccc3c(c2)OCO3)nc1 ZINC000020059155 557515040 /nfs/dbraw/zinc/51/50/40/557515040.db2.gz FRWWHHCIPSYBJE-PSLXWICFSA-N 0 0 431.492 3.971 40 30 IHEBRN Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1ccc(CC#N)cc1 ZINC000226054944 557802975 /nfs/dbraw/zinc/80/29/75/557802975.db2.gz NIMTTWMVSWGIMB-UHFFFAOYSA-N 0 0 441.553 3.690 40 30 IHEBRN N#CCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000226062362 557803529 /nfs/dbraw/zinc/80/35/29/557803529.db2.gz JNHHSUNVPUUEJY-UHFFFAOYSA-N 0 0 437.496 3.721 40 30 IHEBRN CCCOc1ccc(CN2C(=O)CS/C2=N/N=C\c2ccc(OC)c(OC)c2)cc1 ZINC000033351701 557807539 /nfs/dbraw/zinc/80/75/39/557807539.db2.gz MSUYTHVYEAQPGJ-OUEWFUSSSA-N 0 0 427.526 3.958 40 30 IHEBRN CCOC(=O)COc1c(Cl)cc(/C=C2\S/C(=N/C)N(C)C2=O)cc1Br ZINC000059104982 557814521 /nfs/dbraw/zinc/81/45/21/557814521.db2.gz PSUQHONSWWYEBB-CPLCJUBRSA-N 0 0 447.738 3.576 40 30 IHEBRN CC(=O)NCCCC(=O)N1CC2(CCOCC2)c2cc(-c3ccc(F)c(C#N)c3)ccc21 ZINC000585105768 557860694 /nfs/dbraw/zinc/86/06/94/557860694.db2.gz KBIWUQQCJZPSFF-UHFFFAOYSA-N 0 0 435.499 3.675 40 30 IHEBRN Cc1sc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2C)c(C#N)c1C ZINC000000933574 562919678 /nfs/dbraw/zinc/91/96/78/562919678.db2.gz YQGRQJRPPYUKKA-UHFFFAOYSA-N 0 0 427.555 3.983 40 30 IHEBRN Cc1sc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2C)c(C#N)c1C ZINC000000933552 562919681 /nfs/dbraw/zinc/91/96/81/562919681.db2.gz UBXRMSPKXQGDCZ-UHFFFAOYSA-N 0 0 427.555 3.983 40 30 IHEBRN CNc1nc(N=NCc2ccc(C(=O)OC)cc2)nc(Nc2cccc(C(F)(F)F)c2)n1 ZINC000006136077 568792078 /nfs/dbraw/zinc/79/20/78/568792078.db2.gz WVUUVGZUSSRNAS-OPEKNORGSA-N 0 0 445.405 3.908 40 30 IHEBRN C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 ZINC000015609232 568828447 /nfs/dbraw/zinc/82/84/47/568828447.db2.gz SMDGENNYRXMJCJ-UHFFFAOYSA-N 0 0 449.532 3.680 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccncc1 ZINC000016138497 568829300 /nfs/dbraw/zinc/82/93/00/568829300.db2.gz XPPKVAYZFPXFCU-UHFFFAOYSA-N 0 0 430.877 3.819 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccc(OC)cc1 ZINC000016789028 568830440 /nfs/dbraw/zinc/83/04/40/568830440.db2.gz KKTBLKKWCNWBSG-UHFFFAOYSA-N 0 0 438.509 3.657 40 30 IHEBRN C=CCc1cc2c(cc(OC)c1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000001868276 568834286 /nfs/dbraw/zinc/83/42/86/568834286.db2.gz KBXKWFPUHIAWRB-IBGZPJMESA-N 0 0 439.508 3.600 40 30 IHEBRN C#CCN(Cc1ccco1)c1nc(N2CCCC2)nc2c1CN(Cc1ccccc1)CC2 ZINC000019014185 568852732 /nfs/dbraw/zinc/85/27/32/568852732.db2.gz MZUMBASAHOQDEP-UHFFFAOYSA-N 0 0 427.552 3.868 40 30 IHEBRN C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@@H](Cc2ccccc2-c2cccc(F)c2)C1=O ZINC000019015551 568853209 /nfs/dbraw/zinc/85/32/09/568853209.db2.gz KYRYBUSHWVKFHA-QPPBQGQZSA-N 0 0 436.527 3.687 40 30 IHEBRN C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)c2ccccn2)CC1 ZINC000257333865 568922058 /nfs/dbraw/zinc/92/20/58/568922058.db2.gz YDKTUUKRLPKTNX-UHFFFAOYSA-N 0 0 440.547 3.911 40 30 IHEBRN COc1ccc(/C=N/N2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)cc1OC ZINC000016693372 568938771 /nfs/dbraw/zinc/93/87/71/568938771.db2.gz AILXYQGNSGBDCP-TZRLVWCCSA-N 0 0 444.534 3.956 40 30 IHEBRN N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036629275 569125135 /nfs/dbraw/zinc/12/51/35/569125135.db2.gz FTWQTSXTCUBJAR-BQYQJAHWSA-N 0 0 435.465 3.649 40 30 IHEBRN N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)COc2ccc(F)cc2)CC1 ZINC000036629273 569125147 /nfs/dbraw/zinc/12/51/47/569125147.db2.gz KGEOAMZPCARZAB-BQYQJAHWSA-N 0 0 438.484 3.645 40 30 IHEBRN CCOc1ccc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1 ZINC000012062015 569210756 /nfs/dbraw/zinc/21/07/56/569210756.db2.gz HVOXACDOWOVGOD-UHFFFAOYSA-N 0 0 448.500 3.767 40 30 IHEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCCC1 ZINC000108012168 569252080 /nfs/dbraw/zinc/25/20/80/569252080.db2.gz FXLLBZZLTDDXOQ-UHFFFAOYSA-N 0 0 447.992 3.589 40 30 IHEBRN CC(=O)Nc1cccc(-c2nc(SCC(=O)Nc3cc(Cl)ccc3C#N)n[nH]2)c1 ZINC000408639189 569286447 /nfs/dbraw/zinc/28/64/47/569286447.db2.gz WCFBWDCXQOUKHE-UHFFFAOYSA-N 0 0 426.889 3.686 40 30 IHEBRN CCn1c2ccccc2c2cc(NC(=O)Cn3c(C)cc(COC)c(C#N)c3=O)ccc21 ZINC000408600165 569286556 /nfs/dbraw/zinc/28/65/56/569286556.db2.gz WCJGOHFCHIPRTK-UHFFFAOYSA-N 0 0 428.492 3.941 40 30 IHEBRN CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000252516449 569288372 /nfs/dbraw/zinc/28/83/72/569288372.db2.gz SOOOTMFQUHOIDG-WAOWUJCRSA-N 0 0 435.929 3.742 40 30 IHEBRN C=CCOc1ccc([C@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[n-]c(SC)n[n+]32)cc1 ZINC000261363306 569315800 /nfs/dbraw/zinc/31/58/00/569315800.db2.gz GQVQEBJDPMIKON-QFIPXVFZSA-O 0 0 435.529 3.727 40 30 IHEBRN Cn1cc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c2cc(F)ccc21 ZINC000585293817 569585075 /nfs/dbraw/zinc/58/50/75/569585075.db2.gz MJQVVRFZZNPMFL-QHCPKHFHSA-N 0 0 427.487 4.455 40 30 IHEBRN C=C(C)Cn1c(NCCC(c2ccccc2)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000096306453 518639187 /nfs/dbraw/zinc/63/91/87/518639187.db2.gz IZKZIUTWTMBMPO-UHFFFAOYSA-N 0 0 429.524 3.634 40 30 IHEBRN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000013688541 519053351 /nfs/dbraw/zinc/05/33/51/519053351.db2.gz MFDUCNPMNMVYSE-UHFFFAOYSA-N 0 0 434.945 3.944 40 30 IHEBRN C=CCOc1cccc(NC(=O)[C@H](CC)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1 ZINC000222539335 519056215 /nfs/dbraw/zinc/05/62/15/519056215.db2.gz HBWITRGWBXYSSB-IBGZPJMESA-N 0 0 447.513 3.651 40 30 IHEBRN C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)s1 ZINC000016008226 519089406 /nfs/dbraw/zinc/08/94/06/519089406.db2.gz XXULXBIWZRUUHR-UHFFFAOYSA-N 0 0 444.991 3.506 40 30 IHEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104262516 519351119 /nfs/dbraw/zinc/35/11/19/519351119.db2.gz XCSLKVHFIVYYTR-XFQWXJFMSA-N 0 0 446.336 3.595 40 30 IHEBRN CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cccc(OC)c1 ZINC000012412991 521276697 /nfs/dbraw/zinc/27/66/97/521276697.db2.gz VXVPOJLVAWXQCN-CKJXQJPGSA-N 0 0 425.506 3.550 40 30 IHEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cccs1 ZINC000036037487 522884684 /nfs/dbraw/zinc/88/46/84/522884684.db2.gz ZKURANFXYXMRLU-OYYNGEPBSA-N 0 0 443.546 3.743 40 30 IHEBRN COc1cc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)ccc1O ZINC000013059426 522952433 /nfs/dbraw/zinc/95/24/33/522952433.db2.gz BYLDLPGWHIMRGT-PSLXWICFSA-N 0 0 433.508 3.957 40 30 IHEBRN Cc1cccc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2Cc2ccco2)c1 ZINC000035064723 524159293 /nfs/dbraw/zinc/15/92/93/524159293.db2.gz VRRHCSORRWMLAV-BYNJWEBRSA-N 0 0 449.470 3.520 40 30 IHEBRN Cc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C ZINC000101310727 524531363 /nfs/dbraw/zinc/53/13/63/524531363.db2.gz PCYNRYAJWOURHH-ANUZPMASSA-N 0 0 428.579 3.538 40 30 IHEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccccn3)c2c1 ZINC000015920352 525490100 /nfs/dbraw/zinc/49/01/00/525490100.db2.gz YQPFOCXUOCOPKJ-JOCHJYFZSA-N 0 0 443.459 3.986 40 30 IHEBRN C[C@H](C(=O)N(C)CCC#N)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466293 525934397 /nfs/dbraw/zinc/93/43/97/525934397.db2.gz JHEOAFUJCMLHIC-YWHDMBOESA-N 0 0 439.600 3.616 40 30 biogenic,in-vitro IHEBRN N#Cc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)oc1N1CCN(C(=O)c2cccs2)CC1 ZINC000036628799 526785838 /nfs/dbraw/zinc/78/58/38/526785838.db2.gz BNXWDKOGFVQYCV-VMPITWQZSA-N 0 0 435.465 3.649 40 30 IHEBRN CCOc1cc(C=NNc2nc3ccccc3n2C)cc(I)c1O ZINC000408652378 556029949 /nfs/dbraw/zinc/02/99/49/556029949.db2.gz HZDPISVKAFCAEC-VXLYETTFSA-N 0 0 436.253 3.728 40 30 IHEBRN CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCOC)cc1 ZINC000006621166 556098571 /nfs/dbraw/zinc/09/85/71/556098571.db2.gz AJAWYQHGMORABC-OAQYLSRUSA-N 0 0 425.481 3.709 40 30 IHEBRN C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)c1 ZINC000408701737 556105183 /nfs/dbraw/zinc/10/51/83/556105183.db2.gz DUUHQTRXCUECLZ-UHFFFAOYSA-N 0 0 444.553 3.933 40 30 IHEBRN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000408702638 556106460 /nfs/dbraw/zinc/10/64/60/556106460.db2.gz MQLFKDJDMVUUFI-LJQANCHMSA-N 0 0 443.521 3.928 40 30 IHEBRN CC(=O)C1=C(C)N=c2sc(=CC=Cc3ccccc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000408730090 556176449 /nfs/dbraw/zinc/17/64/49/556176449.db2.gz MYRIBVVLHNSRDK-SOVZJUJKSA-N 0 0 443.572 3.555 40 30 IHEBRN C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1cccs1 ZINC000008834254 556225379 /nfs/dbraw/zinc/22/53/79/556225379.db2.gz MLZLCDMDNSJMMB-CBNHHMLQSA-N 0 0 449.604 3.965 40 30 IHEBRN C=CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 ZINC000008834139 556225410 /nfs/dbraw/zinc/22/54/10/556225410.db2.gz GZTGRHBZYXXWMR-NXCZOFCGSA-N 0 0 444.534 3.507 40 30 IHEBRN O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1ccc2c(c1)OCO2 ZINC000408751858 556235331 /nfs/dbraw/zinc/23/53/31/556235331.db2.gz DBPCZJOGBHCPNK-GIDUJCDVSA-N 0 0 448.254 3.978 40 30 IHEBRN C=CCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000010329709 556331788 /nfs/dbraw/zinc/33/17/88/556331788.db2.gz RCGFBSZWGLZTGE-UHFFFAOYSA-N 0 0 449.532 3.964 40 30 IHEBRN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl)c1ccccc1 ZINC000032635028 556543543 /nfs/dbraw/zinc/54/35/43/556543543.db2.gz ADTWMWCABZDUMY-WKUDHBJBSA-N 0 0 441.361 3.909 40 30 IHEBRN O=[N+]([O-])c1cccc(C=CC=Nn2cnnc2N=NC=CCc2cccc([N+](=O)[O-])c2)c1 ZINC000016399720 556605244 /nfs/dbraw/zinc/60/52/44/556605244.db2.gz UADAPPGPBCCGPC-JOURDZTJSA-N 0 0 432.400 3.753 40 30 IHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(O)cc1 ZINC000170138037 556691492 /nfs/dbraw/zinc/69/14/92/556691492.db2.gz XWNIBUHVELGNHB-FQEVSTJZSA-N 0 0 440.452 3.694 40 30 IHEBRN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000000794962 556695463 /nfs/dbraw/zinc/69/54/63/556695463.db2.gz FGHUOVBAQWCKLF-DYESRHJHSA-N 0 0 441.455 3.600 40 30 IHEBRN O=C1C(Br)=CC(=NS(=O)(=O)c2ccc(Cl)cc2)C=C1Br ZINC000000828907 556700288 /nfs/dbraw/zinc/70/02/88/556700288.db2.gz XFRFRBHFJVILMJ-UHFFFAOYSA-N 0 0 439.512 3.610 40 30 IHEBRN COc1cccc(N2C(=O)[C@@H]3[C@H](c4ccc(C#N)cc4)N(c4ccccc4)O[C@@H]3C2=O)c1 ZINC000013788175 556736990 /nfs/dbraw/zinc/73/69/90/556736990.db2.gz HKOMONGSAWTIIM-VJBWXMMDSA-N 0 0 425.444 3.618 40 30 IHEBRN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc2c(c1)OCO2)c1ccc(F)cc1 ZINC000006445180 556833186 /nfs/dbraw/zinc/83/31/86/556833186.db2.gz ZNPOPZGYXXFWDN-NRFANRHFSA-N 0 0 432.407 3.728 40 30 IHEBRN CN(C)c1nc(=NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)nc(NCc2ccccc2)[nH]1 ZINC000006878720 556840141 /nfs/dbraw/zinc/84/01/41/556840141.db2.gz UAXSEFILZLZRBV-WSDLNYQXSA-N 0 0 426.868 3.557 40 30 IHEBRN NS(=O)(=O)c1ccc(/N=C\c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)cc1 ZINC000408800475 556858256 /nfs/dbraw/zinc/85/82/56/556858256.db2.gz MSOWWWXVPXGVNL-CFRMEGHHSA-N 0 0 443.912 3.756 40 30 IHEBRN C=CCN1C(=O)/C(=C/c2c(C)n(Cc3ccccc3F)c3ccccc23)C(=O)NC1=S ZINC000408902511 556885302 /nfs/dbraw/zinc/88/53/02/556885302.db2.gz ISXLKCQHHXYRBQ-CPNJWEJPSA-N 0 0 433.508 3.950 40 30 IHEBRN CCOC(=O)COc1c(Cl)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC ZINC000408931891 556893152 /nfs/dbraw/zinc/89/31/52/556893152.db2.gz RRVWKLCDBIHOQV-ZVHZXABRSA-N 0 0 432.904 3.878 40 30 IHEBRN CC/N=C1/S/C(=C/c2cc(I)c(OC)c(OC)c2)C(=O)N1CC ZINC000408929062 556893687 /nfs/dbraw/zinc/89/36/87/556893687.db2.gz GTMIVPJDWIJYGJ-PKOZXGCMSA-N 0 0 446.310 3.621 40 30 IHEBRN CCOC(=O)COc1ccc(Br)cc1/C=N/c1ccc(N2CCOCC2)cc1 ZINC000408931433 556894820 /nfs/dbraw/zinc/89/48/20/556894820.db2.gz LMWBBLZNNNBQFU-OEAKJJBVSA-N 0 0 447.329 3.978 40 30 IHEBRN COCCN1C(=O)/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1 ZINC000408942195 556897644 /nfs/dbraw/zinc/89/76/44/556897644.db2.gz WQHIFLWDBCJEQU-DPBNUBQISA-N 0 0 443.481 3.862 40 30 IHEBRN CCOC(=O)c1cccc(/N=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)c1 ZINC000408968243 556903622 /nfs/dbraw/zinc/90/36/22/556903622.db2.gz XNIOKPMOKPLCLI-OYKKKHCWSA-N 0 0 425.510 3.669 40 30 IHEBRN C=CCc1cc(/C=C2\NC(=S)N(CC)C2=O)cc(OC)c1OCc1ccccc1C#N ZINC000409006737 556916312 /nfs/dbraw/zinc/91/63/12/556916312.db2.gz LBOGMCKERKDBBX-NDENLUEZSA-N 0 0 433.533 3.952 40 30 IHEBRN C#CCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C1=O ZINC000409046349 556930798 /nfs/dbraw/zinc/93/07/98/556930798.db2.gz KFOYFZCFJKBLFQ-LICLKQGHSA-N 0 0 425.378 3.965 40 30 IHEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000409082198 556947865 /nfs/dbraw/zinc/94/78/65/556947865.db2.gz RONKTFZUBRQSNZ-FBKCMUNRSA-N 0 0 438.368 3.841 40 30 IHEBRN C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OC ZINC000409132999 556968035 /nfs/dbraw/zinc/96/80/35/556968035.db2.gz YXRSPCIWMWJWIS-GXDHUFHOSA-N 0 0 428.304 3.705 40 30 IHEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccn3)c2c1 ZINC000015920351 556985587 /nfs/dbraw/zinc/98/55/87/556985587.db2.gz YQPFOCXUOCOPKJ-QFIPXVFZSA-N 0 0 443.459 3.986 40 30 IHEBRN CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(N)=O)c(Cl)c2)C2=C1CCCC2=O ZINC000409217340 557012270 /nfs/dbraw/zinc/01/22/70/557012270.db2.gz BMQAELIRPSMTMZ-UHFFFAOYSA-N 0 0 428.916 3.637 40 30 IHEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(OC)c1 ZINC000409295233 557050949 /nfs/dbraw/zinc/05/09/49/557050949.db2.gz NTVIOVNQPAXBOR-UHFFFAOYSA-N 0 0 441.285 3.515 40 30 IHEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC(C)=O)c1 ZINC000409333449 557066175 /nfs/dbraw/zinc/06/61/75/557066175.db2.gz PIOWBQFESGAGBL-UHFFFAOYSA-N 0 0 428.286 3.919 40 30 IHEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 ZINC000409334225 557066823 /nfs/dbraw/zinc/06/68/23/557066823.db2.gz WFBAAVYSORSVSX-UHFFFAOYSA-N 0 0 449.532 3.680 40 30 IHEBRN COC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000409403964 557105353 /nfs/dbraw/zinc/10/53/53/557105353.db2.gz NXYMGMMRKVVDSC-QGZVFWFLSA-N 0 0 427.460 3.886 40 30 IHEBRN C=CCSc1nnc(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)s1 ZINC000223183839 557183652 /nfs/dbraw/zinc/18/36/52/557183652.db2.gz GBHUZZFETMYCPG-UHFFFAOYSA-N 0 0 440.616 3.618 40 30 IHEBRN C=CCSc1nnc(NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)s1 ZINC000223261887 557217700 /nfs/dbraw/zinc/21/77/00/557217700.db2.gz QDOPSKGXWOUXQS-UHFFFAOYSA-N 0 0 440.616 3.618 40 30 IHEBRN Cc1nc(Nc2nc(C(=O)NCc3ccccc3)cs2)cc([C@H]2CCCN(CC#N)C2)n1 ZINC000585293149 557231617 /nfs/dbraw/zinc/23/16/17/557231617.db2.gz CVCRAOHFDRCNRX-SFHVURJKSA-N 0 0 447.568 3.618 40 30 IHEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000013845597 557391278 /nfs/dbraw/zinc/39/12/78/557391278.db2.gz WXAHSLQXSAZYEO-UHFFFAOYSA-N 0 0 440.525 3.791 40 30 IHEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000014133295 557422175 /nfs/dbraw/zinc/42/21/75/557422175.db2.gz OKGMEPYDXYGJSP-UHFFFAOYSA-N 0 0 439.497 3.991 40 30 IHEBRN C#CCOc1cccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000014407952 557444035 /nfs/dbraw/zinc/44/40/35/557444035.db2.gz JQFLDFQHMXYAKW-WEUBESEDSA-N 0 0 432.479 3.925 40 30 IHEBRN N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 ZINC000226089135 557805165 /nfs/dbraw/zinc/80/51/65/557805165.db2.gz ZFISFJXIQNNCID-NRFANRHFSA-N 0 0 433.533 3.945 40 30 IHEBRN COc1cc(C=NNc2cccc(C(F)(F)F)c2)cc(Br)c1OCC(N)=O ZINC000033696814 557808856 /nfs/dbraw/zinc/80/88/56/557808856.db2.gz UITJJZURMBELRC-NYAPKIOYSA-N 0 0 446.223 3.787 40 30 IHEBRN COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc(Br)c1OC ZINC000059433787 557824041 /nfs/dbraw/zinc/82/40/41/557824041.db2.gz NQKNUDCSSWAAFQ-LSFURLLWSA-N 0 0 448.342 3.999 40 30 IHEBRN C=CC(C)(C)c1[nH]c2cc3c(cc2c1C[C@H]1NC(=O)[C@@H]2CCCN2C1=O)C=CC(C)(C)O3 ZINC000031161081 560090466 /nfs/dbraw/zinc/09/04/66/560090466.db2.gz GKEMOLJYROWHLA-UXHICEINSA-N 0 0 433.552 3.848 40 30 biogenic,in-vitro IHEBRN Cc1ccc2nc(N3CCN(S(=O)(=O)c4ccc(C)c(Cl)c4)CC3)c(C#N)cc2c1 ZINC000020143602 563023829 /nfs/dbraw/zinc/02/38/29/563023829.db2.gz GZKTTXCACAJHPS-UHFFFAOYSA-N 0 0 440.956 3.888 40 30 aggregator IHEBRN CCCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(F)cc21 ZINC000261363263 568733097 /nfs/dbraw/zinc/73/30/97/568733097.db2.gz QLCURFOXHVFQFE-QFIPXVFZSA-O 0 0 438.508 3.637 40 30 IHEBRN C=CCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)Nc1cccc(Cl)c1 ZINC000001441718 568833785 /nfs/dbraw/zinc/83/37/85/568833785.db2.gz MDQPIGVFLVEKMT-GOSISDBHSA-N 0 0 429.929 3.866 40 30 IHEBRN C=CCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(Cl)cc1 ZINC000001441714 568833912 /nfs/dbraw/zinc/83/39/12/568833912.db2.gz ZWGUEVQMSDOXNF-GOSISDBHSA-N 0 0 429.929 3.866 40 30 IHEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2cccnc2)C1 ZINC000019015812 568853015 /nfs/dbraw/zinc/85/30/15/568853015.db2.gz HXXBMCFAZSINER-MHZLTWQESA-N 0 0 440.547 3.911 40 30 IHEBRN COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3cccc(OC)c3)n2)cc1 ZINC000223693638 568876426 /nfs/dbraw/zinc/87/64/26/568876426.db2.gz XAVCTBOPMZKPCA-UHFFFAOYSA-N 0 0 436.493 3.597 40 30 IHEBRN N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 ZINC000409162944 569286923 /nfs/dbraw/zinc/28/69/23/569286923.db2.gz JTQYYVIGZCBDFN-CXUHLZMHSA-N 0 0 442.294 3.996 40 30 IHEBRN CC(C)CNC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)cc2)C1=O ZINC000409217864 569287346 /nfs/dbraw/zinc/28/73/46/569287346.db2.gz XRSZHRXVLIKRIQ-NHDPSOOVSA-N 0 0 449.532 3.946 40 30 IHEBRN CCn1c(=O)/c(=C\C=C2/Sc3ccc(-c4ccccc4)cc3N2C)sc1=C(C#N)C#N ZINC000013370479 569314374 /nfs/dbraw/zinc/31/43/74/569314374.db2.gz BBTKOBCALHGXOX-DWKIUPLPSA-N 0 0 442.569 3.659 40 30 IHEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1cc(Br)ccc1N[C@H]2c1cccc(O)c1 ZINC000261366248 569316003 /nfs/dbraw/zinc/31/60/03/569316003.db2.gz YHVFPPHWUFUQGA-QGZVFWFLSA-O 0 0 444.334 3.855 40 30 IHEBRN Cc1ccc2nc(N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)c(C#N)cc2c1 ZINC000020143596 569335956 /nfs/dbraw/zinc/33/59/56/569335956.db2.gz ZXFUTZRGIGDWHM-UHFFFAOYSA-N 0 0 426.929 3.579 40 30 IHEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(F)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225670975 569402287 /nfs/dbraw/zinc/40/22/87/569402287.db2.gz IIECWERMUFMHTP-WOIUINJBSA-N 0 0 433.501 3.536 40 30 IHEBRN CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225670310 569406608 /nfs/dbraw/zinc/40/66/08/569406608.db2.gz SNHRSQWILNUXIV-QTEQDKRBSA-N 0 0 429.538 3.651 40 30 IHEBRN CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000218669929 569459130 /nfs/dbraw/zinc/45/91/30/569459130.db2.gz SNHRSQWILNUXIV-ZRCGQRJVSA-N 0 0 429.538 3.651 40 30 IHEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(F)c3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000218673504 569459284 /nfs/dbraw/zinc/45/92/84/569459284.db2.gz DFBZIDNPIPZLGT-KNKQGSTJSA-N 0 0 433.501 3.536 40 30 IHEBRN C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCc3ccccc3)c(OC)c1)CC(=O)N2 ZINC000013567332 518337455 /nfs/dbraw/zinc/33/74/55/518337455.db2.gz AGQVEEJNHKCCJP-QGZVFWFLSA-N 0 0 447.516 3.557 40 30 IHEBRN C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@@H]3[C@@H](OC(C)=O)C[C@@]21C ZINC000227060220 518358436 /nfs/dbraw/zinc/35/84/36/518358436.db2.gz IRONMSIMOFXUGZ-BEQZQCNLSA-N 0 0 438.520 3.945 40 30 biogenic,in-vitro IHEBRN C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@H](C)CCC[C@@H]4C)[nH]c(=O)c32)cc1 ZINC000059816816 518646030 /nfs/dbraw/zinc/64/60/30/518646030.db2.gz AVEDABZWSJCOGQ-RVKKMQEKSA-N 0 0 435.528 3.635 40 30 IHEBRN C=CC(C)(C)c1[nH]c2cc3c(cc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O)C=CC(C)(C)O3 ZINC000031161078 518682548 /nfs/dbraw/zinc/68/25/48/518682548.db2.gz GKEMOLJYROWHLA-PMACEKPBSA-N 0 0 433.552 3.848 40 30 biogenic,in-vitro IHEBRN C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccccc1)c1ccc(Cl)cc1 ZINC000012874115 518741046 /nfs/dbraw/zinc/74/10/46/518741046.db2.gz OYWDWQQITMOAPJ-LJQANCHMSA-N 0 0 426.929 3.877 40 30 IHEBRN C=CCNC(=O)[C@@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccn(C)n2)C1 ZINC000019290865 518920584 /nfs/dbraw/zinc/92/05/84/518920584.db2.gz DJWZFGJNDZVYFS-XMMPIXPASA-N 0 0 434.565 3.526 40 30 IHEBRN C=CCn1cc(C[NH+]2CCC(C[C@H]3CC(c4ccccc4C)=NO3)(C(=O)[O-])CC2)c(C)n1 ZINC000072389728 519276760 /nfs/dbraw/zinc/27/67/60/519276760.db2.gz OBZUYSRYBWTKGN-OAQYLSRUSA-N 0 0 436.556 3.936 40 30 IHEBRN CC(=O)OC1=C(C[C@@H](C)OC(C)=O)C(=O)C(=O)C2C1=CC=C1C(C)=C(C)C(=O)C[C@@]12C ZINC000068564878 519754880 /nfs/dbraw/zinc/75/48/80/519754880.db2.gz RHDSELCKJRQNRB-JNDILOIQSA-N 0 0 426.465 3.722 40 30 IHEBRN CC(=O)OCc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br ZINC000031719356 519756756 /nfs/dbraw/zinc/75/67/56/519756756.db2.gz QAQRWEUWQAIMSI-LSCVHKIXSA-N 0 0 437.206 3.775 40 30 IHEBRN CC(C)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302157 519836648 /nfs/dbraw/zinc/83/66/48/519836648.db2.gz XESCLIQMONKLCG-ANUZPMASSA-N 0 0 428.579 3.654 40 30 IHEBRN CC1(C)CC(=O)C2=C(C1)Nc1nc(N3CCOCC3)nc(N)c1[C@H]2/C=C/c1ccccc1 ZINC000020635623 520266152 /nfs/dbraw/zinc/26/61/52/520266152.db2.gz FGXIREBSJNIVMB-IJDCCNJMSA-N 0 0 431.540 3.761 40 30 IHEBRN CCOc1cc(CN=Nc2ncnc3sc(C)c(C)c32)ccc1OCC(=O)N(C)C ZINC000021188212 520641809 /nfs/dbraw/zinc/64/18/09/520641809.db2.gz TZGWSFWWHBKXAT-YSURURNPSA-N 0 0 427.530 3.620 40 30 IHEBRN CCOCCCNC(=S)N1[C@@H]2CC[C@H]1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2 ZINC000013471311 521678080 /nfs/dbraw/zinc/67/80/80/521678080.db2.gz WUWHNPFRCNXHHX-UKBGNOBASA-N 0 0 448.677 3.962 40 30 IHEBRN CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000014001422 521699250 /nfs/dbraw/zinc/69/92/50/521699250.db2.gz CGTVJOKKYIVLBO-OAQYLSRUSA-N 0 0 441.480 3.796 40 30 IHEBRN 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(F)cc1 ZINC000169704120 522237816 /nfs/dbraw/zinc/23/78/16/522237816.db2.gz OKVQXVAYKDDNCZ-JGAQIPAXSA-N 0 0 429.488 3.780 40 30 IHEBRN COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(-c5nccs5)c4ncn3n2)cc1 ZINC000059727706 523461990 /nfs/dbraw/zinc/46/19/90/523461990.db2.gz AKGVCFBYCCAILY-VROXFSQNSA-N 0 0 433.497 3.701 40 30 IHEBRN COc1ccc([N+](=O)[O-])cc1CN=Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 ZINC000038780390 525452828 /nfs/dbraw/zinc/45/28/28/525452828.db2.gz JUMNNLCSWAOSBY-HAHDFKILSA-N 0 0 448.487 3.968 40 30 IHEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000101300933 526400779 /nfs/dbraw/zinc/40/07/79/526400779.db2.gz DPCALUONFOQXND-GFGLJSBJSA-N 0 0 426.991 3.912 40 30 IHEBRN O=C(CCS)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 ZINC000065742656 526538315 /nfs/dbraw/zinc/53/83/15/526538315.db2.gz VFSVPZQIICQYFK-UHFFFAOYSA-N 0 0 435.457 3.924 40 30 in-vitro IHEBRN N#Cc1cc2cc3c(cc2nc1NCCNC(=S)Nc1cccc(Cl)c1)OCO3 ZINC000035314821 526580875 /nfs/dbraw/zinc/58/08/75/526580875.db2.gz NWTQRWYDWAPWAO-UHFFFAOYSA-N 0 0 425.901 3.887 40 30 IHEBRN N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)Nc1ccc(F)cc1F)OCO3 ZINC000035311297 526581060 /nfs/dbraw/zinc/58/10/60/526581060.db2.gz UTNWFLVYXZEWKR-UHFFFAOYSA-N 0 0 425.395 3.737 40 30 IHEBRN COc1ccc(NS(=O)(=O)c2ccc(N=NCc3cccc(F)c3)c([N+](=O)[O-])c2)cc1 ZINC000009613172 555601422 /nfs/dbraw/zinc/60/14/22/555601422.db2.gz ZFEYVFARMQASPC-LPYMAVHISA-N 0 0 444.444 3.989 40 30 IHEBRN Brc1cc(Br)c(N(C[C@@H]2CO2)C[C@H]2CO2)c(Br)c1 ZINC000003122829 555889313 /nfs/dbraw/zinc/88/93/13/555889313.db2.gz MODMUHZSYIODLE-DTORHVGOSA-N 0 0 441.945 3.578 40 30 IHEBRN COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(I)c1OC ZINC000408593288 555952535 /nfs/dbraw/zinc/95/25/35/555952535.db2.gz PGCGLJJKZWQSLO-GIJQJNRQSA-N 0 0 442.209 3.767 40 30 IHEBRN CCOC(=O)C1=C(C)NC(NC#N)=N[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1 ZINC000035386019 556090751 /nfs/dbraw/zinc/09/07/51/556090751.db2.gz QPFZWZKBCXXTPA-QFIPXVFZSA-N 0 0 434.496 3.572 40 30 IHEBRN CC(=NNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)c1cccc([N+](=O)[O-])c1 ZINC000408725058 556151849 /nfs/dbraw/zinc/15/18/49/556151849.db2.gz IQUYIYWOPBGMMD-MWLSYYOVSA-N 0 0 440.467 3.947 40 30 IHEBRN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000408728538 556165856 /nfs/dbraw/zinc/16/58/56/556165856.db2.gz OHPFMPSXCRLEPV-VUUXHMSQSA-N 0 0 438.439 3.653 40 30 IHEBRN C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 ZINC000010338165 556333172 /nfs/dbraw/zinc/33/31/72/556333172.db2.gz JUKYCGISFGTTAI-CQSZACIVSA-N 0 0 438.933 3.707 40 30 IHEBRN N#CCCN(CCC#N)Cc1ccc2c(O)c(CN(CCC#N)CCC#N)ccc2c1O ZINC000031342848 556522231 /nfs/dbraw/zinc/52/22/31/556522231.db2.gz HDRKOCPBVISWHT-UHFFFAOYSA-N 0 0 430.512 3.510 40 30 IHEBRN COCc1cc(C)nc(N=NCc2cc(Br)c(OCC#N)c(OC)c2)c1C#N ZINC000032109666 556530373 /nfs/dbraw/zinc/53/03/73/556530373.db2.gz YPCGKTCQOJUWGA-RMORIDSASA-N 0 0 444.289 3.528 40 30 IHEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504276 556538746 /nfs/dbraw/zinc/53/87/46/556538746.db2.gz GQGMMKAPLMMHPJ-NJOYMBDGSA-N 0 0 430.551 3.880 40 30 IHEBRN COc1cc(Br)cc(/C=N/c2ccc(I)cn2)c1O ZINC000016194965 556589495 /nfs/dbraw/zinc/58/94/95/556589495.db2.gz AVWFNAJQMMOZRI-OMCISZLKSA-N 0 0 433.043 3.914 40 30 IHEBRN C=CCSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)s1 ZINC000224261574 556613906 /nfs/dbraw/zinc/61/39/06/556613906.db2.gz GADPCSWXPJSXIF-NSHDSACASA-N 0 0 447.007 3.571 40 30 IHEBRN Cc1ccc(S(=O)(=O)/N=C2\C=C/C(=N\S(=O)(=O)c3ccc(C)cc3)C(Cl)=C2)cc1 ZINC000016662857 556621299 /nfs/dbraw/zinc/62/12/99/556621299.db2.gz OJDIILHYAPONFD-VVJAPSPLSA-N 0 0 448.953 3.956 40 30 IHEBRN C=CCN(Cc1ccc(C(=O)N2CCC(C)CC2)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224484066 556629876 /nfs/dbraw/zinc/62/98/76/556629876.db2.gz UFSWLBAXOSSXSJ-UHFFFAOYSA-N 0 0 442.581 3.944 40 30 IHEBRN Cc1ccc(S(=O)(=O)/N=C2\C=C(C)C(=O)C(Br)=C2Br)cc1 ZINC000016779886 556641290 /nfs/dbraw/zinc/64/12/90/556641290.db2.gz LUWWYJQGDAMGKY-GZTJUZNOSA-N 0 0 433.121 3.655 40 30 IHEBRN C=CCSc1nnc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)s1 ZINC000224882780 556659897 /nfs/dbraw/zinc/65/98/97/556659897.db2.gz UIEZEDCBXIHUJS-UHFFFAOYSA-N 0 0 447.007 3.655 40 30 IHEBRN CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccc(O)cc2)cc1)N1C(=O)c2ccccc2C1=O ZINC000000825144 556699680 /nfs/dbraw/zinc/69/96/80/556699680.db2.gz MSWJHNFFURYQHS-JEWPKMHUSA-N 0 0 442.471 3.913 40 30 IHEBRN CCOC(=O)[C@H](Cc1ccc(/N=C/c2cccc(O)c2)cc1)N1C(=O)c2ccccc2C1=O ZINC000000825152 556699809 /nfs/dbraw/zinc/69/98/09/556699809.db2.gz UVROBAZMKJIYGF-JEWPKMHUSA-N 0 0 442.471 3.913 40 30 IHEBRN CCOc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1 ZINC000000869381 556725538 /nfs/dbraw/zinc/72/55/38/556725538.db2.gz VROXQGBWZGITIS-UHFFFAOYSA-N 0 0 449.532 3.985 40 30 IHEBRN COc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)c(OC)c1 ZINC000001355001 556782013 /nfs/dbraw/zinc/78/20/13/556782013.db2.gz FCJXBKGIJZOHNL-UHFFFAOYSA-N 0 0 437.477 3.626 40 30 IHEBRN COc1ccc2cc(C#N)c(SCC(=O)N3CCN(c4ccccc4F)CC3)nc2c1 ZINC000001354760 556782056 /nfs/dbraw/zinc/78/20/56/556782056.db2.gz RWLGCHXMSWRJBT-UHFFFAOYSA-N 0 0 436.512 3.695 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2sc(CC)cc2c1=O ZINC000003396173 556814010 /nfs/dbraw/zinc/81/40/10/556814010.db2.gz QJFOMQWDXLFLIY-UHFFFAOYSA-N 0 0 443.550 3.724 40 30 IHEBRN CCOC(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)cc1 ZINC000408883073 556878454 /nfs/dbraw/zinc/87/84/54/556878454.db2.gz SZHFSGVUMQQTKL-AFUMVMLFSA-N 0 0 433.464 3.770 40 30 IHEBRN CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C)C2=O)ccc1OCC(N)=O ZINC000408911144 556887943 /nfs/dbraw/zinc/88/79/43/556887943.db2.gz JAPPQNKSJACJOV-UHCYRAGWSA-N 0 0 439.537 3.746 40 30 IHEBRN Cc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1[N+](=O)[O-] ZINC000408928595 556893471 /nfs/dbraw/zinc/89/34/71/556893471.db2.gz DIJVAJCTYZNNIZ-JHHKTYBCSA-N 0 0 438.509 3.974 40 30 IHEBRN CCOc1cccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c1O ZINC000408929164 556893714 /nfs/dbraw/zinc/89/37/14/556893714.db2.gz HWUAGJGFDBGMGP-BRNMAAFJSA-N 0 0 439.537 3.861 40 30 IHEBRN COCCN1C(=O)/C(=C/c2cc(OC)c(O)c(OC)c2)S/C1=N\c1ccc(OC)cc1 ZINC000408933736 556895343 /nfs/dbraw/zinc/89/53/43/556895343.db2.gz KLIUCVKECYDZPG-CUNLUVCHSA-N 0 0 444.509 3.668 40 30 IHEBRN C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC ZINC000409020669 556922054 /nfs/dbraw/zinc/92/20/54/556922054.db2.gz RWGSAETVPXDDPM-WOJGMQOQSA-N 0 0 428.847 3.983 40 30 IHEBRN C#CCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C1=O ZINC000409043140 556929810 /nfs/dbraw/zinc/92/98/10/556929810.db2.gz PZMIZRBLSJBIHE-CPNJWEJPSA-N 0 0 436.489 3.691 40 30 IHEBRN COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1OC ZINC000409049889 556932358 /nfs/dbraw/zinc/93/23/58/556932358.db2.gz YNIHQCQPIKFOEH-NHSRLQQBSA-N 0 0 438.483 3.930 40 30 IHEBRN COc1cccc(CN=Nc2ncccc2[N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1 ZINC000409069853 556944299 /nfs/dbraw/zinc/94/42/99/556944299.db2.gz XYZOSSBJAMPHEJ-ZMOGYAJESA-N 0 0 435.440 3.770 40 30 IHEBRN C=CCOc1ccc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1OCC ZINC000409082235 556947868 /nfs/dbraw/zinc/94/78/68/556947868.db2.gz RNWPGSRBYJSUND-JXAWBTAJSA-N 0 0 445.537 3.998 40 30 IHEBRN Cc1ccc(N2C(=O)S/C(=C\c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C2=O)cc1 ZINC000409132947 556968020 /nfs/dbraw/zinc/96/80/20/556968020.db2.gz PMSMEPVSMAEEQD-PDGQHHTCSA-N 0 0 445.522 3.504 40 30 IHEBRN C=CCN1C(=O)S/C(=C\c2cn(CC(=O)OC)c3ccc(Br)cc23)C1=O ZINC000409142325 556968058 /nfs/dbraw/zinc/96/80/58/556968058.db2.gz YCSWQEDKLIZQQY-CHHVJCJISA-N 0 0 435.299 3.799 40 30 IHEBRN CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)NC[C@@H]3CCCO3)c21 ZINC000409148219 556973690 /nfs/dbraw/zinc/97/36/90/556973690.db2.gz YNWUDJPAHZIYOO-IBGZPJMESA-N 0 0 442.515 3.962 40 30 IHEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3C)C2=O)cc1OC ZINC000409208996 556998052 /nfs/dbraw/zinc/99/80/52/556998052.db2.gz DWJHOHCYGYZAOI-JPVKTXQWSA-N 0 0 430.526 3.697 40 30 IHEBRN COc1cc(/C=N/n2cnnc2)cc(I)c1OCc1ccc(C)cc1 ZINC000409201705 557000901 /nfs/dbraw/zinc/00/09/01/557000901.db2.gz NMAQFKBPIJKESV-LSFURLLWSA-N 0 0 448.264 3.661 40 30 IHEBRN CCOC(=O)COc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OC ZINC000409219032 557013208 /nfs/dbraw/zinc/01/32/08/557013208.db2.gz ZXDHMRFARMEMIJ-XDHOZWIPSA-N 0 0 442.493 3.537 40 30 IHEBRN C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409232305 557023939 /nfs/dbraw/zinc/02/39/39/557023939.db2.gz PZBKKTXMCADLEU-XDHOZWIPSA-N 0 0 437.452 3.824 40 30 IHEBRN C=CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] ZINC000409286041 557044620 /nfs/dbraw/zinc/04/46/20/557044620.db2.gz YJWZEQSIFURSKX-UHFFFAOYSA-N 0 0 443.257 3.823 40 30 IHEBRN COc1cc(N2CCCC2)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409280269 557046027 /nfs/dbraw/zinc/04/60/27/557046027.db2.gz IXCKWSKPRDLXDA-UHFFFAOYSA-N 0 0 441.329 3.958 40 30 IHEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Cl)OCO2 ZINC000409296450 557053538 /nfs/dbraw/zinc/05/35/38/557053538.db2.gz IFZGIRCWKMNVOP-UHFFFAOYSA-N 0 0 434.677 3.986 40 30 IHEBRN C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000409330099 557064667 /nfs/dbraw/zinc/06/46/67/557064667.db2.gz IOJDHJDRYPAGKB-QZTJIDSGSA-N 0 0 449.580 3.925 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000409333746 557066427 /nfs/dbraw/zinc/06/64/27/557066427.db2.gz VMESJTXMEUFYTF-OAHLLOKOSA-N 0 0 439.516 3.825 40 30 IHEBRN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 ZINC000409340524 557068054 /nfs/dbraw/zinc/06/80/54/557068054.db2.gz YNKUSSQBGKGOCI-SFHVURJKSA-N 0 0 449.580 3.672 40 30 IHEBRN CC[C@H](C)Oc1c(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC ZINC000409341704 557069271 /nfs/dbraw/zinc/06/92/71/557069271.db2.gz FFNFJDLVLUPNGF-LBPRGKRZSA-N 0 0 446.301 3.933 40 30 IHEBRN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 ZINC000409348633 557076866 /nfs/dbraw/zinc/07/68/66/557076866.db2.gz NYABQZUZSZVKPV-QGZVFWFLSA-N 0 0 441.601 3.805 40 30 IHEBRN C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(F)ccc1C ZINC000409352721 557079928 /nfs/dbraw/zinc/07/99/28/557079928.db2.gz YHIRATAZTUSJRI-UHFFFAOYSA-N 0 0 439.516 3.572 40 30 IHEBRN NC(=S)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1 ZINC000409383910 557091843 /nfs/dbraw/zinc/09/18/43/557091843.db2.gz OLQJYSVEZVYRCY-UFWORHAWSA-N 0 0 443.164 3.958 40 30 IHEBRN CCc1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1 ZINC000409379577 557094602 /nfs/dbraw/zinc/09/46/02/557094602.db2.gz XXRFBJJNFJVXRV-OEAKJJBVSA-N 0 0 431.330 4.000 40 30 IHEBRN COC(=O)[C@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1 ZINC000409403359 557104767 /nfs/dbraw/zinc/10/47/67/557104767.db2.gz LFNIKAIMADBSCT-KRWDZBQOSA-N 0 0 427.460 3.886 40 30 IHEBRN COc1cc(N2CCOCC2)ccc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000409403659 557105045 /nfs/dbraw/zinc/10/50/45/557105045.db2.gz IUOQPPCGHWOBHP-UHFFFAOYSA-N 0 0 440.503 3.791 40 30 IHEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000409408517 557107807 /nfs/dbraw/zinc/10/78/07/557107807.db2.gz YDBODZXJDVSZNF-UHFFFAOYSA-N 0 0 430.420 3.871 40 30 IHEBRN COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c(OC)c1 ZINC000006177266 557147425 /nfs/dbraw/zinc/14/74/25/557147425.db2.gz NNMYVNOKKPKWFA-FATZIPQQSA-N 0 0 433.508 3.951 40 30 IHEBRN C=CCSC1=NN2[C@@H](c3cc([N+](=O)[O-])ccc3OCC)Nc3ccccc3[C@H]2C(=O)N1 ZINC000588229371 557155698 /nfs/dbraw/zinc/15/56/98/557155698.db2.gz YJJHUJXQSHFGQI-OALUTQOASA-N 0 0 439.497 3.781 40 30 IHEBRN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000101304168 557286882 /nfs/dbraw/zinc/28/68/82/557286882.db2.gz USAILCUYPHGING-SJYAKKJOSA-N 0 0 448.997 3.570 40 30 IHEBRN CCCCOc1cccc(N2/C(=N\C(=O)C(CC)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101310552 557288308 /nfs/dbraw/zinc/28/83/08/557288308.db2.gz DZRMXUAJPIVELE-YTCPRFGJSA-N 0 0 438.615 3.903 40 30 IHEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OCC)c1 ZINC000033936442 557380921 /nfs/dbraw/zinc/38/09/21/557380921.db2.gz XQJVZSCLIRUUCJ-XWRIVVANSA-N 0 0 441.524 3.652 40 30 IHEBRN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000014133337 557422113 /nfs/dbraw/zinc/42/21/13/557422113.db2.gz GGNLWRZGSKBUDG-UHFFFAOYSA-N 0 0 439.497 3.991 40 30 IHEBRN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]([C@@H](C#N)C(N)=O)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000118920562 557493580 /nfs/dbraw/zinc/49/35/80/557493580.db2.gz HYBIAAFEZDJSJS-RQBCNYEWSA-N 0 0 440.584 3.937 40 30 IHEBRN COc1ccc(OC)c(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000018281209 557497257 /nfs/dbraw/zinc/49/72/57/557497257.db2.gz YZLWJXWBJLJVIV-WBMDGCLESA-N 0 0 438.483 3.930 40 30 IHEBRN N#CCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 ZINC000226052148 557802830 /nfs/dbraw/zinc/80/28/30/557802830.db2.gz WMXANNVDNOTBHJ-UHFFFAOYSA-N 0 0 425.554 3.935 40 30 IHEBRN Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)c1 ZINC000226084645 557804973 /nfs/dbraw/zinc/80/49/73/557804973.db2.gz GUJNJAOPNJNSSN-UHFFFAOYSA-N 0 0 435.505 3.879 40 30 IHEBRN C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1)c1ccccc1 ZINC000226087223 557805244 /nfs/dbraw/zinc/80/52/44/557805244.db2.gz TWNXSVYSCWMYTN-SFHVURJKSA-N 0 0 449.532 3.810 40 30 IHEBRN CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)CC1 ZINC000222582598 568652697 /nfs/dbraw/zinc/65/26/97/568652697.db2.gz LNDPUJGFISMOED-UHFFFAOYSA-N 0 0 447.944 3.650 40 30 IHEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(F)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000218672976 568776675 /nfs/dbraw/zinc/77/66/75/568776675.db2.gz IIECWERMUFMHTP-JQVVWYNYSA-N 0 0 433.501 3.536 40 30 IHEBRN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2sc(C)c(C)c2c1=O ZINC000100981336 568803807 /nfs/dbraw/zinc/80/38/07/568803807.db2.gz SXYBKFXHSFBENH-UHFFFAOYSA-N 0 0 445.566 3.967 40 30 IHEBRN C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O ZINC000019015382 568853021 /nfs/dbraw/zinc/85/30/21/568853021.db2.gz CLVYGGSZICRAOT-ISKFKSNPSA-N 0 0 436.527 3.687 40 30 IHEBRN C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CN(Cc2ccccn2)CCO1 ZINC000019016019 568853167 /nfs/dbraw/zinc/85/31/67/568853167.db2.gz DFCSDZQNVNOOJT-RUZDIDTESA-N 0 0 433.577 3.926 40 30 IHEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)[C@@H]2CCCO2)C1 ZINC000019212506 568853505 /nfs/dbraw/zinc/85/35/05/568853505.db2.gz OIYIQPASJXLOMH-IGKIAQTJSA-N 0 0 432.564 3.904 40 30 IHEBRN C=CCN1CCN(C(=O)c2nccn2C)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O ZINC000019291154 568853550 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ZVWAHGYHWVNZLT-UHFFFAOYSA-N 0 0 431.543 3.547 40 30 IHEBRN CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccccc2C#N)c(OC)c1 ZINC000107925912 569262407 /nfs/dbraw/zinc/26/24/07/569262407.db2.gz YUXNXTUDGTUJSN-FOKLQQMPSA-N 0 0 447.358 3.726 40 30 IHEBRN CCN1C(=O)C(=Cc2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)NC1=S ZINC000409008455 569286802 /nfs/dbraw/zinc/28/68/02/569286802.db2.gz YYDGRZOOTCXHOW-MFOYZWKCSA-N 0 0 427.913 3.877 40 30 IHEBRN CC(=O)c1sc(NC(=O)CSc2nnc(COc3ccccc3)o2)c(C#N)c1C ZINC000409386617 569287522 /nfs/dbraw/zinc/28/75/22/569287522.db2.gz VUFCWNZDSGBEFE-UHFFFAOYSA-N 0 0 428.495 3.824 40 30 IHEBRN CC(=O)c1sc(NC(=O)CSc2n[nH]c(COc3ccccc3F)n2)c(C#N)c1C ZINC000409385385 569287664 /nfs/dbraw/zinc/28/76/64/569287664.db2.gz KJERGVAVHYDSGV-UHFFFAOYSA-N 0 0 445.501 3.698 40 30 IHEBRN CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1cccc(Cl)c1 ZINC000252516448 569288348 /nfs/dbraw/zinc/28/83/48/569288348.db2.gz SOOOTMFQUHOIDG-DBXWQHBBSA-N 0 0 435.929 3.742 40 30 IHEBRN 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ZINC000035993556 519049965 /nfs/dbraw/zinc/04/99/65/519049965.db2.gz UXDSFGVYXADNHH-WAOWUJCRSA-N 0 0 434.414 3.664 40 30 IHEBRN C=CCOc1nc(SCC=C)nc2c1[C@H](c1ccccc1)C(C(=O)OCC)=C(N)O2 ZINC000067257837 519074108 /nfs/dbraw/zinc/07/41/08/519074108.db2.gz JMESPMNATCXIOT-OAHLLOKOSA-N 0 0 425.510 3.577 40 30 IHEBRN C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cc(C)cc(C)c2)S(C)(=O)=O)s1 ZINC000223795179 519088529 /nfs/dbraw/zinc/08/85/29/519088529.db2.gz WDFUPEDOIOOQJH-OAHLLOKOSA-N 0 0 440.616 3.616 40 30 IHEBRN C=CCc1cc(C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4ncnc4N3)CC2)ccc1OC ZINC000072395674 519127492 /nfs/dbraw/zinc/12/74/92/519127492.db2.gz MYZNAWCVJVXDLP-ZWKOTPCHSA-N 0 0 431.487 3.558 40 30 IHEBRN C=CCc1cc2c(cc(OC)c1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000004962576 519134201 /nfs/dbraw/zinc/13/42/01/519134201.db2.gz KBXKWFPUHIAWRB-LJQANCHMSA-N 0 0 439.508 3.600 40 30 IHEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(F)c1 ZINC000000816216 520499840 /nfs/dbraw/zinc/49/98/40/520499840.db2.gz KJGLYLYLQUUUHQ-AJPKGMEUSA-N 0 0 435.879 3.655 40 30 IHEBRN CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000013424104 521523546 /nfs/dbraw/zinc/52/35/46/521523546.db2.gz USKZKGWZJMUHNZ-PJXFJRINSA-N 0 0 429.473 3.593 40 30 IHEBRN CN=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000013370877 523668195 /nfs/dbraw/zinc/66/81/95/523668195.db2.gz BETINAJYWVEFSW-HNNXBMFYSA-N 0 0 436.306 3.860 40 30 IHEBRN CCn1ncc(-c2cc(C(F)F)nc(N=NCc3ccn(CC(F)(F)F)n3)n2)c1C ZINC000252485742 523688012 /nfs/dbraw/zinc/68/80/12/523688012.db2.gz HCOSKRQGHQODFT-HCGXMYGOSA-N 0 0 428.369 3.811 40 30 IHEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C(C)C)cc2)cc1 ZINC000032503517 524243523 /nfs/dbraw/zinc/24/35/23/524243523.db2.gz HUZQKMHKCTVMSD-DGACYOFESA-N 0 0 442.606 3.963 40 30 IHEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2C)cc1 ZINC000032503850 524244162 /nfs/dbraw/zinc/24/41/62/524244162.db2.gz CJYATLSOPLIWPT-FZVFMAQTSA-N 0 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C[C@H]1OC[C@@H]2O[C@@H](C)O[C@@H](C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)[C@@H]2O1 ZINC000005664952 556062327 /nfs/dbraw/zinc/06/23/27/556062327.db2.gz NUIBXLWXNAKBGU-BUVSUBDGSA-N 0 0 446.540 3.811 40 30 IHEBRN COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)ccc1O ZINC000408702473 556106539 /nfs/dbraw/zinc/10/65/39/556106539.db2.gz DTPGFDWDADAZBX-LJQANCHMSA-N 0 0 431.510 3.856 40 30 IHEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)OC)c(OC)c3)S2)cc1 ZINC000408752254 556235809 /nfs/dbraw/zinc/23/58/09/556235809.db2.gz HCPYWTCEKSNZTR-UNOMPAQXSA-N 0 0 426.494 3.701 40 30 IHEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(C)C)c1 ZINC000032507972 556539759 /nfs/dbraw/zinc/53/97/59/556539759.db2.gz XYKCPPUWHCKSGQ-QPBJCBRQSA-N 0 0 442.606 3.963 40 30 IHEBRN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032639450 556543847 /nfs/dbraw/zinc/54/38/47/556543847.db2.gz PSJMAIPHQSPGFX-ODLVHFPJSA-N 0 0 440.896 3.616 40 30 IHEBRN 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/nfs/dbraw/zinc/91/89/52/556918952.db2.gz MBQWPLSYJRQWRC-WYMPLXKRSA-N 0 0 435.440 3.770 40 30 IHEBRN C#CCN1C(=O)S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C1=O ZINC000409054444 556938132 /nfs/dbraw/zinc/93/81/32/556938132.db2.gz GEMKQBRVHLFAQY-RMKNXTFCSA-N 0 0 447.104 3.595 40 30 IHEBRN C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1 ZINC000409062043 556939633 /nfs/dbraw/zinc/93/96/33/556939633.db2.gz MIEYLZOACPGQCE-QNGOZBTKSA-N 0 0 436.533 3.961 40 30 IHEBRN C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000409065126 556941336 /nfs/dbraw/zinc/94/13/36/556941336.db2.gz GJJBGFFIWUHHQQ-UHFFFAOYSA-N 0 0 442.924 3.570 40 30 IHEBRN C#CCOc1c(Br)cc(C=NN2C(=S)N=NC2c2ccccc2)cc1OC ZINC000409061093 556943001 /nfs/dbraw/zinc/94/30/01/556943001.db2.gz VBKGDWCYWONPJG-CIAFOILYSA-N 0 0 443.326 3.899 40 30 IHEBRN C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OCC)c1OS(=O)(=O)c1ccccc1 ZINC000409087698 556950895 /nfs/dbraw/zinc/95/08/95/556950895.db2.gz ZISXAUKUKANCBR-UYRXBGFRSA-N 0 0 427.478 3.898 40 30 IHEBRN COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)ccc1OCC#N ZINC000409125427 556964926 /nfs/dbraw/zinc/96/49/26/556964926.db2.gz AFXJAALKPGBMKY-BOPFTXTBSA-N 0 0 427.869 3.651 40 30 IHEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2C#N)cc1 ZINC000409127460 556965860 /nfs/dbraw/zinc/96/58/60/556965860.db2.gz CSXRCHNMQRGSLK-NRFANRHFSA-N 0 0 430.460 3.601 40 30 IHEBRN C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409196314 556994471 /nfs/dbraw/zinc/99/44/71/556994471.db2.gz YWOCZWCIOLOWJB-XDHOZWIPSA-N 0 0 437.452 3.824 40 30 IHEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c([N+](=O)[O-])c1 ZINC000409282426 557047859 /nfs/dbraw/zinc/04/78/59/557047859.db2.gz ONGIYQMIUNUPRG-UHFFFAOYSA-N 0 0 431.246 3.520 40 30 IHEBRN CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)c(Cl)c1O ZINC000409343011 557070641 /nfs/dbraw/zinc/07/06/41/557070641.db2.gz HEMIEWMVNITQJB-UHFFFAOYSA-N 0 0 438.665 3.505 40 30 IHEBRN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 ZINC000409339231 557074356 /nfs/dbraw/zinc/07/43/56/557074356.db2.gz FXZIOZYDLRYHPT-GOSISDBHSA-N 0 0 449.580 3.672 40 30 IHEBRN COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1OCc1ccccc1F ZINC000409346301 557074980 /nfs/dbraw/zinc/07/49/80/557074980.db2.gz JVNLBAFUIOPCOA-UHFFFAOYSA-N 0 0 449.438 3.720 40 30 IHEBRN Cc1ccc(COc2ccc([N+](=O)[O-])cc2C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1 ZINC000409350072 557078168 /nfs/dbraw/zinc/07/81/68/557078168.db2.gz SLOIEYGCWLRJSP-UHFFFAOYSA-N 0 0 430.420 3.780 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000409350602 557078523 /nfs/dbraw/zinc/07/85/23/557078523.db2.gz YDCSEKFJMURVAB-QGZVFWFLSA-N 0 0 435.553 3.994 40 30 IHEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccc2c(c1)OCO2 ZINC000409354134 557080878 /nfs/dbraw/zinc/08/08/78/557080878.db2.gz YWAFRMIIFSLLPS-UHFFFAOYSA-N 0 0 449.850 3.945 40 30 IHEBRN COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000409364003 557083459 /nfs/dbraw/zinc/08/34/59/557083459.db2.gz KPYXTPDXRKGKOO-UHFFFAOYSA-N 0 0 449.438 3.720 40 30 IHEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000409408469 557107809 /nfs/dbraw/zinc/10/78/09/557107809.db2.gz CZBHXTMKPZHYPW-UHFFFAOYSA-N 0 0 449.532 3.964 40 30 IHEBRN C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)s1 ZINC000223089344 557154158 /nfs/dbraw/zinc/15/41/58/557154158.db2.gz MZOQNXPGDMDYRN-OAHLLOKOSA-N 0 0 440.616 3.616 40 30 IHEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC ZINC000106756626 557160741 /nfs/dbraw/zinc/16/07/41/557160741.db2.gz OAKVTNIXVHTIIF-RGEXLXHISA-N 0 0 430.526 3.699 40 30 IHEBRN C=CCn1nnnc1NCc1cc(Br)c(OCc2ccccc2F)c(OC)c1 ZINC000022110927 557179049 /nfs/dbraw/zinc/17/90/49/557179049.db2.gz ODNFFISZTNWXSP-UHFFFAOYSA-N 0 0 448.296 3.960 40 30 IHEBRN CCOc1ccc(NC(=O)COC(=O)CO/N=C2\c3ccccc3[C@@H]3C=CC=C[C@H]23)cc1 ZINC000097995871 557188313 /nfs/dbraw/zinc/18/83/13/557188313.db2.gz FDLKESGTDGEYTL-HIVCNONQSA-N 0 0 432.476 3.827 40 30 IHEBRN C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccc(F)cc1)c1ccccc1F ZINC000012874181 557260609 /nfs/dbraw/zinc/26/06/09/557260609.db2.gz NQCFQOYUKYVXCQ-LJQANCHMSA-N 0 0 428.464 3.502 40 30 IHEBRN Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000100558303 557264584 /nfs/dbraw/zinc/26/45/84/557264584.db2.gz ZSMJMWVWOVVAPT-FXAWDEMLSA-N 0 0 429.505 3.767 40 30 IHEBRN Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000100558288 557264595 /nfs/dbraw/zinc/26/45/95/557264595.db2.gz ZSMJMWVWOVVAPT-XLIONFOSSA-N 0 0 429.505 3.767 40 30 IHEBRN CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100973570 557280278 /nfs/dbraw/zinc/28/02/78/557280278.db2.gz NHEZQROIPCOIJZ-QLJNEMMGSA-N 0 0 431.495 3.584 40 30 IHEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000101303041 557286549 /nfs/dbraw/zinc/28/65/49/557286549.db2.gz BHCQQVDKQAPDFH-UGJKGHESSA-N 0 0 441.018 3.907 40 30 IHEBRN Cc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C ZINC000101310722 557288642 /nfs/dbraw/zinc/28/86/42/557288642.db2.gz PCYNRYAJWOURHH-SFEJASTKSA-N 0 0 428.579 3.538 40 30 IHEBRN Cc1ccc(C)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101312991 557289498 /nfs/dbraw/zinc/28/94/98/557289498.db2.gz FUZIEIXDMPXEOZ-SFEJASTKSA-N 0 0 428.579 3.538 40 30 IHEBRN Cc1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000101318178 557290949 /nfs/dbraw/zinc/29/09/49/557290949.db2.gz PRPJQCBLXLPMPG-FZVFMAQTSA-N 0 0 448.997 3.801 40 30 IHEBRN CCOC(=O)c1ccc(/N=C2\S/C(=C\C(=O)OC)C(=O)N2Cc2ccc(C)cc2)cc1 ZINC000101661707 557294730 /nfs/dbraw/zinc/29/47/30/557294730.db2.gz XWVXPXQCSQCKAG-CRPWPPNLSA-N 0 0 438.505 3.992 40 30 IHEBRN CCC(CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104251649 557323317 /nfs/dbraw/zinc/32/33/17/557323317.db2.gz AUHPJQIBIFQCID-BEQMOXJMSA-N 0 0 446.336 3.595 40 30 IHEBRN 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C=CCN(Cc1ccc(C(=O)N[C@@H](C)CCC)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224484882 556629880 /nfs/dbraw/zinc/62/98/80/556629880.db2.gz MBUIDNXJRQHPID-SFHVURJKSA-N 0 0 430.570 3.991 40 30 IHEBRN C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000224945094 556668115 /nfs/dbraw/zinc/66/81/15/556668115.db2.gz OTBMUWYJQNWQLC-UHFFFAOYSA-N 0 0 430.309 3.927 40 30 IHEBRN C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2cc(F)ccc2Cl)cc1 ZINC000225923538 556682945 /nfs/dbraw/zinc/68/29/45/556682945.db2.gz OPZKYBGMRROFBW-UHFFFAOYSA-N 0 0 440.924 3.881 40 30 IHEBRN O=S(=O)(/N=C1\C=C/C(=N/S(=O)(=O)c2ccccc2)c2ccccc21)c1ccccc1 ZINC000018208124 556686942 /nfs/dbraw/zinc/68/69/42/556686942.db2.gz DMYWAKAZWKYTMZ-MMUCEYJRSA-N 0 0 436.514 3.612 40 30 IHEBRN COc1ccc2c(c1)OC1(CCN(CC(=O)Nc3nnc(C(C)C)s3)CC1)CC2=O ZINC000019454523 556764912 /nfs/dbraw/zinc/76/49/12/556764912.db2.gz LXSSCNAYYHZTDP-UHFFFAOYSA-N 0 0 430.530 3.758 40 30 IHEBRN CCCCCCCCCn1c(N=NC(C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000008387282 556841173 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COc1cccc(CN=Nc2ccc([N+](=O)[O-])cn2)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000408887334 556879270 /nfs/dbraw/zinc/87/92/70/556879270.db2.gz PTAYHKSXFFOADW-WSDLNYQXSA-N 0 0 442.453 3.521 40 30 IHEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(Br)c3)c2C)C(=O)NC1=S ZINC000408903588 556886095 /nfs/dbraw/zinc/88/60/95/556886095.db2.gz TXIWYKOUQQLZJC-LICLKQGHSA-N 0 0 444.354 3.669 40 30 IHEBRN C/N=C1/S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C(=O)N1C ZINC000408930067 556894066 /nfs/dbraw/zinc/89/40/66/556894066.db2.gz RQSZGODCBVUPJE-FOKRSCQRSA-N 0 0 425.510 3.553 40 30 IHEBRN CC1=NOC(=O)/C1=C/c1cc(Br)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000408936597 556895913 /nfs/dbraw/zinc/89/59/13/556895913.db2.gz GWYBIORTHXECHK-MHWRWJLKSA-N 0 0 436.283 3.841 40 30 IHEBRN COC(=O)COc1ccc(C=C2C(=O)C(C(=O)OC)=C(C)N2c2ccc(Cl)cc2)cc1 ZINC000408989179 556912163 /nfs/dbraw/zinc/91/21/63/556912163.db2.gz SJOVSEYLXILDJK-XDHOZWIPSA-N 0 0 441.867 3.769 40 30 IHEBRN Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)S2)c(C)c1 ZINC000409007545 556916498 /nfs/dbraw/zinc/91/64/98/556916498.db2.gz OYPNQTXWRUHYGE-DEDYPNTBSA-N 0 0 438.509 3.940 40 30 IHEBRN C#CCOc1cc(Br)c(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000409020679 556922074 /nfs/dbraw/zinc/92/20/74/556922074.db2.gz RZTKBQVIVDZAGH-MHWRWJLKSA-N 0 0 427.254 3.567 40 30 IHEBRN C=CCOc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1Br ZINC000409068390 556942582 /nfs/dbraw/zinc/94/25/82/556942582.db2.gz RDCNYVPMCCLFFF-GMROUXNLSA-N 0 0 426.288 3.612 40 30 IHEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Cl)c(OC)cc2OC)S1 ZINC000409087187 556950658 /nfs/dbraw/zinc/95/06/58/556950658.db2.gz BAZWBRQPJDQZAH-DHDCSXOGSA-N 0 0 439.917 3.705 40 30 IHEBRN COC(=O)COc1ccc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC ZINC000409095704 556953133 /nfs/dbraw/zinc/95/31/33/556953133.db2.gz IFZUJXINWBQXTI-LSFURLLWSA-N 0 0 427.335 3.620 40 30 IHEBRN CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCOCC4)c(F)c3)S2)cc1 ZINC000409132341 556963614 /nfs/dbraw/zinc/96/36/14/556963614.db2.gz 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CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)ccc1OCC(N)=O ZINC000409297361 557054608 /nfs/dbraw/zinc/05/46/08/557054608.db2.gz KXXUTOLEVHUZGU-UHFFFAOYSA-N 0 0 448.523 3.589 40 30 IHEBRN CCOc1cc2c(cc1C=Nn1c(CC)nc3ccc(Br)cc3c1=O)OCO2 ZINC000409301216 557055741 /nfs/dbraw/zinc/05/57/41/557055741.db2.gz BTXROZFWXUYFIU-UHFFFAOYSA-N 0 0 444.285 3.731 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000409343543 557070819 /nfs/dbraw/zinc/07/08/19/557070819.db2.gz HQQJXNOEZVAWBO-KRWDZBQOSA-N 0 0 435.553 3.994 40 30 IHEBRN C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)OCC)c(OC)c2)SC1=S ZINC000409346874 557075278 /nfs/dbraw/zinc/07/52/78/557075278.db2.gz OTEKOOBXAJJPNV-NTEUORMPSA-N 0 0 427.931 3.678 40 30 IHEBRN CC[C@@H](C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)cc1OC ZINC000409354703 557081152 /nfs/dbraw/zinc/08/11/52/557081152.db2.gz BJBUYWFMYNGTST-GFCCVEGCSA-N 0 0 446.301 3.933 40 30 IHEBRN COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1OCc1ccccc1 ZINC000409356900 557084536 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3.541 40 30 IHEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(O)cc2)c1 ZINC000008022844 557168799 /nfs/dbraw/zinc/16/87/99/557168799.db2.gz OTMXHQFQLNOBAB-NRFANRHFSA-N 0 0 425.481 3.794 40 30 IHEBRN C=CCN(Cc1ccc(C(=O)N2CCC[C@H](C)C2)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000260561511 557264409 /nfs/dbraw/zinc/26/44/09/557264409.db2.gz IKZGWLOBPQMJHB-IBGZPJMESA-N 0 0 442.581 3.944 40 30 IHEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000101303036 557286595 /nfs/dbraw/zinc/28/65/95/557286595.db2.gz BHCQQVDKQAPDFH-QNWGQDPCSA-N 0 0 441.018 3.907 40 30 IHEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000101304092 557286923 /nfs/dbraw/zinc/28/69/23/557286923.db2.gz ULISNTHYJUAYMO-LNQCCUSDSA-N 0 0 441.018 3.907 40 30 IHEBRN Cc1ccc(C)c(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101312975 557289486 /nfs/dbraw/zinc/28/94/86/557289486.db2.gz VZMVXJBTMZHNGI-YMYHBSLRSA-N 0 0 448.997 3.801 40 30 IHEBRN Cc1cc2nc(C/C(=N/O)c3ccncc3)c(C/C(=N/O)c3ccncc3)nc2cc1C ZINC000104241356 557323328 /nfs/dbraw/zinc/32/33/28/557323328.db2.gz KDQHIKAXLQVUFZ-NAZWXXJZSA-N 0 0 426.480 3.879 40 30 IHEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104262512 557323640 /nfs/dbraw/zinc/32/36/40/557323640.db2.gz XCSLKVHFIVYYTR-BUOZRGFLSA-N 0 0 446.336 3.595 40 30 IHEBRN C=CCNC(=O)c1ccccc1NC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1 ZINC000224253314 557423228 /nfs/dbraw/zinc/42/32/28/557423228.db2.gz OREGKVBTPIKXCM-UHFFFAOYSA-N 0 0 449.532 3.680 40 30 IHEBRN COC(=O)CSc1nc2n(n1)[C@H](c1ccc(SC)cc1)C1C(=O)C[C@@H](C)CC1=N2 ZINC000014165141 557425315 /nfs/dbraw/zinc/42/53/15/557425315.db2.gz KCGDAALMEJVRFC-BBATYDOGSA-N 0 0 430.555 3.533 40 30 IHEBRN COC(=O)CSc1nc2n(n1)[C@H](c1ccc(SC)cc1)C1C(=O)C[C@H](C)CC1=N2 ZINC000014165147 557425374 /nfs/dbraw/zinc/42/53/74/557425374.db2.gz KCGDAALMEJVRFC-ADLMAVQZSA-N 0 0 430.555 3.533 40 30 IHEBRN Cc1cc(C)nc(NC(=NC(=O)c2ccccc2N)NCCc2c[nH]c3ccc(F)cc23)n1 ZINC000014730278 557452463 /nfs/dbraw/zinc/45/24/63/557452463.db2.gz SUUGQCKUCOXWOD-UHFFFAOYSA-N 0 0 445.502 3.737 40 30 IHEBRN CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1F ZINC000059535707 557827467 /nfs/dbraw/zinc/82/74/67/557827467.db2.gz HQUVEYPEZPUPJH-ZVBGSRNCSA-N 0 0 426.311 3.733 40 30 IHEBRN Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)c(C)c2)cc1 ZINC000222763056 568659822 /nfs/dbraw/zinc/65/98/22/568659822.db2.gz BQWZTWKZRWNDQZ-UHFFFAOYSA-N 0 0 435.505 3.993 40 30 IHEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218224098 568740875 /nfs/dbraw/zinc/74/08/75/568740875.db2.gz BVQFFRJVCHXGGN-CMKODMSKSA-N 0 0 448.338 3.770 40 30 IHEBRN N#CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O ZINC000002479240 568788662 /nfs/dbraw/zinc/78/86/62/568788662.db2.gz OVJAGUQCCDMYLM-UHFFFAOYSA-N 0 0 444.468 3.623 40 30 IHEBRN C=CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccc(OC)cc2OC)=C(C)Nc2ncnn21 ZINC000006461720 568806466 /nfs/dbraw/zinc/80/64/66/568806466.db2.gz LLUMLFWTXNPLCC-JOCHJYFZSA-N 0 0 447.495 3.788 40 30 IHEBRN C=CCn1cc(C[NH+]2CCC(C[C@@H]3CC(c4ccc(C)cc4)=NO3)(C(=O)[O-])CC2)c(C)n1 ZINC000019208835 568853538 /nfs/dbraw/zinc/85/35/38/568853538.db2.gz BMDMHTXGYINKJO-QFIPXVFZSA-N 0 0 436.556 3.936 40 30 IHEBRN C=CCN1CCN(C(=O)c2c[nH]nc2C)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000019582411 568854442 /nfs/dbraw/zinc/85/44/42/568854442.db2.gz UGYIQXKXSOJEPU-QHCPKHFHSA-N 0 0 428.536 3.714 40 30 IHEBRN C=CCN(c1ccc(C(=O)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)cc1)S(C)(=O)=O ZINC000218391766 568883783 /nfs/dbraw/zinc/88/37/83/568883783.db2.gz YWIPOWCOIMQBKL-FQEVSTJZSA-N 0 0 428.554 3.979 40 30 IHEBRN C=CCN(c1ccc(C(=O)N[C@@H]2CC(C)(C)Oc3cc(OC)ccc32)cc1)S(C)(=O)=O ZINC000218392214 568883981 /nfs/dbraw/zinc/88/39/81/568883981.db2.gz FUBBBYPOOGNTFO-HXUWFJFHSA-N 0 0 444.553 3.679 40 30 IHEBRN Cc1c(/N=C/c2ccc(OC(=O)c3ccc([N+](=O)[O-])o3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000102945281 568900294 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C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccccc1C ZINC000013507874 518732210 /nfs/dbraw/zinc/73/22/10/518732210.db2.gz CVGQYQFCMGKQLN-QHCPKHFHSA-N 0 0 437.540 3.523 40 30 IHEBRN C=CCN(c1ccc(C(=O)Nc2ccc(C(=O)OCC)cc2Cl)cc1)S(C)(=O)=O ZINC000020485390 518806829 /nfs/dbraw/zinc/80/68/29/518806829.db2.gz LLZNLWCFJWMGMV-UHFFFAOYSA-N 0 0 436.917 3.721 40 30 IHEBRN C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)C(C)(C)C)CCO1 ZINC000072389273 518921754 /nfs/dbraw/zinc/92/17/54/518921754.db2.gz OHWJOQKKGUYCQL-XMMPIXPASA-N 0 0 426.582 3.904 40 30 IHEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)c2cccnc2)C1 ZINC000019015820 518923115 /nfs/dbraw/zinc/92/31/15/518923115.db2.gz LQZUDJDQRRLAFQ-HHHXNRCGSA-N 0 0 440.547 3.911 40 30 IHEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2cnccn2)C1 ZINC000019015932 518931421 /nfs/dbraw/zinc/93/14/21/518931421.db2.gz FAIUJOBCMLVPGY-SANMLTNESA-N 0 0 444.510 3.660 40 30 IHEBRN C=CCn1cc(C[NH+]2CCC(C[C@@H]3CC(c4ccccc4F)=NO3)(C(=O)[O-])CC2)c(C)n1 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CJYATLSOPLIWPT-RRQHQGNBSA-N 0 0 448.997 3.801 40 30 IHEBRN COc1ccc(NC(=S)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1 ZINC000035311301 524666013 /nfs/dbraw/zinc/66/60/13/524666013.db2.gz LLGSIZQGCCFMFH-UHFFFAOYSA-N 0 0 435.509 3.632 40 30 IHEBRN COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c(OC)c1 ZINC000013049979 525216376 /nfs/dbraw/zinc/21/63/76/525216376.db2.gz NNMYVNOKKPKWFA-LFVRLGFBSA-N 0 0 433.508 3.951 40 30 IHEBRN COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC ZINC000018067372 525384689 /nfs/dbraw/zinc/38/46/89/525384689.db2.gz WBTMVYVPHFGVDI-FATZIPQQSA-N 0 0 433.508 3.951 40 30 IHEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000101299159 526400847 /nfs/dbraw/zinc/40/08/47/526400847.db2.gz MLNOHFUJJCCFKY-OOADYSHXSA-N 0 0 426.991 3.912 40 30 IHEBRN COc1ccc([C@H](C#N)C(=O)CCC(=O)[C@@H](C#N)c2ccc(OC)c(OC)c2)cc1OC ZINC000001613819 555706031 /nfs/dbraw/zinc/70/60/31/555706031.db2.gz MMEZAUODSMZLKE-ROUUACIJSA-N 0 0 436.464 3.554 40 30 IHEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 ZINC000408612427 555977721 /nfs/dbraw/zinc/97/77/21/555977721.db2.gz VGDRNXWFTCLTNB-UHFFFAOYSA-N 0 0 429.325 3.963 40 30 IHEBRN CCCCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000254442034 556338651 /nfs/dbraw/zinc/33/86/51/556338651.db2.gz FZCHYNWYXKICIO-BVPBTGHSSA-N 0 0 446.584 3.523 40 30 investigational IHEBRN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccccc3O)nc(N3CCCCC3)n2)cc1 ZINC000014920585 556458597 /nfs/dbraw/zinc/45/85/97/556458597.db2.gz XNYVYBDKCWOTRH-HMAPJEAMSA-N 0 0 434.460 3.665 40 30 IHEBRN Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)c(C)c1 ZINC000015030041 556489141 /nfs/dbraw/zinc/48/91/41/556489141.db2.gz SIUNYEBKJRMLNS-UHFFFAOYSA-N 0 0 425.554 3.717 40 30 IHEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1C ZINC000032508480 556540092 /nfs/dbraw/zinc/54/00/92/556540092.db2.gz PKKGOHXQSNKSMX-NJOYMBDGSA-N 0 0 437.631 3.633 40 30 IHEBRN C=CCOc1ccc(NC(=O)[C@@]2(C)CCCN(c3ccc(OC)cc3)S2(=O)=O)cc1 ZINC000225951928 556683163 /nfs/dbraw/zinc/68/31/63/556683163.db2.gz CZFLDFZNXGPIAZ-JOCHJYFZSA-N 0 0 430.526 3.587 40 30 IHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc(O)c1 ZINC000170264007 556691754 /nfs/dbraw/zinc/69/17/54/556691754.db2.gz MWCZALJJSUWLIN-FQEVSTJZSA-N 0 0 440.452 3.694 40 30 IHEBRN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1 ZINC000006406269 556834159 /nfs/dbraw/zinc/83/41/59/556834159.db2.gz TUINWTOBLHQODV-AVRDEDQJSA-N 0 0 437.492 3.770 40 30 IHEBRN C=CCN1C(=O)/C(=C/c2c(C)n(-c3ccccc3)c(C)c2Br)C(=O)NC1=S ZINC000408901992 556883141 /nfs/dbraw/zinc/88/31/41/556883141.db2.gz JQASMTJGJRXAQC-LFIBNONCSA-N 0 0 444.354 3.669 40 30 IHEBRN CC/N=C1/S/C(=C/c2cc(Cl)cc(I)c2O)C(=O)N1CC ZINC000408928686 556893393 /nfs/dbraw/zinc/89/33/93/556893393.db2.gz DIISGDVUSFAJTJ-DRJRLXOOSA-N 0 0 436.702 3.962 40 30 IHEBRN C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1OC 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3.563 40 30 IHEBRN CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2cc(Br)ccc2nc1CC ZINC000409302330 557055721 /nfs/dbraw/zinc/05/57/21/557055721.db2.gz DGUOLXBFIVTXDJ-UHFFFAOYSA-N 0 0 445.273 3.911 40 30 IHEBRN C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1 ZINC000409328859 557063211 /nfs/dbraw/zinc/06/32/11/557063211.db2.gz BQAAVKUTIMJMKD-KGENOOAVSA-N 0 0 434.517 3.873 40 30 IHEBRN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 ZINC000409340523 557068077 /nfs/dbraw/zinc/06/80/77/557068077.db2.gz YNKUSSQBGKGOCI-GOSISDBHSA-N 0 0 449.580 3.672 40 30 IHEBRN O=C(Cn1cc(C=NN2C(=O)CSC2=S)c2ccccc21)Nc1ccc(F)cc1 ZINC000409338581 557073759 /nfs/dbraw/zinc/07/37/59/557073759.db2.gz MMNDMNQHZAXGSG-LSFURLLWSA-N 0 0 426.498 3.613 40 30 IHEBRN C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1CC ZINC000409347472 557075662 /nfs/dbraw/zinc/07/56/62/557075662.db2.gz QDCLUXFTJSOMAT-UHFFFAOYSA-N 0 0 449.580 3.996 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000409350597 557078507 /nfs/dbraw/zinc/07/85/07/557078507.db2.gz YDCSEKFJMURVAB-KRWDZBQOSA-N 0 0 435.553 3.994 40 30 IHEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1F ZINC000409366452 557086912 /nfs/dbraw/zinc/08/69/12/557086912.db2.gz RYSFFHGFRDSMON-UHFFFAOYSA-N 0 0 434.383 3.611 40 30 IHEBRN CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000409372989 557089872 /nfs/dbraw/zinc/08/98/72/557089872.db2.gz OVGCYHHMKPGWDI-KEBDBYFISA-N 0 0 437.319 3.754 40 30 IHEBRN COC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1OC ZINC000409407097 557106984 /nfs/dbraw/zinc/10/69/84/557106984.db2.gz ZSNZJZBWLCBEDO-UHFFFAOYSA-N 0 0 443.459 3.506 40 30 IHEBRN CNc1nc(N=NCc2ccc3c(c2)OCO3)nc(Nc2cccc(C(F)(F)F)c2)n1 ZINC000006136081 557145679 /nfs/dbraw/zinc/14/56/79/557145679.db2.gz GLSIERASAIHFSD-PGGKNCGUSA-N 0 0 431.378 3.850 40 30 IHEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101303443 557286932 /nfs/dbraw/zinc/28/69/32/557286932.db2.gz JNGUMTRBZDJNEO-YMYHBSLRSA-N 0 0 448.997 3.883 40 30 IHEBRN Cc1cccc(C)c1N1C(=NC(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101309945 557288169 /nfs/dbraw/zinc/28/81/69/557288169.db2.gz HEGGHEMUIBXMGS-GGKZWNHUSA-N 0 0 448.997 3.801 40 30 IHEBRN CCCCOc1cccc(N2/C(=N\C(=O)C(CC)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101310560 557288410 /nfs/dbraw/zinc/28/84/10/557288410.db2.gz DZRMXUAJPIVELE-QZDOXPCSSA-N 0 0 438.615 3.903 40 30 IHEBRN Cc1ccc(C)c(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101312967 557289481 /nfs/dbraw/zinc/28/94/81/557289481.db2.gz FTHBKRDYEVDHQZ-SJYAKKJOSA-N 0 0 448.997 3.801 40 30 IHEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1 ZINC000033834366 557371091 /nfs/dbraw/zinc/37/10/91/557371091.db2.gz NAMNWSRSYWTPFU-JLBUNGTFSA-N 0 0 431.916 3.906 40 30 IHEBRN C=CCN1CCN(C(=O)c2ccccc2OC)[C@H](Cc2cccc(-c3ccncc3)c2)C1=O ZINC000072351708 557386570 /nfs/dbraw/zinc/38/65/70/557386570.db2.gz SWJDTWIHNZIAHG-XMMPIXPASA-N 0 0 441.531 3.839 40 30 IHEBRN COC(=O)CC(=O)[C@]12O[C@H]1C[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118936574 557408223 /nfs/dbraw/zinc/40/82/23/557408223.db2.gz SHZXWBIEVZGEHK-LJOFBHJESA-N 0 0 430.541 3.761 40 30 IHEBRN CC1([C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC6(CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32/C=N/O)OCCO6)OCCO1 ZINC000118918200 557493290 /nfs/dbraw/zinc/49/32/90/557493290.db2.gz OQYPQCQNRCWUEG-KFDAXWQRSA-N 0 0 449.588 3.562 40 30 IHEBRN C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@@H]3[C@H](OC(C)=O)C[C@]21C ZINC000245377189 560037023 /nfs/dbraw/zinc/03/70/23/560037023.db2.gz IRONMSIMOFXUGZ-FXSNZCSTSA-N 0 0 438.520 3.945 40 30 biogenic,in-vitro IHEBRN COc1ccccc1-n1c2nnc(SC[C@@H](C#N)CCC#N)n2c2ccccc2c1=O ZINC000015241209 568737379 /nfs/dbraw/zinc/73/73/79/568737379.db2.gz XDQYGMHLDJVQJT-OAHLLOKOSA-N 0 0 430.493 3.578 40 30 IHEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(NC(C)=O)cc1 ZINC000016789235 568830271 /nfs/dbraw/zinc/83/02/71/568830271.db2.gz MAGAEEVOWYZZNK-UHFFFAOYSA-N 0 0 437.525 3.732 40 30 IHEBRN C=C(CO)C[C@H](CC(=C)CCS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000016941343 568830387 /nfs/dbraw/zinc/83/03/87/568830387.db2.gz UXQBTNUFIITBHP-QFIPXVFZSA-N 0 0 434.579 3.578 40 30 IHEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2ccccn2)C1 ZINC000019015791 568853343 /nfs/dbraw/zinc/85/33/43/568853343.db2.gz CTJKYWPTSUYQIS-MHZLTWQESA-N 0 0 440.547 3.911 40 30 IHEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2ccn(C)n2)C1 ZINC000019290900 568853839 /nfs/dbraw/zinc/85/38/39/568853839.db2.gz XFWKSFULCSOYKU-MHZLTWQESA-N 0 0 442.563 3.854 40 30 IHEBRN C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O ZINC000019558276 568854778 /nfs/dbraw/zinc/85/47/78/568854778.db2.gz VJOZRJLJTJQAEQ-ZCYQVOJMSA-N 0 0 448.563 3.557 40 30 IHEBRN C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O ZINC000019558273 568854811 /nfs/dbraw/zinc/85/48/11/568854811.db2.gz VJOZRJLJTJQAEQ-NOZRDPDXSA-N 0 0 448.563 3.557 40 30 IHEBRN COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3ccc(OC)cc3)n2)cc1 ZINC000223695647 568876428 /nfs/dbraw/zinc/87/64/28/568876428.db2.gz SOMJRLJREITNSK-UHFFFAOYSA-N 0 0 436.493 3.597 40 30 IHEBRN C=CCN(c1ccc(C(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)cc1)S(C)(=O)=O ZINC000218391849 568883782 /nfs/dbraw/zinc/88/37/82/568883782.db2.gz OBBOXSWSAAZVMH-HXUWFJFHSA-N 0 0 428.554 3.979 40 30 IHEBRN C=CCN(c1ccc(C(=O)NCCCc2ccccc2OCCC)cc1)S(C)(=O)=O ZINC000218391108 568883975 /nfs/dbraw/zinc/88/39/75/568883975.db2.gz WSFMQSFNDYSPNA-UHFFFAOYSA-N 0 0 430.570 3.790 40 30 IHEBRN Cc1ccc(-n2c(=O)/c(=C/c3c(Cl)cccc3Cl)sc2=C(C#N)C#N)c(C)c1 ZINC000033660607 568896055 /nfs/dbraw/zinc/89/60/55/568896055.db2.gz IFAOVWNMDRBRBW-OCKHKDLRSA-N 0 0 426.328 3.849 40 30 IHEBRN C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)c2ccccn2)CC1 ZINC000257255872 568922160 /nfs/dbraw/zinc/92/21/60/568922160.db2.gz KJFUMNVENOOMAF-UHFFFAOYSA-N 0 0 440.547 3.911 40 30 IHEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1 ZINC000010363584 569223852 /nfs/dbraw/zinc/22/38/52/569223852.db2.gz NLPBHPNBEJPNSI-UHFFFAOYSA-N 0 0 449.532 3.964 40 30 IHEBRN CCNC(=S)N/N=C/c1ccccc1OCc1ccc(I)cc1 ZINC000034878283 569262022 /nfs/dbraw/zinc/26/20/22/569262022.db2.gz BJFVDHSPBKYOEA-RGVLZGJSSA-N 0 0 439.322 3.688 40 30 IHEBRN COC(=O)c1cc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)ccc1Cl ZINC000164513443 569262581 /nfs/dbraw/zinc/26/25/81/569262581.db2.gz IDRNAMBVMCDDSA-DHRITJCHSA-N 0 0 439.899 3.691 40 30 IHEBRN COC(=O)c1ccc(S(=O)(=O)NCCNc2nc3c(C)c(C)ccc3cc2C#N)cc1 ZINC000409415995 569287629 /nfs/dbraw/zinc/28/76/29/569287629.db2.gz HBZGYRFDJRMVNQ-UHFFFAOYSA-N 0 0 438.509 3.922 40 30 IHEBRN CCOc1ccc(/N=C2\SCCCN2C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1 ZINC000009590536 569297483 /nfs/dbraw/zinc/29/74/83/569297483.db2.gz YCDBLVNUBCTRCS-RWEWTDSWSA-N 0 0 438.553 3.848 40 30 IHEBRN CCCCn1cc(CN2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c(C)n1 ZINC000585294480 569583804 /nfs/dbraw/zinc/58/38/04/569583804.db2.gz RUYZAIFTQFLPMD-QHCPKHFHSA-N 0 0 430.560 4.519 40 30 IHEBRN CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1 ZINC000222869478 518771370 /nfs/dbraw/zinc/77/13/70/518771370.db2.gz JWQIDFSRSPNWOQ-UHFFFAOYSA-N 0 0 425.554 3.890 40 30 IHEBRN C=CCOC(=O)c1cccc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)c1 ZINC000096193515 518979132 /nfs/dbraw/zinc/97/91/32/518979132.db2.gz OWRRGAGHORSYGO-UHFFFAOYSA-N 0 0 434.452 3.944 40 30 IHEBRN CCCCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C ZINC000253617677 519916606 /nfs/dbraw/zinc/91/66/06/519916606.db2.gz FZCHYNWYXKICIO-KZMXWJMHSA-N 0 0 446.584 3.523 40 30 in-vitro IHEBRN COc1cc(C(=O)NCCNc2nc3c(C)c(C)ccc3cc2C#N)cc(OC)c1OC ZINC000012480798 522110727 /nfs/dbraw/zinc/11/07/27/522110727.db2.gz JZMXLMZVSMUUDA-UHFFFAOYSA-N 0 0 434.496 3.591 40 30 IHEBRN COc1cc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)ccc1O ZINC000013080569 522916087 /nfs/dbraw/zinc/91/60/87/522916087.db2.gz VHNIPJLMLBJSJQ-ZAMGYDSWSA-N 0 0 433.508 3.957 40 30 IHEBRN COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(SCCO)c([N+](=O)[O-])c3)S2)cc1 ZINC000032124856 523467314 /nfs/dbraw/zinc/46/73/14/523467314.db2.gz WSOBSBQSJJYTCG-GZTJUZNOSA-N 0 0 431.495 3.579 40 30 IHEBRN CN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1ccc(F)c(Cl)c1 ZINC000012416995 523726742 /nfs/dbraw/zinc/72/67/42/523726742.db2.gz HMFHAARPJVWTPI-OBAOGOGRSA-N 0 0 436.852 3.977 40 30 IHEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(O)cc2)cc1OC ZINC000006240101 523943020 /nfs/dbraw/zinc/94/30/20/523943020.db2.gz SURIGMURSWRLAQ-QFIPXVFZSA-N 0 0 449.459 3.823 40 30 IHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(F)cc1 ZINC000004766740 523943313 /nfs/dbraw/zinc/94/33/13/523943313.db2.gz ZBENHSAYFWWXHA-NQZBTDCJSA-N 0 0 441.499 3.925 40 30 IHEBRN CCc1cccc(CC)c1N1C(=NC(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316969 524067184 /nfs/dbraw/zinc/06/71/84/524067184.db2.gz SVEVPPHXKKRLAJ-DHDMKROQSA-N 0 0 442.606 3.656 40 30 IHEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101316956 524067319 /nfs/dbraw/zinc/06/73/19/524067319.db2.gz NIGPHYRLZOXEBW-HFXWAVGVSA-N 0 0 428.579 3.727 40 30 IHEBRN CNC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)cc2)/C(=N/c2cccc(Cl)c2)S1 ZINC000006878873 524110083 /nfs/dbraw/zinc/11/00/83/524110083.db2.gz CHGVDSSQRQLVJE-GOTYSUTNSA-N 0 0 431.945 3.659 40 30 IHEBRN Cc1ccc(NC(=O)N2CCCN(c3nc4cc5c(cc4cc3C#N)OCO5)CC2)cc1 ZINC000035292134 525125454 /nfs/dbraw/zinc/12/54/54/525125454.db2.gz QUJPHUWGNSEZIC-UHFFFAOYSA-N 0 0 429.480 3.888 40 30 IHEBRN COc1cccc(C=NNc2cn[nH]c(=O)c2Br)c1OCc1ccccc1F ZINC000012374260 525773315 /nfs/dbraw/zinc/77/33/15/525773315.db2.gz WLHJGURTDBPYPM-LSFURLLWSA-N 0 0 447.264 3.705 40 30 IHEBRN Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccc(F)cc4)CC3)o2)cc1 ZINC000036628635 525956994 /nfs/dbraw/zinc/95/69/94/525956994.db2.gz YXNZPVFIKJTCJC-IZZDOVSWSA-N 0 0 446.482 3.892 40 30 IHEBRN C[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000220431659 526134765 /nfs/dbraw/zinc/13/47/65/526134765.db2.gz GUCSNXQWWGVNRR-GFCCVEGCSA-N 0 0 426.325 3.853 40 30 IHEBRN N#Cc1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036629087 526786029 /nfs/dbraw/zinc/78/60/29/526786029.db2.gz VSFFPBAIQTZKDR-BQYQJAHWSA-N 0 0 447.426 3.726 40 30 IHEBRN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000032635335 527661163 /nfs/dbraw/zinc/66/11/63/527661163.db2.gz FHJPXKFRYHSWLX-SPVSLQEXSA-N 0 0 441.361 3.909 40 30 IHEBRN CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000004786953 556011865 /nfs/dbraw/zinc/01/18/65/556011865.db2.gz LNPSSBMPBPXQBP-RFVSGWPVSA-N 0 0 441.524 3.650 40 30 IHEBRN Brc1ccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)o1 ZINC000408724351 556152485 /nfs/dbraw/zinc/15/24/85/556152485.db2.gz CCMQUTNHHIMCQR-DEDYPNTBSA-N 0 0 434.342 3.654 40 30 IHEBRN O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1[N+](=O)[O-])C1(/C=N/O)c3ccccc3C2c2ccccc21 ZINC000408729136 556169923 /nfs/dbraw/zinc/16/99/23/556169923.db2.gz ATIJEHCJGPXXOT-KBUTWLPRSA-N 0 0 439.427 3.606 40 30 IHEBRN CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408731286 556186901 /nfs/dbraw/zinc/18/69/01/556186901.db2.gz LMJUMSIDOLILLM-OAQYLSRUSA-N 0 0 441.509 3.954 40 30 IHEBRN CCOc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])c(OC)cc3OC)S2)cc1 ZINC000408740339 556212012 /nfs/dbraw/zinc/21/20/12/556212012.db2.gz FPTGVWAVNFIZAA-ZDLGFXPLSA-N 0 0 429.454 3.902 40 30 IHEBRN C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000008833781 556225368 /nfs/dbraw/zinc/22/53/68/556225368.db2.gz BPSFOLYQTOQDBK-PKEPYMRNSA-N 0 0 441.578 3.908 40 30 IHEBRN CC(=O)c1ccc(N=C2SCCCN2C(=O)c2ccc(CS(C)(=O)=O)cc2)cc1 ZINC000008879352 556230301 /nfs/dbraw/zinc/23/03/01/556230301.db2.gz ZIWKLWWSXDUROA-DQRAZIAOSA-N 0 0 430.551 3.701 40 30 IHEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2cccc(Br)c2)nc1 ZINC000009417843 556288725 /nfs/dbraw/zinc/28/87/25/556288725.db2.gz JYEROAOTDYDHFM-DEDYPNTBSA-N 0 0 425.352 3.711 40 30 IHEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C(C)C)cc2)cc1 ZINC000032503513 556538672 /nfs/dbraw/zinc/53/86/72/556538672.db2.gz HUZQKMHKCTVMSD-KDAGDKNYSA-N 0 0 442.606 3.963 40 30 IHEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl)c1ccccc1 ZINC000032639210 556543845 /nfs/dbraw/zinc/54/38/45/556543845.db2.gz XKPICDOASFVRRL-WYTBLWCZSA-N 0 0 441.361 3.909 40 30 IHEBRN CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032639451 556543872 /nfs/dbraw/zinc/54/38/72/556543872.db2.gz PSJMAIPHQSPGFX-ZLLPPBQPSA-N 0 0 440.896 3.616 40 30 IHEBRN C=CCN(Cc1ccc(C(=O)NCCCOC(C)C)cc1)S(=O)(=O)c1ccccc1 ZINC000224472581 556628924 /nfs/dbraw/zinc/62/89/24/556628924.db2.gz YWUQVYKRAAEWCG-UHFFFAOYSA-N 0 0 430.570 3.608 40 30 IHEBRN C=CCN(Cc1ccc(C(=O)Nc2cccnc2)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224484318 556630477 /nfs/dbraw/zinc/63/04/77/556630477.db2.gz ZXPYLJWYVIQABY-UHFFFAOYSA-N 0 0 437.521 3.719 40 30 IHEBRN 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CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)c(Cl)c1 ZINC000226081202 557804766 /nfs/dbraw/zinc/80/47/66/557804766.db2.gz DOADDDYISVYTAE-UHFFFAOYSA-N 0 0 435.933 3.502 40 30 IHEBRN CCn1cc(-c2cc(C(F)(F)F)nc(N=NCc3ccn(CC(F)(F)F)n3)n2)c(C)n1 ZINC000252484309 568783883 /nfs/dbraw/zinc/78/38/83/568783883.db2.gz FUEFRBXBTAFLPG-HCBMXOAHSA-N 0 0 446.359 3.892 40 30 IHEBRN CCCCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000253617680 568784464 /nfs/dbraw/zinc/78/44/64/568784464.db2.gz FZCHYNWYXKICIO-MEZLVUJESA-N 0 0 446.584 3.523 40 30 in-vitro IHEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1 ZINC000220046530 568795359 /nfs/dbraw/zinc/79/53/59/568795359.db2.gz PPMPYGCBIOTOBI-UHFFFAOYSA-N 0 0 428.432 3.675 40 30 IHEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2CCCCO2)C1 ZINC000019015755 568853598 /nfs/dbraw/zinc/85/35/98/568853598.db2.gz IRPBGYCBPBJVMF-SHQCIBLASA-N 0 0 447.579 3.771 40 30 IHEBRN 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569250717 /nfs/dbraw/zinc/25/07/17/569250717.db2.gz YXRPXFHXPFXABE-APWZRJJASA-N 0 0 430.574 3.839 40 30 IHEBRN COc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C#N)cc1 ZINC000408603646 569286536 /nfs/dbraw/zinc/28/65/36/569286536.db2.gz GNVPYDOVICXCHO-UXBLZVDNSA-N 0 0 434.408 3.959 40 30 IHEBRN C=CCn1c2nnc(SCC(=O)N(C)Cc3ccc(C)cc3C)n2c2ccccc2c1=O ZINC000008711038 569290128 /nfs/dbraw/zinc/29/01/28/569290128.db2.gz QHYRCZSOAUIYKQ-UHFFFAOYSA-N 0 0 447.564 3.598 40 30 IHEBRN CCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000242437266 569304599 /nfs/dbraw/zinc/30/45/99/569304599.db2.gz BVQFFRJVCHXGGN-QWFCFKBJSA-N 0 0 448.338 3.770 40 30 IHEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OCC)cc1 ZINC000261363361 569315809 /nfs/dbraw/zinc/31/58/09/569315809.db2.gz GYMMDGDSVSXLJI-JOCHJYFZSA-O 0 0 435.529 3.727 40 30 IHEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccsc1 ZINC000019857889 569330773 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CCOC(=O)c1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)cc1 ZINC000001355058 556782094 /nfs/dbraw/zinc/78/20/94/556782094.db2.gz SZSOWCHENSGOIZ-UHFFFAOYSA-N 0 0 449.488 3.785 40 30 IHEBRN Cc1ccc(N(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)cc1 ZINC000008772993 556846212 /nfs/dbraw/zinc/84/62/12/556846212.db2.gz UMFMTTVGKZUSFV-LJQANCHMSA-N 0 0 436.533 3.572 40 30 IHEBRN COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCC(N)=O ZINC000408914781 556889844 /nfs/dbraw/zinc/88/98/44/556889844.db2.gz XQJPOFKFPILLOO-RVFNTIOESA-N 0 0 425.510 3.572 40 30 IHEBRN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc3c(c2)OCO3)C1=O ZINC000409005480 556915669 /nfs/dbraw/zinc/91/56/69/556915669.db2.gz FAGFTTLRNINPIR-WQRHYEAKSA-N 0 0 437.473 3.585 40 30 IHEBRN C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1 ZINC000409053142 556931298 /nfs/dbraw/zinc/93/12/98/556931298.db2.gz LFRCDGMGYQSREP-HKWRFOASSA-N 0 0 447.512 3.869 40 30 IHEBRN C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1cccc(Cl)c1 ZINC000409063568 556940615 /nfs/dbraw/zinc/94/06/15/556940615.db2.gz CMFOVVYZDBKPCT-UHFFFAOYSA-N 0 0 442.924 3.570 40 30 IHEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000409083412 556948140 /nfs/dbraw/zinc/94/81/40/556948140.db2.gz AJQLRYKOTICYFU-WYMPLXKRSA-N 0 0 439.403 3.601 40 30 IHEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(NC(=O)c2ccccc2)=NC1=O ZINC000409125005 556964742 /nfs/dbraw/zinc/96/47/42/556964742.db2.gz MAZMVBRAWDCVHN-ATVHPVEESA-N 0 0 441.306 3.861 40 30 IHEBRN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cn(CC(N)=O)c3ccccc23)C1=O ZINC000409147004 556973102 /nfs/dbraw/zinc/97/31/02/556973102.db2.gz UHGWWHLQWJKEJS-UNOMPAQXSA-N 0 0 447.516 3.670 40 30 IHEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCCCC)C2=O)cc1Cl ZINC000409210090 557004561 /nfs/dbraw/zinc/00/45/61/557004561.db2.gz KWJUJMJVVDZNSY-GDNBJRDFSA-N 0 0 441.336 3.958 40 30 IHEBRN C=CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CC(=O)NCCC)C1=O ZINC000409215220 557009891 /nfs/dbraw/zinc/00/98/91/557009891.db2.gz YXGYBFNHFXXTHX-GDNBJRDFSA-N 0 0 439.331 3.576 40 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C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1 ZINC000409349143 557077219 /nfs/dbraw/zinc/07/72/19/557077219.db2.gz URYTYMUPHBDHQO-UHFFFAOYSA-N 0 0 441.944 3.778 40 30 IHEBRN C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1C ZINC000409349421 557077517 /nfs/dbraw/zinc/07/75/17/557077517.db2.gz PSSJRIBBRQSLQG-UHFFFAOYSA-N 0 0 435.553 3.742 40 30 IHEBRN CC[C@H](C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)cc1OC ZINC000409354705 557081181 /nfs/dbraw/zinc/08/11/81/557081181.db2.gz BJBUYWFMYNGTST-LBPRGKRZSA-N 0 0 446.301 3.933 40 30 IHEBRN CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)c1OCC ZINC000409355335 557081452 /nfs/dbraw/zinc/08/14/52/557081452.db2.gz CVAMFJTWEOCADA-UHFFFAOYSA-N 0 0 432.274 3.544 40 30 IHEBRN COc1cc(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OC(C)C ZINC000409363318 557083028 /nfs/dbraw/zinc/08/30/28/557083028.db2.gz VWLIDLVDRVKGLP-UHFFFAOYSA-N 0 0 432.274 3.543 40 30 IHEBRN COCCN1C(=O)/C(=C/c2c(OC)cc(OC)cc2OC)S/C1=N/c1ccccc1 ZINC000100280157 557112451 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CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218666893 569459087 /nfs/dbraw/zinc/45/90/87/569459087.db2.gz SOOOTMFQUHOIDG-LQWHRVPQSA-N 0 0 435.929 3.742 40 30 IHEBRN Cc1c2c(cc3c1OCN(CCCN1CCOCC1)C3)C(=O)/C(=C/c1cccs1)O2 ZINC000032502163 569461919 /nfs/dbraw/zinc/46/19/19/569461919.db2.gz GTVZTWOCDFXPMH-MOSHPQCFSA-N 0 0 426.538 3.547 40 30 IHEBRN C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)/C(C)=C/C)[C@@H]21 ZINC000008878422 569481268 /nfs/dbraw/zinc/48/12/68/569481268.db2.gz SRYAYZOSNMNVNQ-DQSJLESMSA-N 0 0 442.508 3.540 40 30 biogenic IHEBRN N#Cc1ccc(Nc2cnc([C@@H]3CCCCN3Cc3cnn(C4CCCC4)c3)cn2)cn1 ZINC000585294875 569583122 /nfs/dbraw/zinc/58/31/22/569583122.db2.gz VSFKVTMRZINJNX-QHCPKHFHSA-N 0 0 428.544 4.526 40 30 IHEBRN COc1cc(I)c(-c2c(C#N)c(N)nc3c2CCCC3)cc1OC ZINC000408981538 569585135 /nfs/dbraw/zinc/58/51/35/569585135.db2.gz VRGBNMGXZXNENQ-UHFFFAOYSA-N 0 0 435.265 3.703 40 30 IHEBRN C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@@]32C)O[C@]12CC[C@H](C)CO2 ZINC000067913129 290718020 /nfs/dbraw/zinc/71/80/20/290718020.db2.gz LXLRCWVAWYFQIU-OAXOEMCISA-N 0 0 444.612 3.864 40 30 biogenic,in-vitro IHEBRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]23C)O[C@]12CC[C@H](C)CO2 ZINC000067913122 290718557 /nfs/dbraw/zinc/71/85/57/290718557.db2.gz LXLRCWVAWYFQIU-KXWCAZNHSA-N 0 0 444.612 3.864 40 30 biogenic,in-vitro IHEBRN C#CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(I)cc3)oc21 ZINC000073641728 518294388 /nfs/dbraw/zinc/29/43/88/518294388.db2.gz ZHHDTDDJTBAVJR-UHFFFAOYSA-N 0 0 448.172 3.798 40 30 IHEBRN C#CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(OC)c(Br)c3)oc21 ZINC000226237025 518295548 /nfs/dbraw/zinc/29/55/48/518295548.db2.gz CNLILPHFISSBSK-UHFFFAOYSA-N 0 0 431.198 3.964 40 30 IHEBRN C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2cccc(-c3cccc(OC)c3)c2)C1=O ZINC000072391017 518863805 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CCOc1ccc(NC2=C(OC)C(=O)C(Nc3ccc(OCC)cc3)=C(OC)C2=O)cc1 ZINC000001680321 521126405 /nfs/dbraw/zinc/12/64/05/521126405.db2.gz FLINSHJCHLGKDA-UHFFFAOYSA-N 0 0 438.480 3.876 40 30 IHEBRN CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000012320240 521265676 /nfs/dbraw/zinc/26/56/76/521265676.db2.gz LNPSSBMPBPXQBP-ZKYUUJBMSA-N 0 0 441.524 3.650 40 30 IHEBRN COCC/N=c1\scc(-c2ccccc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 ZINC000020787180 522832550 /nfs/dbraw/zinc/83/25/50/522832550.db2.gz HBWNTDMUVQGSQH-ZZZUBRDWSA-N 0 0 427.526 3.672 40 30 IHEBRN Cc1cccc(C)c1N1C(=NC(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101309940 524266713 /nfs/dbraw/zinc/26/67/13/524266713.db2.gz HEGGHEMUIBXMGS-SKKDUOPHSA-N 0 0 448.997 3.801 40 30 IHEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(C)C)c1 ZINC000032507973 524336879 /nfs/dbraw/zinc/33/68/79/524336879.db2.gz XYKCPPUWHCKSGQ-DGACYOFESA-N 0 0 442.606 3.963 40 30 IHEBRN 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40 30 IHEBRN CC(=O)Nc1cccc(NC(=O)CCSc2n[n-]c(N=[NH+]C=CCc3ccccc3)n2)c1 ZINC000020310194 557007353 /nfs/dbraw/zinc/00/73/53/557007353.db2.gz JABKCNZHKOZQDF-QJYQRYIGSA-N 0 0 449.540 3.995 40 30 IHEBRN CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCC(N)=O ZINC000409224548 557013410 /nfs/dbraw/zinc/01/34/10/557013410.db2.gz MKFDFUYVXRTBHJ-UHFFFAOYSA-N 0 0 445.899 3.731 40 30 IHEBRN C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1 ZINC000222806052 557046465 /nfs/dbraw/zinc/04/64/65/557046465.db2.gz IBJVBCHVLJEDLQ-INIZCTEOSA-N 0 0 430.932 3.619 40 30 IHEBRN CCOc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409303715 557056023 /nfs/dbraw/zinc/05/60/23/557056023.db2.gz HTDRWOKUSCAMKO-UHFFFAOYSA-N 0 0 446.301 3.766 40 30 IHEBRN C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C ZINC000409329497 557063828 /nfs/dbraw/zinc/06/38/28/557063828.db2.gz GPHUPXUBYIWKPO-UHFFFAOYSA-N 0 0 435.553 3.742 40 30 IHEBRN COc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC#N ZINC000409329436 557063852 /nfs/dbraw/zinc/06/38/52/557063852.db2.gz FVCGDPGWIBRIMY-LICLKQGHSA-N 0 0 427.463 3.912 40 30 IHEBRN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1F ZINC000409329429 557063865 /nfs/dbraw/zinc/06/38/65/557063865.db2.gz FOETWEFGODOLFG-UHFFFAOYSA-N 0 0 439.516 3.572 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 ZINC000409340455 557068152 /nfs/dbraw/zinc/06/81/52/557068152.db2.gz XMIXXGNATRRJDC-QGZVFWFLSA-N 0 0 435.553 3.994 40 30 IHEBRN O=C(COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1)Nc1ccc(Cl)cc1 ZINC000409353512 557080534 /nfs/dbraw/zinc/08/05/34/557080534.db2.gz MIZJDVXXQCZFKA-UHFFFAOYSA-N 0 0 448.866 3.655 40 30 IHEBRN COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1OCc1cccc(C)c1 ZINC000409355730 557081658 /nfs/dbraw/zinc/08/16/58/557081658.db2.gz KKRCECYNSBNTJW-UHFFFAOYSA-N 0 0 445.475 3.889 40 30 IHEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(Cl)c1 ZINC000409360700 557086885 /nfs/dbraw/zinc/08/68/85/557086885.db2.gz 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Cc1cccc(C)c1N1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101309931 557288193 /nfs/dbraw/zinc/28/81/93/557288193.db2.gz QBYQUIDVRSIYTO-SKKDUOPHSA-N 0 0 448.997 3.801 40 30 IHEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316957 557290579 /nfs/dbraw/zinc/29/05/79/557290579.db2.gz NIGPHYRLZOXEBW-DGMLXKACSA-N 0 0 428.579 3.727 40 30 IHEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1 ZINC000032604031 557314015 /nfs/dbraw/zinc/31/40/15/557314015.db2.gz ABKAZCACGUHHPK-UHFFFAOYSA-N 0 0 440.525 3.791 40 30 IHEBRN Cc1cc(/N=C/c2c(O)c(C)ncc2CO)c(/N=C\c2c(O)c(C)ncc2CO)cc1C ZINC000104243253 557323255 /nfs/dbraw/zinc/32/32/55/557323255.db2.gz ZEFZDHLZQBSZLT-RQKNQVODSA-N 0 0 434.496 3.607 40 30 IHEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000033936447 557380938 /nfs/dbraw/zinc/38/09/38/557380938.db2.gz XVEGRUSQXQAACN-LWLIDHTLSA-N 0 0 431.916 3.906 40 30 IHEBRN N#CC1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)CC1 ZINC000222889878 557399083 /nfs/dbraw/zinc/39/90/83/557399083.db2.gz UBUOJPZLIGBFJR-UHFFFAOYSA-N 0 0 437.565 3.988 40 30 IHEBRN CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)ccc1OC ZINC000222925105 557403889 /nfs/dbraw/zinc/40/38/89/557403889.db2.gz YUFBEZIHAWYJDX-UHFFFAOYSA-N 0 0 427.526 3.533 40 30 IHEBRN N#Cc1c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2c1CCC2 ZINC000014269921 557429157 /nfs/dbraw/zinc/42/91/57/557429157.db2.gz PTRULXXSCCPOHO-UHFFFAOYSA-N 0 0 441.538 3.744 40 30 IHEBRN COc1ccc(OC)c(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000014408126 557444140 /nfs/dbraw/zinc/44/41/40/557444140.db2.gz YZLWJXWBJLJVIV-GQIRNIBDSA-N 0 0 438.483 3.930 40 30 IHEBRN CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)S1 ZINC000015223733 557460576 /nfs/dbraw/zinc/46/05/76/557460576.db2.gz GLQPOJLCAHNXMX-YBEGLDIGSA-N 0 0 445.294 3.775 40 30 IHEBRN C/C(=N\[O-])[C@@]1([n+]2ccccc2)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918651 557493321 /nfs/dbraw/zinc/49/33/21/557493321.db2.gz GVQQNLKRJFAPTL-JATIRBJXSA-O 0 0 425.593 3.814 40 30 IHEBRN CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000017746854 557493757 /nfs/dbraw/zinc/49/37/57/557493757.db2.gz BZAGBJSQVBNLNO-LAUBAEHRSA-N 0 0 441.455 3.687 40 30 IHEBRN CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000020237571 557518975 /nfs/dbraw/zinc/51/89/75/557518975.db2.gz PAHDVQRYOJVOLD-UHFFFAOYSA-N 0 0 445.850 3.830 40 30 IHEBRN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccccc1 ZINC000226072140 557804177 /nfs/dbraw/zinc/80/41/77/557804177.db2.gz OOIOJBHDERBMHG-UHFFFAOYSA-N 0 0 449.532 3.904 40 30 IHEBRN N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 ZINC000226089122 557805219 /nfs/dbraw/zinc/80/52/19/557805219.db2.gz ZFISFJXIQNNCID-OAQYLSRUSA-N 0 0 433.533 3.945 40 30 IHEBRN N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH]cnc3CN2Cc2ccc(C(F)(F)F)cc2)cc1 ZINC000015676334 560094626 /nfs/dbraw/zinc/09/46/26/560094626.db2.gz JGLHGMJOXBDZTE-NRFANRHFSA-N 0 0 439.441 3.543 40 30 biogenic,in-vitro IHEBRN Cc1ccc(-c2noc([C@@H]3Cc4[nH]cnc4CN3C(=O)Nc3cccc(C#N)c3)n2)cc1 ZINC000015675818 560094901 /nfs/dbraw/zinc/09/49/01/560094901.db2.gz YPUKHQYBWQTYSX-FQEVSTJZSA-N 0 0 425.452 3.971 40 30 biogenic,in-vitro IHEBRN N#Cc1cccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1 ZINC000015674240 560230901 /nfs/dbraw/zinc/23/09/01/560230901.db2.gz LAAXWWPWNFDFTH-AEFFLSMTSA-N 0 0 430.386 3.815 40 30 biogenic,in-vitro IHEBRN CSc1ncc(CN2CCC(c3cc(Nc4ccc(C#N)nc4)nc(C)n3)CC2)cn1 ZINC000585293762 568633020 /nfs/dbraw/zinc/63/30/20/568633020.db2.gz ADBXPMMTSYYZSQ-UHFFFAOYSA-N 0 0 432.557 3.687 40 30 IHEBRN COc1ccccc1-n1c2nnc(SC[C@H](C#N)CCC#N)n2c2ccccc2c1=O ZINC000015241207 568737426 /nfs/dbraw/zinc/73/74/26/568737426.db2.gz XDQYGMHLDJVQJT-HNNXBMFYSA-N 0 0 430.493 3.578 40 30 IHEBRN CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218223963 568740793 /nfs/dbraw/zinc/74/07/93/568740793.db2.gz BVQFFRJVCHXGGN-WSTZPKSXSA-N 0 0 448.338 3.770 40 30 IHEBRN CC(C)[C@H](CO)Nc1nc(Nc2c(F)cccc2C(F)(F)F)cc(C(F)(F)F)n1 ZINC000328963464 568807649 /nfs/dbraw/zinc/80/76/49/568807649.db2.gz BOHRIWVFZUGEKE-NSHDSACASA-N 0 0 426.336 3.670 40 30 IHEBRN C=CCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)Nc1cccc(Cl)c1 ZINC000001441719 568833839 /nfs/dbraw/zinc/83/38/39/568833839.db2.gz MDQPIGVFLVEKMT-SFHVURJKSA-N 0 0 429.929 3.866 40 30 IHEBRN COc1cc(O)c(C(C)N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br ZINC000026442331 568877578 /nfs/dbraw/zinc/87/75/78/568877578.db2.gz RWPKDQPPNQQGKM-IUXPMGMMSA-N 0 0 425.195 3.816 40 30 IHEBRN C=CCN(c1ccc(C(=O)N[C@@H](CC)c2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O ZINC000218392965 568884002 /nfs/dbraw/zinc/88/40/02/568884002.db2.gz GEBZEUBSLRXVNQ-IBGZPJMESA-N 0 0 432.542 3.537 40 30 IHEBRN C/N=c1/scc(-c2cc(OC)ccc2OC)n1/N=C/c1c(OC)cc(OC)cc1OC ZINC000102926889 568890526 /nfs/dbraw/zinc/89/05/26/568890526.db2.gz LXQXGZKPFAIGQF-NZTLMEIJSA-N 0 0 443.525 3.672 40 30 IHEBRN CCOc1ccc(NC(=O)COC(=O)CO/N=C2\c3ccccc3[C@H]3C=CC=C[C@@H]23)cc1 ZINC000138015713 568923305 /nfs/dbraw/zinc/92/33/05/568923305.db2.gz FDLKESGTDGEYTL-WBNKEIAZSA-N 0 0 432.476 3.827 40 30 IHEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000033777845 569246727 /nfs/dbraw/zinc/24/67/27/569246727.db2.gz DZUPLLBBNBRSLX-UHFFFAOYSA-N 0 0 431.543 3.547 40 30 IHEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cc(OC)c(O)cc1Cl ZINC000261365735 569315934 /nfs/dbraw/zinc/31/59/34/569315934.db2.gz UYXOUMRYDFWNES-GOSISDBHSA-O 0 0 429.909 3.755 40 30 IHEBRN C=CCOc1ccc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[n-]c(SCC=C)n[n+]32)cc1 ZINC000261366373 569315974 /nfs/dbraw/zinc/31/59/74/569315974.db2.gz ZGNVXLXPPYUSLO-QHCPKHFHSA-O 0 0 447.540 3.893 40 30 IHEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(F)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225671062 569402391 /nfs/dbraw/zinc/40/23/91/569402391.db2.gz IIECWERMUFMHTP-CNNODRBYSA-N 0 0 433.501 3.536 40 30 IHEBRN CCc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225670462 569406549 /nfs/dbraw/zinc/40/65/49/569406549.db2.gz OXMDFFYZRRIECO-HFMPRLQTSA-N 0 0 443.565 3.960 40 30 IHEBRN Cc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225669108 569406565 /nfs/dbraw/zinc/40/65/65/569406565.db2.gz FLFCPSJQPUYWHA-MZKRTTBSSA-N 0 0 429.538 3.706 40 30 IHEBRN Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000218661421 569459001 /nfs/dbraw/zinc/45/90/01/569459001.db2.gz FLFCPSJQPUYWHA-ZRCGQRJVSA-N 0 0 429.538 3.706 40 30 IHEBRN COc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(C#N)cc3)C2)cc1 ZINC000004237063 291370505 /nfs/dbraw/zinc/37/05/05/291370505.db2.gz PRBLOWOKRZEXOQ-GHTZIAJQSA-N 0 0 425.488 3.655 40 30 biogenic,in-vitro IHEBRN N#Cc1c2nc3ccccc3n2c(N2CCOCC2)c(-c2ccccc2)c1N1CCOCC1 ZINC000005544965 132275324 /nfs/dbraw/zinc/27/53/24/132275324.db2.gz QGXXHYOXMCVQKS-UHFFFAOYSA-N 0 0 439.519 3.699 40 30 IHEBRN C#CCOc1ccc(CN2CCN(c3ccccc3[C@H](O)c3nccs3)CC2)cc1OC ZINC000057744242 518325804 /nfs/dbraw/zinc/32/58/04/518325804.db2.gz DUQFWWYNQACKRN-DEOSSOPVSA-N 0 0 449.576 3.568 40 30 IHEBRN C#CCOc1cccc(CN2CCN(c3c(F)cccc3[C@@H](O)c3ccccn3)CC2)c1 ZINC000072340722 518331886 /nfs/dbraw/zinc/33/18/86/518331886.db2.gz APAMVTQJMPCJTF-AREMUKBSSA-N 0 0 431.511 3.637 40 30 IHEBRN C=CC(C)(C)c1[nH]c2cc3c(cc2c1C[C@H]1NC(=O)C2=CCCN2C1=O)C=CC(C)(C)O3 ZINC000044606410 518682595 /nfs/dbraw/zinc/68/25/95/518682595.db2.gz OFQKTZRDRXZBON-LJQANCHMSA-N 0 0 431.536 3.973 40 30 biogenic,in-vitro IHEBRN C=CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224846034 518804434 /nfs/dbraw/zinc/80/44/34/518804434.db2.gz WGDRLWNIYWUKNI-UHFFFAOYSA-N 0 0 425.890 3.510 40 30 IHEBRN C=CCN(c1ccc(C(=O)NCc2ccc(N3CCCCC3)cc2)cc1)S(C)(=O)=O ZINC000013649651 518806411 /nfs/dbraw/zinc/80/64/11/518806411.db2.gz FJFXXINARKPKDJ-UHFFFAOYSA-N 0 0 427.570 3.559 40 30 IHEBRN C=CCN1CCN(C(=O)c2cc(CCC)on2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000072351764 518863205 /nfs/dbraw/zinc/86/32/05/518863205.db2.gz XZKSDHSMAFLPRS-XMMPIXPASA-N 0 0 444.535 3.771 40 30 IHEBRN C=CCn1ncc(C[NH+]2CCC(C[C@@H]3CC(c4ccc(C)cc4)=NO3)(C(=O)[O-])CC2)c1C ZINC000072389739 519291703 /nfs/dbraw/zinc/29/17/03/519291703.db2.gz JPJXFXOICSVGNL-QFIPXVFZSA-N 0 0 436.556 3.936 40 30 IHEBRN C=CCn1ncc(C[NH+]2CCC(C[C@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)[O-])CC2)c1C ZINC000072389705 519292057 /nfs/dbraw/zinc/29/20/57/519292057.db2.gz COXGIGUGSGFWOL-OAQYLSRUSA-N 0 0 440.519 3.767 40 30 IHEBRN CC(C)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302155 519836623 /nfs/dbraw/zinc/83/66/23/519836623.db2.gz XESCLIQMONKLCG-LPDJZZSPSA-N 0 0 428.579 3.654 40 30 IHEBRN CCCCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000253617675 519916509 /nfs/dbraw/zinc/91/65/09/519916509.db2.gz FZCHYNWYXKICIO-CQFLPXTASA-N 0 0 446.584 3.523 40 30 in-vitro IHEBRN CC1(C)Oc2ccc3ccc(=O)oc3c2C(=CNc2ccc(N3CCOCC3)cc2)C1=O ZINC000100616286 520617289 /nfs/dbraw/zinc/61/72/89/520617289.db2.gz OYOYOKVFZMRDTI-XDJHFCHBSA-N 0 0 432.476 3.823 40 30 IHEBRN COc1cc(C(=O)NCCNc2nc3cc(C)c(C)cc3cc2C#N)cc(OC)c1OC ZINC000035312919 522112101 /nfs/dbraw/zinc/11/21/01/522112101.db2.gz FAAWERKBEXQICE-UHFFFAOYSA-N 0 0 434.496 3.591 40 30 IHEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 ZINC000036037493 522884743 /nfs/dbraw/zinc/88/47/43/522884743.db2.gz NAENSSYXXUOWNC-VHSSKADRSA-N 0 0 443.546 3.743 40 30 IHEBRN COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(C(C)C)cc1)C1C(=O)C[C@@H](C)CC1=N2 ZINC000022608619 523248499 /nfs/dbraw/zinc/24/84/99/523248499.db2.gz JDTCOQGBKJLNKV-RBZFPXEDSA-N 0 0 426.542 3.935 40 30 IHEBRN Cc1cccc(C(=O)N2CCN(c3oc(/C=C/c4cccc([N+](=O)[O-])c4)nc3C#N)CC2)c1 ZINC000036629079 524181911 /nfs/dbraw/zinc/18/19/11/524181911.db2.gz LZQODRKHLRGRLE-CMDGGOBGSA-N 0 0 443.463 3.896 40 30 IHEBRN Cc1cc(C)cc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101309377 524410985 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CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H]([C@@H](C#N)C(N)=O)[C@@H](C(C)=O)[C@@]4(C)CC[C@H]32)C1 ZINC000253595730 569208954 /nfs/dbraw/zinc/20/89/54/569208954.db2.gz HYBIAAFEZDJSJS-CDIJOQMDSA-N 0 0 440.584 3.937 40 30 IHEBRN N#Cc1ccc(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3O)n2)cc1 ZINC000105942331 569250347 /nfs/dbraw/zinc/25/03/47/569250347.db2.gz QNQOSLBXVMAWPU-UHFFFAOYSA-N 0 0 430.287 3.542 40 30 IHEBRN CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1nc(C)cc(COC)c1C#N ZINC000408600494 569286527 /nfs/dbraw/zinc/28/65/27/569286527.db2.gz ZYWMMVSIOFMYFP-UHFFFAOYSA-N 0 0 433.555 3.994 40 30 IHEBRN CC(C)CNC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2C#N)C1=O ZINC000409209966 569287156 /nfs/dbraw/zinc/28/71/56/569287156.db2.gz HIIQPHLKGJNDAC-NHDPSOOVSA-N 0 0 449.532 3.946 40 30 IHEBRN COCc1c(Br)c(C)n(CC(=O)Nc2c(C)cc(C)cc2C)c(=O)c1C#N ZINC000409368182 569287520 /nfs/dbraw/zinc/28/75/20/569287520.db2.gz OLIBRLNBNCZQGJ-UHFFFAOYSA-N 0 0 432.318 3.501 40 30 IHEBRN C=CCNC(=S)N/N=C/c1ccc(OC)c(CSC2=N[C@@H]3C=CC=C[C@@H]3S2)c1 ZINC000008781139 569290548 /nfs/dbraw/zinc/29/05/48/569290548.db2.gz RTTRPUQABJMQNX-HFMLIQQESA-N 0 0 430.624 3.878 40 30 IHEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(F)c3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225671098 569402375 /nfs/dbraw/zinc/40/23/75/569402375.db2.gz DFBZIDNPIPZLGT-WOIUINJBSA-N 0 0 433.501 3.536 40 30 IHEBRN Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C#N)c2)cc1 ZINC000225999546 569409925 /nfs/dbraw/zinc/40/99/25/569409925.db2.gz QEAKYXPXAUFAAI-UHFFFAOYSA-N 0 0 433.533 3.739 40 30 IHEBRN CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000242677012 569462050 /nfs/dbraw/zinc/46/20/50/569462050.db2.gz SUOWQHKOZZZXFF-DBXWQHBBSA-N 0 0 435.929 3.742 40 30 IHEBRN Clc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cc3c(cc2Cl)OCO3)c1 ZINC000408735919 569585070 /nfs/dbraw/zinc/58/50/70/569585070.db2.gz YLUULTPNJRZAJR-QPSGOUHRSA-N 0 0 444.238 4.238 40 30 IHEBRN CCOC(=O)Cc1csc(NC(=O)CSc2nc3ccc(C)cc3cc2C#N)n1 ZINC000006089381 193878473 /nfs/dbraw/zinc/87/84/73/193878473.db2.gz JDSXWHIMEPGEGT-UHFFFAOYSA-N 0 0 426.523 3.708 40 30 IHEBRN C=CCN1CCN(C(=O)c2cn(C)cn2)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O ZINC000019290783 518866340 /nfs/dbraw/zinc/86/63/40/518866340.db2.gz OWKROKGGYTXSKO-NRFANRHFSA-N 0 0 446.526 3.556 40 30 IHEBRN C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 ZINC000038754493 519056298 /nfs/dbraw/zinc/05/62/98/519056298.db2.gz QAGBYYUQHJDADZ-OAQYLSRUSA-N 0 0 442.581 3.865 40 30 IHEBRN C=CCn1cc(C[NH+]2CCC(C[C@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)[O-])CC2)c(C)n1 ZINC000072389703 519279100 /nfs/dbraw/zinc/27/91/00/519279100.db2.gz IRLFGTPLJNXIJV-OAQYLSRUSA-N 0 0 440.519 3.767 40 30 IHEBRN CCN(CC)S(=O)(=O)c1ccc(N=NCc2c(O)ccc3ccccc32)c([N+](=O)[O-])c1 ZINC000012602111 520798286 /nfs/dbraw/zinc/79/82/86/520798286.db2.gz YABVKUHSPNASFG-HYARGMPZSA-N 0 0 442.497 3.930 40 30 IHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1F ZINC000004786591 523942997 /nfs/dbraw/zinc/94/29/97/523942997.db2.gz JTSBLZCBSZDXSN-WHIIXXIBSA-N 0 0 441.499 3.925 40 30 IHEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc(O)c2)cc1OC ZINC000006240103 523943861 /nfs/dbraw/zinc/94/38/61/523943861.db2.gz PDQKPNDPWPEYSY-QFIPXVFZSA-N 0 0 449.459 3.823 40 30 IHEBRN COCCOc1cccc(CN=Nc2nc(C)c(Br)c(COC)c2C#N)c1 ZINC000226095574 524052867 /nfs/dbraw/zinc/05/28/67/524052867.db2.gz FWUZDVSYGDAWOB-JJFYIABZSA-N 0 0 433.306 3.642 40 30 IHEBRN COc1ccccc1NC(=S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3 ZINC000035310788 524633225 /nfs/dbraw/zinc/63/32/25/524633225.db2.gz LEPQRRBDGILNAZ-UHFFFAOYSA-N 0 0 435.509 3.632 40 30 IHEBRN Cc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000101318205 524917060 /nfs/dbraw/zinc/91/70/60/524917060.db2.gz GWWCTQQTHJBGBE-LPDJZZSPSA-N 0 0 428.579 3.538 40 30 IHEBRN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC ZINC000013124166 525219526 /nfs/dbraw/zinc/21/95/26/525219526.db2.gz XXGPIXXKABLHOD-XMSQKQJNSA-N 0 0 437.492 3.770 40 30 IHEBRN N#CC1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2)CC1 ZINC000226072905 526438185 /nfs/dbraw/zinc/43/81/85/526438185.db2.gz AGVGMATWZKHRAV-UHFFFAOYSA-N 0 0 443.956 3.935 40 30 IHEBRN O=S(=O)(OCCCCCCOS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1 ZINC000001666419 527261273 /nfs/dbraw/zinc/26/12/73/527261273.db2.gz LPOKWMAEHQYJMC-UHFFFAOYSA-N 0 0 434.482 3.636 40 30 IHEBRN Nc1nc(N2CCOCC2)nc2c1[C@H](c1ccc(Cl)cc1Cl)C1=C(CCCC1=O)N2 ZINC000020635602 527556586 /nfs/dbraw/zinc/55/65/86/527556586.db2.gz LLRTYNWFQUYNMT-MRXNPFEDSA-N 0 0 446.338 3.767 40 30 IHEBRN COc1ccccc1NN=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O ZINC000001619385 555706283 /nfs/dbraw/zinc/70/62/83/555706283.db2.gz QFHBRVCGPVXJFF-UHFFFAOYSA-N 0 0 430.489 3.828 40 30 IHEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O ZINC000408534742 555753344 /nfs/dbraw/zinc/75/33/44/555753344.db2.gz ULFFNKKXKFISQH-GRSHGNNSSA-N 0 0 438.461 3.655 40 30 IHEBRN C=CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1Cl ZINC000408570124 555913305 /nfs/dbraw/zinc/91/33/05/555913305.db2.gz ZQIJFKGYSLCOSM-BWKHYTDRSA-N 0 0 439.899 3.959 40 30 IHEBRN C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1)S(C)(=O)=O ZINC000408615957 555987013 /nfs/dbraw/zinc/98/70/13/555987013.db2.gz UVHOVNXTTUANNY-UHFFFAOYSA-N 0 0 441.553 3.517 40 30 IHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccs1 ZINC000004762207 556010360 /nfs/dbraw/zinc/01/03/60/556010360.db2.gz NYELOHXUYPMYHA-WYAVIUHXSA-N 0 0 429.538 3.847 40 30 IHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)cc1 ZINC000004763837 556010544 /nfs/dbraw/zinc/01/05/44/556010544.db2.gz UIDDXYTVTPXDPS-WILYLXEWSA-N 0 0 431.916 3.905 40 30 IHEBRN CCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000006162445 556078965 /nfs/dbraw/zinc/07/89/65/556078965.db2.gz DJXNIOUBZDVSAN-RFVSGWPVSA-N 0 0 441.524 3.652 40 30 IHEBRN CN(C)c1nc(N=NCc2cc(Br)ccc2O)nc(Nc2ccc(F)cc2)n1 ZINC000408720681 556147987 /nfs/dbraw/zinc/14/79/87/556147987.db2.gz CAPGMBJRLLQKGN-UFFVCSGVSA-N 0 0 446.284 3.734 40 30 IHEBRN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000408728536 556165666 /nfs/dbraw/zinc/16/56/66/556165666.db2.gz OHPFMPSXCRLEPV-FGEXJBCWSA-N 0 0 438.439 3.653 40 30 IHEBRN COc1c(Br)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Br ZINC000408750883 556228310 /nfs/dbraw/zinc/22/83/10/556228310.db2.gz SXFNIQZLWZGNCU-FMQZQXMHSA-N 0 0 430.056 3.969 40 30 IHEBRN C=CCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C ZINC000010328306 556331778 /nfs/dbraw/zinc/33/17/78/556331778.db2.gz VTQFMNHLPHUVFQ-UHFFFAOYSA-N 0 0 449.532 3.964 40 30 IHEBRN Cc1cc(C)nc(NC(=NC(=S)Nc2ccc(C)c(Cl)c2)NCCc2c[nH]cn2)n1 ZINC000014729887 556436259 /nfs/dbraw/zinc/43/62/59/556436259.db2.gz BFHIJAMKAVURBG-UHFFFAOYSA-N 0 0 442.980 3.776 40 30 IHEBRN COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)N1CCCCCC1 ZINC000015029330 556489060 /nfs/dbraw/zinc/48/90/60/556489060.db2.gz IMJFFCZOHNAFFR-UHFFFAOYSA-N 0 0 427.526 3.578 40 30 IHEBRN COC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000015163165 556507114 /nfs/dbraw/zinc/50/71/14/556507114.db2.gz UAEIXLHSSVQSFC-HXUWFJFHSA-N 0 0 433.464 3.857 40 30 IHEBRN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)c1ccccc1 ZINC000032505013 556538894 /nfs/dbraw/zinc/53/88/94/556538894.db2.gz QKMXPJDTDPHRLE-SJBDXFSSSA-N 0 0 440.468 3.621 40 30 IHEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl)c1ccccc1 ZINC000032634299 556542994 /nfs/dbraw/zinc/54/29/94/556542994.db2.gz ZFHKBADKIMSTBD-PDVRKFODSA-N 0 0 441.361 3.909 40 30 IHEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032639408 556543839 /nfs/dbraw/zinc/54/38/39/556543839.db2.gz QZODXSALRSCZEM-LMKXMRAZSA-N 0 0 440.896 3.760 40 30 IHEBRN C=CCN(Cc1ccc(C(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224478667 556628629 /nfs/dbraw/zinc/62/86/29/556628629.db2.gz FGPSXCPINYSADK-UHFFFAOYSA-N 0 0 435.549 3.697 40 30 IHEBRN C=CCN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224879052 556658767 /nfs/dbraw/zinc/65/87/67/556658767.db2.gz WAEDZMXYURAEFB-UHFFFAOYSA-N 0 0 442.331 3.856 40 30 IHEBRN C=CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224881269 556659909 /nfs/dbraw/zinc/65/99/09/556659909.db2.gz BCWFZMZOUGVNMK-UHFFFAOYSA-N 0 0 426.288 3.568 40 30 IHEBRN C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000224901323 556661701 /nfs/dbraw/zinc/66/17/01/556661701.db2.gz IFFXBWFLZGFHAG-UHFFFAOYSA-N 0 0 427.295 3.928 40 30 IHEBRN CCCOc1ccc(Br)cc1/C=C1/SC(=S)N(NCCC#N)C1=O ZINC000013914156 556662071 /nfs/dbraw/zinc/66/20/71/556662071.db2.gz RZVGDFJUEOMMKS-GXDHUFHOSA-N 0 0 426.361 3.857 40 30 IHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(O)cc1 ZINC000170138043 556691588 /nfs/dbraw/zinc/69/15/88/556691588.db2.gz ISBVLSHNFAFGOC-HXUWFJFHSA-N 0 0 440.452 3.694 40 30 IHEBRN 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MAMKROVMOHTZTI-JMIUGGIZSA-N 0 0 431.495 3.767 40 30 IHEBRN C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000409330100 557064711 /nfs/dbraw/zinc/06/47/11/557064711.db2.gz IOJDHJDRYPAGKB-ROUUACIJSA-N 0 0 449.580 3.925 40 30 IHEBRN CC(C)(C)COc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] ZINC000409340988 557068702 /nfs/dbraw/zinc/06/87/02/557068702.db2.gz CYEDYCLKIXZBSW-UHFFFAOYSA-N 0 0 430.848 3.971 40 30 IHEBRN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1CC ZINC000409341458 557069004 /nfs/dbraw/zinc/06/90/04/557069004.db2.gz BABFRFVCUMRXFG-UHFFFAOYSA-N 0 0 449.580 3.996 40 30 IHEBRN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1C ZINC000101164684 557121093 /nfs/dbraw/zinc/12/10/93/557121093.db2.gz FYRXUNFFODWHFR-UHFFFAOYSA-N 0 0 439.516 3.572 40 30 IHEBRN O=[N+]([O-])c1ccc(CC=CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000103301153 557137720 /nfs/dbraw/zinc/13/77/20/557137720.db2.gz FROVUOXKSLZPNC-KXFWOBJVSA-N 0 0 436.520 3.872 40 30 IHEBRN 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CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218064385 569456176 /nfs/dbraw/zinc/45/61/76/569456176.db2.gz RSCHRVIRICTKQC-WFXMLNOXSA-N 0 0 435.929 3.742 40 30 IHEBRN CC1=C[C@@H](CNC(=O)c2cnccn2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 ZINC000030882020 291366090 /nfs/dbraw/zinc/36/60/90/291366090.db2.gz YIGGUHQVAQTLIW-VABKMULXSA-N 0 0 445.567 3.639 40 30 biogenic,in-vitro IHEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1ccccc1 ZINC000102962229 518846014 /nfs/dbraw/zinc/84/60/14/518846014.db2.gz DLNFNPSYBGRKQC-CWJYSFMFSA-N 0 0 425.510 3.850 40 30 IHEBRN C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O ZINC000019558279 518863955 /nfs/dbraw/zinc/86/39/55/518863955.db2.gz VJOZRJLJTJQAEQ-ILBGXUMGSA-N 0 0 448.563 3.557 40 30 IHEBRN CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)c1=O ZINC000009638555 519118274 /nfs/dbraw/zinc/11/82/74/519118274.db2.gz UXGIDUBPPSVZJO-BRJLIKDPSA-N 0 0 436.903 3.698 40 30 IHEBRN CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1 ZINC000222846489 519749206 /nfs/dbraw/zinc/74/92/06/519749206.db2.gz GSNRFTJAUQFZMF-UHFFFAOYSA-N 0 0 425.554 3.747 40 30 IHEBRN CCOc1ccc(/C=C2\C(=O)ON=C2c2cccc(I)c2)c(O)c1 ZINC000055253217 520849643 /nfs/dbraw/zinc/84/96/43/520849643.db2.gz IOLLLCLLOUVDKR-DHDCSXOGSA-N 0 0 435.217 3.740 40 30 IHEBRN CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cccc(OC)c1 ZINC000001432348 521276831 /nfs/dbraw/zinc/27/68/31/521276831.db2.gz VXVPOJLVAWXQCN-GCKMJXCFSA-N 0 0 425.506 3.550 40 30 IHEBRN CCC[C@]1(OC)OCC(=O)[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 ZINC000077293356 521323085 /nfs/dbraw/zinc/32/30/85/521323085.db2.gz MGRPTSVAIQEMIV-FHGQGELESA-N 0 0 446.584 3.944 40 30 in-vitro IHEBRN COc1ccc(N2C(=O)C(=O)C(=C(N)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000078549585 524386696 /nfs/dbraw/zinc/38/66/96/524386696.db2.gz OQKUDHRBMCVDTG-JAGAYZLESA-N 0 0 429.432 3.630 40 30 IHEBRN Cc1ccc(S(=O)(=O)N/N=C/C2=Cc3cc(Cl)cc(Cl)c3OC2)cc1[N+](=O)[O-] ZINC000036843702 525514728 /nfs/dbraw/zinc/51/47/28/525514728.db2.gz IVHVHZYFUOXJDC-DNTJNYDQSA-N 0 0 442.280 3.950 40 30 IHEBRN N#Cc1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036629064 526785627 /nfs/dbraw/zinc/78/56/27/526785627.db2.gz RGHOGJOHHZFBPQ-RUDMXATFSA-N 0 0 447.426 3.726 40 30 IHEBRN N#Cc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)oc1N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036628790 526786233 /nfs/dbraw/zinc/78/62/33/526786233.db2.gz PDRLUBAKOIGYBN-RMKNXTFCSA-N 0 0 447.426 3.726 40 30 IHEBRN O=C1N/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@H]1Cc1ccc(Br)cc1 ZINC000009059451 555508400 /nfs/dbraw/zinc/50/84/00/555508400.db2.gz YXYBBKUWTBLQPW-RPJLVFAOSA-N 0 0 433.287 3.522 40 30 IHEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(SC)cc1 ZINC000000816146 555562877 /nfs/dbraw/zinc/56/28/77/555562877.db2.gz UYCIPTOEAMTISB-LWLIDHTLSA-N 0 0 429.538 3.585 40 30 IHEBRN C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl ZINC000408595070 555961387 /nfs/dbraw/zinc/96/13/87/555961387.db2.gz SZQAVJXIXZQZIE-UHFFFAOYSA-N 0 0 448.850 3.841 40 30 IHEBRN CCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1OC ZINC000408710056 556116553 /nfs/dbraw/zinc/11/65/53/556116553.db2.gz NEEUNRBQMHVMBD-UHFFFAOYSA-N 0 0 425.529 3.650 40 30 IHEBRN C=CCOc1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1OC ZINC000408725204 556154481 /nfs/dbraw/zinc/15/44/81/556154481.db2.gz DKHYJBFTCMZHNV-KOEQRZSOSA-N 0 0 445.527 3.657 40 30 IHEBRN CCOCCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)cc2)S/C1=N\c1ccccc1 ZINC000008722417 556203353 /nfs/dbraw/zinc/20/33/53/556203353.db2.gz DCWIUUIWHBBNHP-MIIQOVFOSA-N 0 0 440.521 3.879 40 30 IHEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2C)cc1 ZINC000032503847 556538668 /nfs/dbraw/zinc/53/86/68/556538668.db2.gz CJYATLSOPLIWPT-SJYAKKJOSA-N 0 0 448.997 3.801 40 30 IHEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(C)C)cc1 ZINC000032507974 556539831 /nfs/dbraw/zinc/53/98/31/556539831.db2.gz FMSVNHCVPQMACE-WNJSPFFUSA-N 0 0 442.606 3.963 40 30 IHEBRN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl)c1ccccc1 ZINC000032634297 556542928 /nfs/dbraw/zinc/54/29/28/556542928.db2.gz ZFHKBADKIMSTBD-WKUDHBJBSA-N 0 0 441.361 3.909 40 30 IHEBRN C=CCN(Cc1ccc(C(=O)NC(CC)CC)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224485224 556629575 /nfs/dbraw/zinc/62/95/75/556629575.db2.gz IETFWHRMNQYFJY-UHFFFAOYSA-N 0 0 430.570 3.991 40 30 IHEBRN C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O ZINC000016754791 556639012 /nfs/dbraw/zinc/63/90/12/556639012.db2.gz ASWPOZCRCHUVGN-YFUPBZDXSA-N 0 0 425.329 3.662 40 30 IHEBRN NC(N)=NS(=O)(=O)c1ccc(N=Cc2c3ccccc3nc3cc(Cl)ccc23)cc1 ZINC000017175428 556671766 /nfs/dbraw/zinc/67/17/66/556671766.db2.gz BFCSPBWPDOXTDU-BRJLIKDPSA-N 0 0 437.912 3.754 40 30 IHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc(O)c1 ZINC000170264005 556691764 /nfs/dbraw/zinc/69/17/64/556691764.db2.gz CLZWWUHJBYMHJL-FQEVSTJZSA-N 0 0 440.452 3.694 40 30 IHEBRN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1 ZINC000000794957 556695417 /nfs/dbraw/zinc/69/54/17/556695417.db2.gz YRDOQMDKKOFQEV-UTKZUKDTSA-N 0 0 441.455 3.600 40 30 IHEBRN Cc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@H]2c2ccc(I)cc2)cc1 ZINC000000827928 556699921 /nfs/dbraw/zinc/69/99/21/556699921.db2.gz RWOFMAZEASLSQX-INIZCTEOSA-N 0 0 433.245 3.808 40 30 IHEBRN NS(=O)(=O)c1ccc(/N=C\c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)cc1 ZINC000408800429 556858122 /nfs/dbraw/zinc/85/81/22/556858122.db2.gz PGUZQVPNFZQRTM-CFRMEGHHSA-N 0 0 443.912 3.756 40 30 IHEBRN CCC1N=NC(=S)N1N=Cc1ccc(OCc2cc(OC)ccc2OC)c(OC)c1 ZINC000408848993 556870307 /nfs/dbraw/zinc/87/03/07/556870307.db2.gz TYWGBRNRUFLYEM-WSDLNYQXSA-N 0 0 428.514 3.616 40 30 IHEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000408914595 556889794 /nfs/dbraw/zinc/88/97/94/556889794.db2.gz YNTJYPBVXAHZBL-MYKKPKGFSA-N 0 0 439.403 3.601 40 30 IHEBRN COC(=O)c1ccc(-n2c(C)cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2C)c(C)c1 ZINC000408933653 556895047 /nfs/dbraw/zinc/89/50/47/556895047.db2.gz JSJOQZBGDFNGFB-ZVHZXABRSA-N 0 0 439.537 3.810 40 30 IHEBRN COc1cc(/C=N\N2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409012910 556918922 /nfs/dbraw/zinc/91/89/22/556918922.db2.gz RUXQHRGMCRVVML-WGARJPEWSA-N 0 0 443.459 3.651 40 30 IHEBRN C=CCOc1c(Br)cc(C=C(C(=O)OC)C(=O)OC)cc1Br ZINC000409050116 556932404 /nfs/dbraw/zinc/93/24/04/556932404.db2.gz YZEGNMXNGFRAAM-UHFFFAOYSA-N 0 0 434.080 3.506 40 30 IHEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2c(OC)ccc3ccc(OC)cc32)C1=O ZINC000409077338 556944231 /nfs/dbraw/zinc/94/42/31/556944231.db2.gz DSNAOWKUCFKEEP-PDGQHHTCSA-N 0 0 441.505 3.815 40 30 IHEBRN COc1c(Br)cc(CN=Nc2ncccc2[N+](=O)[O-])cc1Br ZINC000409070985 556945364 /nfs/dbraw/zinc/94/53/64/556945364.db2.gz PPDUMYSGBJOMPX-REZTVBANSA-N 0 0 430.056 3.969 40 30 IHEBRN CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)N3CCOCC3)c21 ZINC000409132391 556963928 /nfs/dbraw/zinc/96/39/28/556963928.db2.gz ZOKBURIIYVCAEI-UHFFFAOYSA-N 0 0 428.488 3.525 40 30 IHEBRN C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409146455 556977162 /nfs/dbraw/zinc/97/71/62/556977162.db2.gz SUKIWTMTJBBOFT-DEDYPNTBSA-N 0 0 449.463 3.990 40 30 IHEBRN C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409175457 556985472 /nfs/dbraw/zinc/98/54/72/556985472.db2.gz ZIOXJACOWWBRRX-XDHOZWIPSA-N 0 0 437.452 3.824 40 30 IHEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3C)C2=O)cc1OCC ZINC000409199652 556999099 /nfs/dbraw/zinc/99/90/99/556999099.db2.gz CLZHGQRHQDTUPP-ZHTGWBIJSA-N 0 0 442.537 3.535 40 30 IHEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3C)C2=O)cc1Cl ZINC000409203272 557002192 /nfs/dbraw/zinc/00/21/92/557002192.db2.gz WWIRCLVRLOHKRB-HIXWQLQUSA-N 0 0 432.929 3.789 40 30 IHEBRN COc1ccc(NC(=O)CSc2nnc(NN=Cc3ccc(Cl)cc3)[nH]2)cc1OC ZINC000020259129 557004168 /nfs/dbraw/zinc/00/41/68/557004168.db2.gz LEZKBKUNFQXLDV-UFFVCSGVSA-N 0 0 446.920 3.652 40 30 IHEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CCC)CCC)C2=O)cc1OC ZINC000409215423 557010202 /nfs/dbraw/zinc/01/02/02/557010202.db2.gz YOOHEEHWHAZYBH-RGEXLXHISA-N 0 0 432.542 3.945 40 30 IHEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CCC)CCC)C2=O)cc1OCC ZINC000409216664 557011734 /nfs/dbraw/zinc/01/17/34/557011734.db2.gz NMZMTWSIQXHABZ-HKWRFOASSA-N 0 0 444.553 3.782 40 30 IHEBRN NC(=O)COc1c(Cl)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl ZINC000409217982 557012618 /nfs/dbraw/zinc/01/26/18/557012618.db2.gz GMMHDORTZYGXOC-UHFFFAOYSA-N 0 0 435.307 3.559 40 30 IHEBRN O=C(CSc1nnc(NN=Cc2ccc(O)cc2)[nH]1)Nc1cccc(C(F)(F)F)c1 ZINC000020438155 557016965 /nfs/dbraw/zinc/01/69/65/557016965.db2.gz AHYTYCATEAIMHX-LSFURLLWSA-N 0 0 436.419 3.706 40 30 IHEBRN C#CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)c2ccccc21 ZINC000409238202 557019864 /nfs/dbraw/zinc/01/98/64/557019864.db2.gz CRLPOMCJTVLMBW-FYJGNVAPSA-N 0 0 445.500 3.958 40 30 IHEBRN NC(=O)Cn1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c2ccccc21 ZINC000409286979 557050973 /nfs/dbraw/zinc/05/09/73/557050973.db2.gz RRKWUFLCRMJTHS-UHFFFAOYSA-N 0 0 427.508 3.766 40 30 IHEBRN CC(=O)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl ZINC000409287804 557051432 /nfs/dbraw/zinc/05/14/32/557051432.db2.gz ZLCFSUOSQSZDFS-UHFFFAOYSA-N 0 0 434.677 3.928 40 30 IHEBRN C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 ZINC000409334147 557066817 /nfs/dbraw/zinc/06/68/17/557066817.db2.gz UMWZZDIZZRRERM-UHFFFAOYSA-N 0 0 435.553 3.742 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000409348260 557076241 /nfs/dbraw/zinc/07/62/41/557076241.db2.gz RXWMCMFWUWYRSU-KRWDZBQOSA-N 0 0 435.553 3.994 40 30 IHEBRN C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000409350626 557078487 /nfs/dbraw/zinc/07/84/87/557078487.db2.gz SARUYXGEQBUVNA-UHFFFAOYSA-N 0 0 441.944 3.778 40 30 IHEBRN CC[C@@H](C)Oc1cc(Br)c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC ZINC000409357104 557084487 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ZINC000014543796 557340833 /nfs/dbraw/zinc/34/08/33/557340833.db2.gz XSXNMDYPHURREZ-HIXSDJFHSA-N 0 0 445.361 3.555 40 30 IHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C ZINC000033834312 557370777 /nfs/dbraw/zinc/37/07/77/557370777.db2.gz PBXIKDOGPGSDNF-BHUMEAIXSA-N 0 0 425.525 3.950 40 30 IHEBRN C=CCNC(=O)c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12 ZINC000008022522 557389324 /nfs/dbraw/zinc/38/93/24/557389324.db2.gz VUBILPOZTRGZJK-UHFFFAOYSA-N 0 0 434.239 3.798 40 30 aggregator,in-vitro IHEBRN Fc1ccc(CN=Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1 ZINC000059639036 557824337 /nfs/dbraw/zinc/82/43/37/557824337.db2.gz LFGUWTBQVOTKLB-YDZHTSKRSA-N 0 0 427.871 3.690 40 30 IHEBRN Cc1cccc(-c2noc([C@@H]3Cc4[nH]cnc4CN3C(=O)Nc3cccc(C#N)c3)n2)c1 ZINC000015675889 560095606 /nfs/dbraw/zinc/09/56/06/560095606.db2.gz AUQIDCMAKQHBDY-FQEVSTJZSA-N 0 0 425.452 3.971 40 30 biogenic,in-vitro IHEBRN COc1cc2c(cc1CN1CCC[C@H]1c1ccnc(Nc3ccc(C#N)nc3)n1)OCO2 ZINC000585293025 568632932 /nfs/dbraw/zinc/63/29/32/568632932.db2.gz CATDRZPBHYINJE-IBGZPJMESA-N 0 0 430.468 3.561 40 30 IHEBRN Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)c1 ZINC000222687536 568657244 /nfs/dbraw/zinc/65/72/44/568657244.db2.gz QBGZTNZYJVFWFD-UHFFFAOYSA-N 0 0 435.505 3.993 40 30 IHEBRN Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1cccc(C#N)c1 ZINC000222779595 568661207 /nfs/dbraw/zinc/66/12/07/568661207.db2.gz YIWMYPFVYOFVLU-UHFFFAOYSA-N 0 0 447.516 3.636 40 30 IHEBRN N#C[C@]1(CO)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218235874 568740892 /nfs/dbraw/zinc/74/08/92/568740892.db2.gz VWOLALLKIHMQSE-ULQDDVLXSA-N 0 0 426.719 3.544 40 30 IHEBRN C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)C2CCCCC2)CCO1 ZINC000019015964 568853350 /nfs/dbraw/zinc/85/33/50/568853350.db2.gz NNKYWUMACGWHBH-MHZLTWQESA-N 0 0 447.579 3.771 40 30 IHEBRN C=CCN1CCN(C(=O)c2ccn(C)n2)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O ZINC000019290954 568853537 /nfs/dbraw/zinc/85/35/37/568853537.db2.gz 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C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C ZINC000033540218 569244443 /nfs/dbraw/zinc/24/44/43/569244443.db2.gz IGTKTIGTBIUKDV-SJORKVTESA-N 0 0 430.574 3.839 40 30 IHEBRN C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@H](C)CCC[C@H]4C)[nH]c(=O)c32)cc1 ZINC000059816827 569249710 /nfs/dbraw/zinc/24/97/10/569249710.db2.gz AVEDABZWSJCOGQ-IIDMSEBBSA-N 0 0 435.528 3.635 40 30 IHEBRN CN1C(=O)/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc32)C(=O)NC1=S ZINC000408915821 569286736 /nfs/dbraw/zinc/28/67/36/569286736.db2.gz ZPHMGUXUMIZOIA-UDWIEESQSA-N 0 0 427.485 3.547 40 30 IHEBRN CCCNC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2C#N)C1=O ZINC000409214894 569287379 /nfs/dbraw/zinc/28/73/79/569287379.db2.gz YRCKMJSKOAQYOL-NDENLUEZSA-N 0 0 435.505 3.700 40 30 IHEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(I)o2)C1=O ZINC000009233614 569294535 /nfs/dbraw/zinc/29/45/35/569294535.db2.gz VKGFICUKVQMRBB-NTUHNPAUSA-N 0 0 436.230 3.992 40 30 IHEBRN Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225669134 569406575 /nfs/dbraw/zinc/40/65/75/569406575.db2.gz FLFCPSJQPUYWHA-QTEQDKRBSA-N 0 0 429.538 3.706 40 30 IHEBRN N#Cc1cc(N)c(N2CCN(c3ccc4c(c3)OCO4)CC2)n1Cc1ccccc1Cl ZINC000225871546 569409578 /nfs/dbraw/zinc/40/95/78/569409578.db2.gz DBRCZHIUFJKJRC-UHFFFAOYSA-N 0 0 435.915 3.699 40 30 IHEBRN O=C1c2ccccc2C(=O)N1CCOS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000226856019 569429713 /nfs/dbraw/zinc/42/97/13/569429713.db2.gz TUUURBKHJOEDFC-UHFFFAOYSA-N 0 0 434.684 3.648 40 30 IHEBRN CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218667573 569459081 /nfs/dbraw/zinc/45/90/81/569459081.db2.gz SUOWQHKOZZZXFF-LQWHRVPQSA-N 0 0 435.929 3.742 40 30 IHEBRN CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000242677013 569462044 /nfs/dbraw/zinc/46/20/44/569462044.db2.gz SUOWQHKOZZZXFF-WAOWUJCRSA-N 0 0 435.929 3.742 40 30 IHEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)n2CC)c(C#N)c1C ZINC000039973710 569482105 /nfs/dbraw/zinc/48/21/05/569482105.db2.gz WVKDCKLKXAXABB-UHFFFAOYSA-N 0 0 445.526 3.707 40 30 IHEBRN C#CCOc1ccccc1CN1CCN(c2c(F)cccc2[C@H](O)c2cccnc2)CC1 ZINC000072340667 518333981 /nfs/dbraw/zinc/33/39/81/518333981.db2.gz WUHQBFYIFXQFLQ-AREMUKBSSA-N 0 0 431.511 3.637 40 30 IHEBRN C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@@H]4C)[nH]c(=O)c32)cc1 ZINC000059816820 518646713 /nfs/dbraw/zinc/64/67/13/518646713.db2.gz AVEDABZWSJCOGQ-RLFYNMQTSA-N 0 0 435.528 3.635 40 30 IHEBRN C=CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2NC2CCCCC2)SC1=S ZINC000039729136 518829496 /nfs/dbraw/zinc/82/94/96/518829496.db2.gz RHEXXOJNRICIIB-DTQAZKPQSA-N 0 0 426.567 3.826 40 30 IHEBRN C=CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(C)c3)ccc2s1 ZINC000020447956 518932335 /nfs/dbraw/zinc/93/23/35/518932335.db2.gz WQGYHGDHZKKCLF-UHFFFAOYSA-N 0 0 430.551 3.959 40 30 IHEBRN CC(C)(O)[C@@H]1O[C@@H]2CC[C@]3(C)[C@]4(C)c5[nH]c6ccccc6c5C[C@H]4CC[C@]3(O)C2=CC1=O ZINC000071789709 519366404 /nfs/dbraw/zinc/36/64/04/519366404.db2.gz ACNHBCIZLNNLRS-HPRAZPDASA-N 0 0 435.564 3.957 40 30 in-vitro IHEBRN CC(C)(O)[C@@H]1O[C@@H]2CC[C@]3(C)[C@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@]3(O)C2=CC1=O ZINC000071789708 519366673 /nfs/dbraw/zinc/36/66/73/519366673.db2.gz ACNHBCIZLNNLRS-RHFDMOJNSA-N 0 0 435.564 3.957 40 30 in-vitro IHEBRN CC(C)NC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466467 519714129 /nfs/dbraw/zinc/71/41/29/519714129.db2.gz DCNFEUQXSDDOPL-NFIYDPBHSA-N 0 0 439.600 3.641 40 30 biogenic,in-vitro IHEBRN CC(C)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302365 519836698 /nfs/dbraw/zinc/83/66/98/519836698.db2.gz MUEVMJYSRMGBDE-HDLZPDMHSA-N 0 0 446.569 3.793 40 30 IHEBRN CCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3ccccc3Cl)C2=O)cc1 ZINC000000823253 521037287 /nfs/dbraw/zinc/03/72/87/521037287.db2.gz JHBUDXSEYRGWME-FZJZADEZSA-N 0 0 430.917 3.662 40 30 IHEBRN CCCC[C@H]1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)NC1=O ZINC000006343393 521254071 /nfs/dbraw/zinc/25/40/71/521254071.db2.gz 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C=CCN(c1ccc(C(=O)NCCOc2ccccc2C(C)(C)C)cc1)S(C)(=O)=O ZINC000223688820 557344562 /nfs/dbraw/zinc/34/45/62/557344562.db2.gz VQNLXQWVYGLMJD-UHFFFAOYSA-N 0 0 430.570 3.745 40 30 IHEBRN Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000222684647 557373861 /nfs/dbraw/zinc/37/38/61/557373861.db2.gz CAMPFYBLHKQKJE-UHFFFAOYSA-N 0 0 435.505 3.879 40 30 IHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1 ZINC000169702913 557461386 /nfs/dbraw/zinc/46/13/86/557461386.db2.gz XQXIIYDDWCIRTG-JGAQIPAXSA-N 0 0 429.488 3.780 40 30 IHEBRN CC(=O)O[C@@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2C[C@H](OC(C)=O)C3=CC(=O)CC[C@]3(C)[C@@H]12 ZINC000118924358 557494700 /nfs/dbraw/zinc/49/47/00/557494700.db2.gz QMVKBOXOOMXFOM-YPLQWTSFSA-N 0 0 430.541 3.807 40 30 IHEBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccccc2)cc1 ZINC000020239338 557519435 /nfs/dbraw/zinc/51/94/35/557519435.db2.gz ZGZGUYFTEGJBOA-UHFFFAOYSA-N 0 0 435.505 3.595 40 30 IHEBRN CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224936599 557668774 /nfs/dbraw/zinc/66/87/74/557668774.db2.gz RMYNOHOKXCTADM-UHFFFAOYSA-N 0 0 427.309 3.818 40 30 IHEBRN C=CCN1C(=O)C(=Cc2ccccc2OCC(=O)Nc2ccc(C)cc2)C(=O)NC1=S ZINC000096499242 557838507 /nfs/dbraw/zinc/83/85/07/557838507.db2.gz AJZQOVOPOMKXKZ-QGOAFFKASA-N 0 0 435.505 3.666 40 30 IHEBRN C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1)c1ccccc1 ZINC000222643692 568655964 /nfs/dbraw/zinc/65/59/64/568655964.db2.gz ABBVOULBBOJFCP-QGZVFWFLSA-N 0 0 435.505 3.615 40 30 IHEBRN C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(Cc2ccncc2)CCO1 ZINC000019016028 568852753 /nfs/dbraw/zinc/85/27/53/568852753.db2.gz WKEYWKFFLMPDLM-VWLOTQADSA-N 0 0 433.577 3.926 40 30 IHEBRN C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)c2cnccn2)C1 ZINC000019015838 568853026 /nfs/dbraw/zinc/85/30/26/568853026.db2.gz BOJXUAOZAYBMNO-VWLOTQADSA-N 0 0 446.576 3.972 40 30 IHEBRN C=CCN1CCN(C(=O)c2nccn2C)C[C@@H](Cc2cccc(-c3ccccc3C)c2)C1=O ZINC000019237447 568853780 /nfs/dbraw/zinc/85/37/80/568853780.db2.gz YMSFNMUVNZJROU-HSZRJFAPSA-N 0 0 442.563 3.725 40 30 IHEBRN C=CCN1CCN(C(=O)c2c[nH]nc2C)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O ZINC000019582417 568854446 /nfs/dbraw/zinc/85/44/46/568854446.db2.gz VIBZJYHGXYRLID-NRFANRHFSA-N 0 0 446.526 3.854 40 30 IHEBRN COc1ccc(CNC(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)cc1OC ZINC000019561230 568854624 /nfs/dbraw/zinc/85/46/24/568854624.db2.gz TUKGDWKBBQECLB-UHFFFAOYSA-N 0 0 438.487 3.614 40 30 IHEBRN COc1c(F)c(F)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)c(F)c1F ZINC000017096410 569172825 /nfs/dbraw/zinc/17/28/25/569172825.db2.gz YGRWIQXCKOINPW-UHFFFAOYSA-N 0 0 429.420 3.800 40 30 IHEBRN 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(OC)cc1 ZINC000019633938 569217364 /nfs/dbraw/zinc/21/73/64/569217364.db2.gz BPOSQZXVLJVTMY-KSWFMABOSA-N 0 0 441.524 3.650 40 30 IHEBRN 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(OC)cc1 ZINC000019633935 569217406 /nfs/dbraw/zinc/21/74/06/569217406.db2.gz BPOSQZXVLJVTMY-VTGFDGEISA-N 0 0 441.524 3.650 40 30 IHEBRN CSc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C(=O)N1CCCCC1 ZINC000026116094 569242322 /nfs/dbraw/zinc/24/23/22/569242322.db2.gz IJIDRLSNIXFJIT-UHFFFAOYSA-N 0 0 429.567 3.901 40 30 IHEBRN C=CCn1c2nnc(S[C@H](C(=O)N3CCCC3)c3ccccc3)n2c2ccccc2c1=O ZINC000009469085 569296606 /nfs/dbraw/zinc/29/66/06/569296606.db2.gz JXXBGNUNCGZTEE-FQEVSTJZSA-N 0 0 445.548 3.686 40 30 IHEBRN Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000218661585 569459020 /nfs/dbraw/zinc/45/90/20/569459020.db2.gz FLFCPSJQPUYWHA-TXTKFYIRSA-N 0 0 429.538 3.706 40 30 IHEBRN C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)/C(C)=C/C)[C@H]21 ZINC000008878430 569481241 /nfs/dbraw/zinc/48/12/41/569481241.db2.gz SRYAYZOSNMNVNQ-PONMCAOXSA-N 0 0 442.508 3.540 40 30 biogenic IHEBRN COc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(-c4cccc(C#N)c4)c23)cc1 ZINC000004237498 291370883 /nfs/dbraw/zinc/37/08/83/291370883.db2.gz FAZRPFIAVIALNG-GHTZIAJQSA-N 0 0 425.488 3.655 40 30 biogenic,in-vitro IHEBRN COc1ccc(N2CCN(C(=O)CSc3nc4ccc(C)cc4cc3C#N)CC2)cc1 ZINC000013503467 132347284 /nfs/dbraw/zinc/34/72/84/132347284.db2.gz RBHFFTSRTPOWAG-UHFFFAOYSA-N 0 0 432.549 3.864 40 30 IHEBRN C#CCOc1ccccc1CN1CCN(c2c(F)cccc2[C@@H](O)c2cccnc2)CC1 ZINC000072340668 518333666 /nfs/dbraw/zinc/33/36/66/518333666.db2.gz WUHQBFYIFXQFLQ-SANMLTNESA-N 0 0 431.511 3.637 40 30 IHEBRN C=CCSc1nnc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)s1 ZINC000223588766 519085528 /nfs/dbraw/zinc/08/55/28/519085528.db2.gz YKVSYGSXACAYRV-UHFFFAOYSA-N 0 0 440.616 3.618 40 30 IHEBRN C=CCSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1 ZINC000021583504 519091735 /nfs/dbraw/zinc/09/17/35/519091735.db2.gz MNOCIQHMJGSIAQ-UHFFFAOYSA-N 0 0 432.552 3.869 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cnn(CC)c1 ZINC000036631360 519220943 /nfs/dbraw/zinc/22/09/43/519220943.db2.gz BGLQQZGNOGGFDK-UHFFFAOYSA-N 0 0 447.362 3.841 40 30 IHEBRN C=CCn1c2nnc(S[C@H](C)c3nc(-c4cccnc4)no3)n2c2ccccc2c1=O ZINC000040028151 519273999 /nfs/dbraw/zinc/27/39/99/519273999.db2.gz OFBZLNNNNHKITH-CYBMUJFWSA-N 0 0 431.481 3.529 40 30 IHEBRN CCOC(=O)[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C=C(C)C[C@@H]1c1ccccc1 ZINC000066088808 521087349 /nfs/dbraw/zinc/08/73/49/521087349.db2.gz JWUIDNDIALQFIG-JWPHUNRDSA-N 0 0 426.538 3.942 40 30 IHEBRN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1cccc(F)c1 ZINC000020608967 521529338 /nfs/dbraw/zinc/52/93/38/521529338.db2.gz UGGJQLWLOHBGOO-PJXFJRINSA-N 0 0 429.473 3.593 40 30 IHEBRN CCn1cc(CN2C(=O)CS/C2=N\c2cnn(Cc3ccc(Cl)cc3)c2)c(C)n1 ZINC000101584699 523369126 /nfs/dbraw/zinc/36/91/26/523369126.db2.gz QUXKICFUYGUWHD-ATJXCDBQSA-N 0 0 428.949 3.873 40 30 IHEBRN CCn1ncc(-c2cc(C(F)(F)F)nc(N=NCc3ccn(CC(F)(F)F)n3)n2)c1C ZINC000252489934 523687189 /nfs/dbraw/zinc/68/71/89/523687189.db2.gz KFCFQULDIJTNAI-HCBMXOAHSA-N 0 0 446.359 3.892 40 30 IHEBRN CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O ZINC000220748544 523799211 /nfs/dbraw/zinc/79/92/11/523799211.db2.gz DQLKYOLJTIVOCD-GOSISDBHSA-N 0 0 435.933 3.598 40 30 IHEBRN O=C(CSc1nnc(NN=Cc2cccs2)[nH]1)Nc1ccc(OC(F)(F)F)cc1 ZINC000020479773 527050277 /nfs/dbraw/zinc/05/02/77/527050277.db2.gz TURVBPUIXJLLEK-DNTJNYDQSA-N 0 0 442.448 3.942 40 30 IHEBRN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(F)cc3)S2)cc1 ZINC000009059191 555508102 /nfs/dbraw/zinc/50/81/02/555508102.db2.gz NBYPWKPGDMHWHU-ZNXJRTHMSA-N 0 0 442.516 3.955 40 30 IHEBRN O=C1N/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1ccc(Br)cc1 ZINC000009059452 555508498 /nfs/dbraw/zinc/50/84/98/555508498.db2.gz YXYBBKUWTBLQPW-GDXCHIGESA-N 0 0 433.287 3.522 40 30 IHEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3OCC(N)=O)S2)cc1 ZINC000408533698 555747638 /nfs/dbraw/zinc/74/76/38/555747638.db2.gz RQGMXJVEFFRWOZ-SXGWCWSVSA-N 0 0 446.326 3.513 40 30 IHEBRN COc1cc2c(cc1OC)[C@@H]1c3ccccc3[C@](C#N)(C2)N(C(=O)c2ccccc2)[C@@H]1O ZINC000005884578 556068368 /nfs/dbraw/zinc/06/83/68/556068368.db2.gz CINWENVJZDGYQE-SKBVVQJISA-N 0 0 426.472 3.585 40 30 IHEBRN CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1 ZINC000408677376 556070018 /nfs/dbraw/zinc/07/00/18/556070018.db2.gz CJUMBOIJUQCIDQ-UHFFFAOYSA-N 0 0 429.567 3.514 40 30 IHEBRN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000408728537 556165580 /nfs/dbraw/zinc/16/55/80/556165580.db2.gz OHPFMPSXCRLEPV-QQNJPBSNSA-N 0 0 438.439 3.653 40 30 IHEBRN CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000408728878 556168310 /nfs/dbraw/zinc/16/83/10/556168310.db2.gz VVUGTOCDOOGDCD-URFUVCHWSA-N 0 0 438.439 3.519 40 30 IHEBRN COc1cc([C@H]2NC(=S)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408731162 556183152 /nfs/dbraw/zinc/18/31/52/556183152.db2.gz KWEYQRJZGZIUAE-OAQYLSRUSA-N 0 0 441.509 3.906 40 30 IHEBRN COc1nc(N=NCc2ccccc2C(=O)Oc2ccccc2)nc(N2CCCCC2)n1 ZINC000016248173 556594229 /nfs/dbraw/zinc/59/42/29/556594229.db2.gz YYFAVBFDVQRKGL-LFVJCYFKSA-N 0 0 432.484 3.536 40 30 IHEBRN C=CCN(CC=C)CN1c2ccccc2/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000016249073 556594533 /nfs/dbraw/zinc/59/45/33/556594533.db2.gz KMHRQGIGJHANDZ-SOYKGTTHSA-N 0 0 441.535 3.583 40 30 IHEBRN C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)s1 ZINC000224382770 556623294 /nfs/dbraw/zinc/62/32/94/556623294.db2.gz BODDXSDJLVFGPR-CYBMUJFWSA-N 0 0 447.007 3.653 40 30 IHEBRN C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cc(C)ccc2C)S(C)(=O)=O)s1 ZINC000225634583 556682883 /nfs/dbraw/zinc/68/28/83/556682883.db2.gz OUEWLVUMOHBIGM-CQSZACIVSA-N 0 0 440.616 3.616 40 30 IHEBRN COc1ccc([C@@H](C#N)c2cncc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1OC ZINC000001099471 556750380 /nfs/dbraw/zinc/75/03/80/556750380.db2.gz NAGPRRJHKIHNOA-HXUWFJFHSA-N 0 0 433.487 3.615 40 30 IHEBRN COc1ccc2cc(C#N)c(SCC(=O)N3CCN(c4ccccc4OC)CC3)nc2c1 ZINC000001354700 556782061 /nfs/dbraw/zinc/78/20/61/556782061.db2.gz HUQYCHPFIRZYTL-UHFFFAOYSA-N 0 0 448.548 3.565 40 30 IHEBRN COc1cc(OC)cc(C(=O)N2CCN(c3nc4cc(C)c(C)cc4cc3C#N)CC2)c1 ZINC000001360222 556787417 /nfs/dbraw/zinc/78/74/17/556787417.db2.gz NYYMZCMLDMKWQM-UHFFFAOYSA-N 0 0 430.508 3.703 40 30 IHEBRN CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2C)cc1 ZINC000408776673 556847656 /nfs/dbraw/zinc/84/76/56/556847656.db2.gz PYTGHXMVHFQQAH-BUVRLJJBSA-N 0 0 439.537 3.892 40 30 IHEBRN CN1C(=O)S/C(=C\c2cc(Br)c(OCC#N)c(Br)c2)C1=O ZINC000408819799 556865676 /nfs/dbraw/zinc/86/56/76/556865676.db2.gz RWSFQUAMLADDSC-POHAHGRESA-N 0 0 432.093 3.780 40 30 IHEBRN CCCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)S/C1=N\c1ccc(C)cc1 ZINC000408912999 556887325 /nfs/dbraw/zinc/88/73/25/556887325.db2.gz OXXUSPUQEAHEBS-UHCYRAGWSA-N 0 0 439.537 3.882 40 30 IHEBRN CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)S/C1=N\c1cc(C)ccc1C ZINC000408914798 556889754 /nfs/dbraw/zinc/88/97/54/556889754.db2.gz XUUULLUSIZQCQA-GYOQDEGTSA-N 0 0 439.537 3.800 40 30 IHEBRN C/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)N1C ZINC000408930247 556894054 /nfs/dbraw/zinc/89/40/54/556894054.db2.gz UOYHEFUGGSFNFZ-GTXWLNMASA-N 0 0 425.510 3.553 40 30 IHEBRN CCOC(=O)COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br ZINC000408930837 556894499 /nfs/dbraw/zinc/89/44/99/556894499.db2.gz CRMPGWCUBSPQIM-OEAKJJBVSA-N 0 0 447.329 3.978 40 30 IHEBRN CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC ZINC000408965769 556902573 /nfs/dbraw/zinc/90/25/73/556902573.db2.gz LVTTWJDKBZCZCJ-XDHOZWIPSA-N 0 0 426.494 3.837 40 30 IHEBRN COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccccc1C ZINC000409013072 556918966 /nfs/dbraw/zinc/91/89/66/556918966.db2.gz MDPNKCGMOMPISC-VULFUBBASA-N 0 0 443.459 3.651 40 30 IHEBRN C#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O ZINC000409016426 556921326 /nfs/dbraw/zinc/92/13/26/556921326.db2.gz STPNZSUAJMFYHG-PXLXIMEGSA-N 0 0 439.471 3.692 40 30 IHEBRN C#CCOc1ccc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1Cl ZINC000409081508 556947702 /nfs/dbraw/zinc/94/77/02/556947702.db2.gz PRXSDKOIOCFNQW-VBKFSLOCSA-N 0 0 433.913 3.700 40 30 IHEBRN N#CCOc1ccc(Br)cc1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O ZINC000409092600 556949322 /nfs/dbraw/zinc/94/93/22/556949322.db2.gz VPRICXRLTAZSTO-MLJKTZRHSA-N 0 0 439.356 3.732 40 30 IHEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409094595 556950054 /nfs/dbraw/zinc/95/00/54/556950054.db2.gz FHRXLDOBBPIQKD-ZMOGYAJESA-N 0 0 435.440 3.770 40 30 IHEBRN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Cl ZINC000409100145 556955220 /nfs/dbraw/zinc/95/52/20/556955220.db2.gz SSJSPFXSEIAMMA-RIYZIHGNSA-N 0 0 428.293 3.993 40 30 IHEBRN C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1Br ZINC000409128206 556966284 /nfs/dbraw/zinc/96/62/84/556966284.db2.gz DWNXGDBZCXKVHM-ATVHPVEESA-N 0 0 441.306 3.861 40 30 IHEBRN CCOC(=O)c1c(/N=C/c2ccc(OCC(N)=O)c(OCC)c2)sc2c1CCCC2 ZINC000409198979 556994715 /nfs/dbraw/zinc/99/47/15/556994715.db2.gz AOFFCQOHQPKOCR-WYMPLXKRSA-N 0 0 430.526 3.817 40 30 IHEBRN C=CCc1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc(OC)c1O ZINC000409202387 557001280 /nfs/dbraw/zinc/00/12/80/557001280.db2.gz QGPJFLDYXDTIDV-XYGWBWBKSA-N 0 0 445.527 3.526 40 30 IHEBRN CC(=O)Nc1cccc(NC(=O)CSc2nnc(NN=Cc3ccc(Cl)cc3)[nH]2)c1 ZINC000020310199 557007439 /nfs/dbraw/zinc/00/74/39/557007439.db2.gz OUOYWKJATFIOSS-UFFVCSGVSA-N 0 0 443.920 3.593 40 30 IHEBRN CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(N)=O)cc2)C2=C1CC(C)(C)CC2=O ZINC000409225702 557013825 /nfs/dbraw/zinc/01/38/25/557013825.db2.gz NWSBECIZGCISEM-UHFFFAOYSA-N 0 0 436.552 3.866 40 30 IHEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O ZINC000409280956 557046839 /nfs/dbraw/zinc/04/68/39/557046839.db2.gz CGWMQRWOMYYYPT-UHFFFAOYSA-N 0 0 437.091 3.818 40 30 IHEBRN C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409296294 557053523 /nfs/dbraw/zinc/05/35/23/557053523.db2.gz SSGFICXQNJHLDR-UHFFFAOYSA-N 0 0 443.257 3.823 40 30 IHEBRN NC(=O)COc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409299265 557054950 /nfs/dbraw/zinc/05/49/50/557054950.db2.gz RVNILFIPMHCXEL-UHFFFAOYSA-N 0 0 438.915 3.844 40 30 IHEBRN C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(CC)cc1 ZINC000409328377 557062610 /nfs/dbraw/zinc/06/26/10/557062610.db2.gz TYTRTNRRAUZRKF-UHFFFAOYSA-N 0 0 449.580 3.996 40 30 IHEBRN C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000409330101 557064789 /nfs/dbraw/zinc/06/47/89/557064789.db2.gz IOJDHJDRYPAGKB-ZWKOTPCHSA-N 0 0 449.580 3.925 40 30 IHEBRN C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1 ZINC000409342083 557069657 /nfs/dbraw/zinc/06/96/57/557069657.db2.gz DERNTDBHKKLXLF-UHFFFAOYSA-N 0 0 441.944 3.778 40 30 IHEBRN Cc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc2n1-c1ccc([N+](=O)[O-])cn1 ZINC000409348734 557076877 /nfs/dbraw/zinc/07/68/77/557076877.db2.gz SKUDHHXGUGDIJM-UHFFFAOYSA-N 0 0 440.419 3.540 40 30 IHEBRN COC(=O)COc1c(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cccc1OC ZINC000409403064 557101712 /nfs/dbraw/zinc/10/17/12/557101712.db2.gz KNSKLSZJBBAFHC-UHFFFAOYSA-N 0 0 443.459 3.506 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1-c1ccccc1O ZINC000409412519 557108781 /nfs/dbraw/zinc/10/87/81/557108781.db2.gz RTGIAEWVDAFPJB-UHFFFAOYSA-N 0 0 429.433 3.615 40 30 IHEBRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(Cl)c1Cl ZINC000002344707 557129563 /nfs/dbraw/zinc/12/95/63/557129563.db2.gz JCZDARBYPLNALI-CQSZACIVSA-N 0 0 440.286 3.556 40 30 IHEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC=CC2N(C)c3ccccc3C2(C)C)nc1 ZINC000007785133 557220299 /nfs/dbraw/zinc/22/02/99/557220299.db2.gz YYLUDAWHOZHWDE-WBRUJLFDSA-N 0 0 427.574 3.821 40 30 IHEBRN Cc1ccc(S(=O)(=O)O[C@H](C)CC[C@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000100239627 557254504 /nfs/dbraw/zinc/25/45/04/557254504.db2.gz SNJPXWHJRLGQKM-HDICACEKSA-N 0 0 426.556 3.971 40 30 IHEBRN O=C1ON=C(c2ccccc2)/C1=C1\c2ccccc2N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000100288086 557256555 /nfs/dbraw/zinc/25/65/55/557256555.db2.gz NVCINMXFQWKULE-MRCUWXFGSA-N 0 0 425.400 3.856 40 30 IHEBRN Cc1cc(C)cc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101309408 557287911 /nfs/dbraw/zinc/28/79/11/557287911.db2.gz LPWKAENCBFYLIM-ANUZPMASSA-N 0 0 428.579 3.538 40 30 IHEBRN Cc1cc(C)cc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101309385 557287923 /nfs/dbraw/zinc/28/79/23/557287923.db2.gz LJZLHCFNFFZWAL-YMYHBSLRSA-N 0 0 448.997 3.801 40 30 IHEBRN CCC(CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104251640 557323247 /nfs/dbraw/zinc/32/32/47/557323247.db2.gz AUHPJQIBIFQCID-BUOZRGFLSA-N 0 0 446.336 3.595 40 30 IHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F ZINC000033834246 557370814 /nfs/dbraw/zinc/37/08/14/557370814.db2.gz KDXHMEZVUDMKTE-HNDQOOCDSA-N 0 0 429.488 3.780 40 30 IHEBRN C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1 ZINC000223920390 557390912 /nfs/dbraw/zinc/39/09/12/557390912.db2.gz AWNHLRKAEOLSAV-UHFFFAOYSA-N 0 0 435.505 3.656 40 30 IHEBRN CCO[C@]1(C)OCC(=O)[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(=O)C[C@@]32C)O1 ZINC000118915818 557459573 /nfs/dbraw/zinc/45/95/73/557459573.db2.gz KPMVTEIRVTYPFF-ZXTWGSGWSA-N 0 0 428.525 3.538 40 30 IHEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccccc3[N+](=O)[O-])c2c1 ZINC000015920409 557466651 /nfs/dbraw/zinc/46/66/51/557466651.db2.gz LTDVSADXAQKRKG-NRFANRHFSA-N 0 0 435.436 3.612 40 30 IHEBRN C=CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)ccc2s1 ZINC000028208888 557651632 /nfs/dbraw/zinc/65/16/32/557651632.db2.gz WXUKCPNZZNBJAK-UHFFFAOYSA-N 0 0 446.550 3.659 40 30 IHEBRN Cc1nnc(SCc2ccccc2)n1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000059489977 557826140 /nfs/dbraw/zinc/82/61/40/557826140.db2.gz GQFWJPKHKAZWQH-HYARGMPZSA-N 0 0 438.513 3.506 40 30 IHEBRN Cc1nnc(SCc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000059489969 557826142 /nfs/dbraw/zinc/82/61/42/557826142.db2.gz LEPNUBIASXDNNA-HYARGMPZSA-N 0 0 438.513 3.506 40 30 IHEBRN CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000059535926 557827487 /nfs/dbraw/zinc/82/74/87/557827487.db2.gz FKEOPEOPCPMEMJ-LSHDLFTRSA-N 0 0 440.338 3.994 40 30 IHEBRN C=CC(C)(C)c1[nH]c2cc3c(cc2c1C[C@H]1NC(=O)[C@H]2CCCN2C1=O)C=CC(C)(C)O3 ZINC000031161089 560090461 /nfs/dbraw/zinc/09/04/61/560090461.db2.gz GKEMOLJYROWHLA-WOJBJXKFSA-N 0 0 433.552 3.848 40 30 biogenic,in-vitro IHEBRN COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O ZINC000003148634 562932577 /nfs/dbraw/zinc/93/25/77/562932577.db2.gz IFGPRLKBEQJZAK-NGYBGAFCSA-N 0 0 441.079 3.846 40 30 IHEBRN COc1cc2c(cc1CN1CCC[C@@H]1c1ccnc(Nc3ccc(C#N)nc3)n1)OCO2 ZINC000585293026 568632944 /nfs/dbraw/zinc/63/29/44/568632944.db2.gz CATDRZPBHYINJE-LJQANCHMSA-N 0 0 430.468 3.561 40 30 IHEBRN OCCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(C(F)(F)F)n1 ZINC000328980352 568808331 /nfs/dbraw/zinc/80/83/31/568808331.db2.gz GLGPYOJOBYKPEX-UHFFFAOYSA-N 0 0 434.262 3.525 40 30 IHEBRN C#CCN1c2ccc(Br)cc2[C@]2(c3[nH]c4ccccc4c3CCN2C(C)=O)C1=O ZINC000013635566 568824122 /nfs/dbraw/zinc/82/41/22/568824122.db2.gz IKEFLAFXOTVNSW-QHCPKHFHSA-N 0 0 448.320 3.558 40 30 IHEBRN C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)s1 ZINC000016008462 568828892 /nfs/dbraw/zinc/82/88/92/568828892.db2.gz VZZPARYTZSZVHZ-UHFFFAOYSA-N 0 0 438.600 3.552 40 30 IHEBRN C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2csc(C)c2)C1 ZINC000019571610 568854436 /nfs/dbraw/zinc/85/44/36/568854436.db2.gz WJVKIFXMTMXNAS-SANMLTNESA-N 0 0 443.572 3.943 40 30 IHEBRN C=CCOc1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1 ZINC000030940620 568865839 /nfs/dbraw/zinc/86/58/39/568865839.db2.gz HHPBEZXSQDJLTQ-NRFANRHFSA-N 0 0 444.553 3.715 40 30 IHEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NC2CCCCCCC2)S1(=O)=O ZINC000219197378 568884777 /nfs/dbraw/zinc/88/47/77/568884777.db2.gz JYXBBHUENZMOFR-UHFFFAOYSA-N 0 0 448.585 4.000 40 30 IHEBRN N#Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102758753 568888896 /nfs/dbraw/zinc/88/88/96/568888896.db2.gz WJEDZALXCNGPBU-FDFHNCONSA-N 0 0 440.415 3.518 40 30 IHEBRN C=C([C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC)[N@@H+]1Cc2ccccc2C[C@H]1C(=O)[O-] ZINC000584577499 568897396 /nfs/dbraw/zinc/89/73/96/568897396.db2.gz JOEDXJHZLPVKRX-NWVWQQAFSA-N 0 0 436.552 3.554 40 30 IHEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)[C@H]2C[C@H]2C)CCO1 ZINC000253592604 569208952 /nfs/dbraw/zinc/20/89/52/569208952.db2.gz XFZLZBBHEHJTSB-LZECLLPCSA-N 0 0 436.527 3.591 40 30 IHEBRN C#CCOc1ccc(Br)cc1C(=S)N1CCN(Cc2ccccc2)CC1 ZINC000033761785 569246622 /nfs/dbraw/zinc/24/66/22/569246622.db2.gz BAPLZFVKDLXYDW-UHFFFAOYSA-N 0 0 429.383 3.954 40 30 IHEBRN N#Cc1ccccc1COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O ZINC000106381823 569250478 /nfs/dbraw/zinc/25/04/78/569250478.db2.gz BOYKMCLAOBCQQH-FYJGNVAPSA-N 0 0 447.516 3.796 40 30 IHEBRN CC(=O)Nc1ccc(-c2nc(SCC(=O)Nc3cc(Cl)ccc3C#N)n[nH]2)cc1 ZINC000408639485 569286498 /nfs/dbraw/zinc/28/64/98/569286498.db2.gz XVZXJZREQKNILN-UHFFFAOYSA-N 0 0 426.889 3.686 40 30 IHEBRN COc1cccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccc(C#N)cc3)C2=O)c1 ZINC000002452803 569304894 /nfs/dbraw/zinc/30/48/94/569304894.db2.gz HKOMONGSAWTIIM-ZLNRFVROSA-N 0 0 425.444 3.618 40 30 IHEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccsc1 ZINC000019857893 569330721 /nfs/dbraw/zinc/33/07/21/569330721.db2.gz NAENSSYXXUOWNC-KKXDTOCCSA-N 0 0 443.546 3.743 40 30 IHEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(F)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225671029 569402294 /nfs/dbraw/zinc/40/22/94/569402294.db2.gz IIECWERMUFMHTP-NNMXDRDESA-N 0 0 433.501 3.536 40 30 IHEBRN N#Cc1ccc(Nc2cnc([C@H]3CCCCN3Cc3cnn(C4CCCC4)c3)cn2)cn1 ZINC000585294869 569583118 /nfs/dbraw/zinc/58/31/18/569583118.db2.gz VSFKVTMRZINJNX-HSZRJFAPSA-N 0 0 428.544 4.526 40 30 IHEBRN COCCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCc2ccc(C#N)cc2)C[C@H]1C(C)C ZINC000030882004 291368388 /nfs/dbraw/zinc/36/83/88/291368388.db2.gz STQLXKQMWZYICQ-VABKMULXSA-N 0 0 425.573 3.572 40 30 biogenic,in-vitro IHEBRN C=CCN(c1ccc(I)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225024487 518813113 /nfs/dbraw/zinc/81/31/13/518813113.db2.gz OXCSNZSISVNABA-UHFFFAOYSA-N 0 0 444.250 3.581 40 30 IHEBRN C=CCN1CCN(C(=O)c2nccn2C)C[C@H](Cc2ccccc2-c2ccc(C)cc2)C1=O ZINC000072391050 518865406 /nfs/dbraw/zinc/86/54/06/518865406.db2.gz YRYQADHYXXLJSC-QHCPKHFHSA-N 0 0 442.563 3.725 40 30 IHEBRN C=CCN1CCN(C(=O)c2ccccn2)[C@@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O ZINC000072351470 518866510 /nfs/dbraw/zinc/86/65/10/518866510.db2.gz ZUVMBXXAABERPO-VWLOTQADSA-N 0 0 441.531 3.839 40 30 IHEBRN C=CCOc1ccc(NC(=O)[C@H](CC)N(c2ccc(OCC)cc2)S(C)(=O)=O)cc1 ZINC000220674563 519038983 /nfs/dbraw/zinc/03/89/83/519038983.db2.gz LOXAFDRCIXAPRC-NRFANRHFSA-N 0 0 432.542 3.833 40 30 IHEBRN C=CCn1cc(C[NH+]2CCC(C[C@@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)[O-])CC2)c(C)n1 ZINC000072389702 519276904 /nfs/dbraw/zinc/27/69/04/519276904.db2.gz IRLFGTPLJNXIJV-NRFANRHFSA-N 0 0 440.519 3.767 40 30 IHEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC=C(Br)Cc2ccccc2)nc1 ZINC000009981091 520797545 /nfs/dbraw/zinc/79/75/45/520797545.db2.gz RJPZBTAXVFTVKQ-WMODRVCGSA-N 0 0 437.363 3.946 40 30 IHEBRN CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(OCC)cc1 ZINC000012411779 521276679 /nfs/dbraw/zinc/27/66/79/521276679.db2.gz WXGQZUHJFQKJAR-DCLXLUIPSA-N 0 0 433.504 3.879 40 30 IHEBRN CCOc1ccccc1NC(=S)NCCNc1nc2cc3c(cc2cc1C#N)OCO3 ZINC000035311334 521552219 /nfs/dbraw/zinc/55/22/19/521552219.db2.gz RVLNMJSSOYRNLC-UHFFFAOYSA-N 0 0 435.509 3.632 40 30 IHEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000095116741 523566226 /nfs/dbraw/zinc/56/62/26/523566226.db2.gz SELZBMCSCFSOGW-NRFANRHFSA-N 0 0 445.431 3.777 40 30 IHEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000095116740 523566701 /nfs/dbraw/zinc/56/67/01/523566701.db2.gz SELZBMCSCFSOGW-OAQYLSRUSA-N 0 0 445.431 3.777 40 30 IHEBRN Cc1cc(C)cc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101309378 524410878 /nfs/dbraw/zinc/41/08/78/524410878.db2.gz HWHRNPAXQMGYDI-SJYAKKJOSA-N 0 0 448.997 3.801 40 30 IHEBRN Cc1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000101318184 524917071 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ZINC000409127466 556966034 /nfs/dbraw/zinc/96/60/34/556966034.db2.gz CSXRCHNMQRGSLK-OAQYLSRUSA-N 0 0 430.460 3.601 40 30 IHEBRN C#CCOc1c(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Br)cc1OC ZINC000409195881 556994189 /nfs/dbraw/zinc/99/41/89/556994189.db2.gz RQFFALGMXJHYGZ-GZTJUZNOSA-N 0 0 441.281 3.563 40 30 IHEBRN CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3[C@H](OC(C)=O)C[C@]4(C)[C@H](C(C)=O)CC[C@H]4[C@H]3C[C@@H]3O[C@@]32C1 ZINC000257349404 557010362 /nfs/dbraw/zinc/01/03/62/557010362.db2.gz NYTQPMDIIMFGFG-LVMOQBGBSA-N 0 0 432.557 3.839 40 30 IHEBRN C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)N2CCCC[C@H]2C)C1=O ZINC000409216557 557011439 /nfs/dbraw/zinc/01/14/39/557011439.db2.gz JIPDDSLBKUCTKK-IIMQCXAKSA-N 0 0 432.929 3.789 40 30 IHEBRN NC(=O)COc1c(Cl)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Cl ZINC000409217245 557012127 /nfs/dbraw/zinc/01/21/27/557012127.db2.gz APQFRUSSJVBKHX-UHFFFAOYSA-N 0 0 436.291 3.986 40 30 IHEBRN CCN1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)S/C1=N/c1ccc(OC)cc1 ZINC000409231797 557023543 /nfs/dbraw/zinc/02/35/43/557023543.db2.gz KUDYGQHGJQYSGS-FCQQVYGVSA-N 0 0 427.438 3.956 40 30 IHEBRN CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)cc2)S/C1=N/c1ccc(OC)cc1 ZINC000409248099 557029272 /nfs/dbraw/zinc/02/92/72/557029272.db2.gz JXPZAAPWQQLHHO-PIJRJAKLSA-N 0 0 426.494 3.871 40 30 IHEBRN C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1O ZINC000409279515 557046070 /nfs/dbraw/zinc/04/60/70/557046070.db2.gz HYDYYZWFRZTKTK-UHFFFAOYSA-N 0 0 428.286 3.792 40 30 IHEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc(F)c1 ZINC000409343151 557070661 /nfs/dbraw/zinc/07/06/61/557070661.db2.gz HPSBZGNJTGDWRN-UHFFFAOYSA-N 0 0 434.383 3.611 40 30 IHEBRN COc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC#N ZINC000409348398 557076503 /nfs/dbraw/zinc/07/65/03/557076503.db2.gz SMYJHOIKZGWUHX-GZTJUZNOSA-N 0 0 427.463 3.912 40 30 IHEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000409355623 557081707 /nfs/dbraw/zinc/08/17/07/557081707.db2.gz DKIIQWOMPOEWGS-UHFFFAOYSA-N 0 0 434.383 3.611 40 30 IHEBRN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C)c1 ZINC000409346110 557082244 /nfs/dbraw/zinc/08/22/44/557082244.db2.gz MPYYEABRUDLGKT-UHFFFAOYSA-N 0 0 435.553 3.742 40 30 IHEBRN N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1 ZINC000409363974 557083309 /nfs/dbraw/zinc/08/33/09/557083309.db2.gz KMECVUCFYNLHGO-MFOYZWKCSA-N 0 0 429.404 3.542 40 30 IHEBRN CC[C@H](C)Oc1cc(Br)c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC ZINC000409357105 557084442 /nfs/dbraw/zinc/08/44/42/557084442.db2.gz ITNVJACCAMMFRF-LBPRGKRZSA-N 0 0 446.301 3.933 40 30 IHEBRN CC(=O)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1[N+](=O)[O-] ZINC000409406046 557106522 /nfs/dbraw/zinc/10/65/22/557106522.db2.gz PSNWVGKCVYVWCV-UHFFFAOYSA-N 0 0 428.404 3.779 40 30 IHEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000101190073 557121889 /nfs/dbraw/zinc/12/18/89/557121889.db2.gz VSKGVJRVHSIYHY-UHFFFAOYSA-N 0 0 440.525 3.791 40 30 IHEBRN CCCC[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O ZINC000006172874 557147514 /nfs/dbraw/zinc/14/75/14/557147514.db2.gz AIRFQCNXBBRVAM-ALDSOSFCSA-N 0 0 431.539 3.566 40 30 IHEBRN CCOc1ccc(NC(=O)COC(=O)CO/N=C2\c3ccccc3[C@H]3C=CC=C[C@H]23)cc1 ZINC000097995870 557188274 /nfs/dbraw/zinc/18/82/74/557188274.db2.gz FDLKESGTDGEYTL-FOWCMLCZSA-N 0 0 432.476 3.827 40 30 IHEBRN COc1cc(CC/N=C/c2ccccc2OC)c(OC)cc1I ZINC000095705055 557237179 /nfs/dbraw/zinc/23/71/79/557237179.db2.gz XFKJLNFJWQOJQL-UDWIEESQSA-N 0 0 425.266 3.979 40 30 in-vitro IHEBRN C=CCOc1cccc(NC(=O)[C@H](CC)N(c2ccc(OCC)cc2)S(C)(=O)=O)c1 ZINC000220674714 557239069 /nfs/dbraw/zinc/23/90/69/557239069.db2.gz YYOBDRHHAXOBPD-NRFANRHFSA-N 0 0 432.542 3.833 40 30 IHEBRN O=[N+]([O-])c1ccc(N=NC[C@@H]2C=CC(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])=CC2)nc1 ZINC000100217954 557248369 /nfs/dbraw/zinc/24/83/69/557248369.db2.gz FUHZCEFAYTXAAR-HMASQMOLSA-N 0 0 426.345 3.743 40 30 IHEBRN COc1cc(C=Nn2c(C)n[nH]c2=S)ccc1OCC(=O)Nc1ccccc1Cl ZINC000057619048 557255583 /nfs/dbraw/zinc/25/55/83/557255583.db2.gz 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IHEBRN CN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000226036108 557801882 /nfs/dbraw/zinc/80/18/82/557801882.db2.gz HKTKAFSUJOTAMA-UHFFFAOYSA-N 0 0 438.336 3.808 40 30 IHEBRN CC(N=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)c1c[nH]c2ccccc21 ZINC000059417923 557822980 /nfs/dbraw/zinc/82/29/80/557822980.db2.gz FHOSICXKWOXKOY-MUFRIFMGSA-N 0 0 428.500 3.769 40 30 IHEBRN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000000864446 557838487 /nfs/dbraw/zinc/83/84/87/557838487.db2.gz SDYAYMNXLHAUMU-XMSQKQJNSA-N 0 0 437.492 3.770 40 30 IHEBRN Cc1sc(NC(=O)CSc2nnc(COc3ccccc3C)n2C)c(C#N)c1C ZINC000000933587 568637975 /nfs/dbraw/zinc/63/79/75/568637975.db2.gz HMXDGBLDCQQYCM-UHFFFAOYSA-N 0 0 427.555 3.983 40 30 IHEBRN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218224030 568740748 /nfs/dbraw/zinc/74/07/48/568740748.db2.gz BVQFFRJVCHXGGN-BJLQDIEVSA-N 0 0 448.338 3.770 40 30 IHEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)[C@H]2CCCO2)C1 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ZLXFCCAYXJUSTG-XMMPIXPASA-N 0 0 448.425 3.717 40 30 IHEBRN C=CC(C)(C)c1[nH]c2cc3c(cc2c1C[C@@H]1NC(=O)C2=CCCN2C1=O)C=CC(C)(C)O3 ZINC000044606414 518681867 /nfs/dbraw/zinc/68/18/67/518681867.db2.gz OFQKTZRDRXZBON-IBGZPJMESA-N 0 0 431.536 3.973 40 30 biogenic,in-vitro IHEBRN C=CC(C)(C)c1[nH]c2cc3c(cc2c1C[C@@H]1NC(=O)[C@H]2CCCN2C1=O)C=CC(C)(C)O3 ZINC000031161085 518682801 /nfs/dbraw/zinc/68/28/01/518682801.db2.gz GKEMOLJYROWHLA-VQTJNVASSA-N 0 0 433.552 3.848 40 30 biogenic,in-vitro IHEBRN C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1C ZINC000013506224 518732371 /nfs/dbraw/zinc/73/23/71/518732371.db2.gz ULTDJATXDLRXKS-QFIPXVFZSA-N 0 0 439.581 3.601 40 30 IHEBRN C=CCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCC)cc1 ZINC000002729241 518852734 /nfs/dbraw/zinc/85/27/34/518852734.db2.gz GBKJJMAVFZJTTA-LJQANCHMSA-N 0 0 427.501 3.741 40 30 IHEBRN C=CCN1CCN(C(=O)Cc2cccnc2)[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000072351506 518862273 /nfs/dbraw/zinc/86/22/73/518862273.db2.gz YVYYTGKYTUKDIE-QFIPXVFZSA-N 0 0 431.561 3.821 40 30 IHEBRN C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccc(OC)c(OC)c1 ZINC000032604102 519207527 /nfs/dbraw/zinc/20/75/27/519207527.db2.gz XPUAPRULHJUWOU-UHFFFAOYSA-N 0 0 438.553 3.865 40 30 IHEBRN CCN(CC)c1ccc(NC(=O)CSc2nnc(NN=Cc3ccccc3O)[nH]2)cc1 ZINC000020608681 520914494 /nfs/dbraw/zinc/91/44/94/520914494.db2.gz FAEGLKFFTJWAEL-LPYMAVHISA-N 0 0 439.545 3.533 40 30 IHEBRN COc1cc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)ccc1O ZINC000013059421 522951751 /nfs/dbraw/zinc/95/17/51/522951751.db2.gz BYLDLPGWHIMRGT-FATZIPQQSA-N 0 0 433.508 3.957 40 30 IHEBRN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1 ZINC000019634087 524008250 /nfs/dbraw/zinc/00/82/50/524008250.db2.gz YDPREGGQZUTJRB-KSWFMABOSA-N 0 0 441.524 3.650 40 30 IHEBRN CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)N2CC)cc1 ZINC000008834146 524009411 /nfs/dbraw/zinc/00/94/11/524009411.db2.gz SSAPWMAAZMLNAS-RORWIDQYSA-N 0 0 445.522 3.838 40 30 IHEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(C)C)c1 ZINC000032507971 524336184 /nfs/dbraw/zinc/33/61/84/524336184.db2.gz XYKCPPUWHCKSGQ-KDAGDKNYSA-N 0 0 442.606 3.963 40 30 IHEBRN N#CCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 ZINC000226052553 526483576 /nfs/dbraw/zinc/48/35/76/526483576.db2.gz YJIUQCQUGBWMSM-UHFFFAOYSA-N 0 0 447.560 3.845 40 30 IHEBRN O=[N+]([O-])c1ccc(Cl)c(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1 ZINC000013563504 527355469 /nfs/dbraw/zinc/35/54/69/527355469.db2.gz CLCMJUAVHLCJLF-HMAPJEAMSA-N 0 0 444.927 3.860 40 30 IHEBRN COc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(\C)c3ccc(Cl)cc3)S2)cc1 ZINC000009059194 555508128 /nfs/dbraw/zinc/50/81/28/555508128.db2.gz KVWLISQWCUPDEW-VJUVOTIISA-N 0 0 430.917 3.689 40 30 IHEBRN CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1 ZINC000100213083 555718396 /nfs/dbraw/zinc/71/83/96/555718396.db2.gz JDPCIBBAUGXNEA-BIBRTQAFSA-N 0 0 429.473 3.593 40 30 IHEBRN C=CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1Cl ZINC000408570126 555913289 /nfs/dbraw/zinc/91/32/89/555913289.db2.gz ZQIJFKGYSLCOSM-NQAVQENRSA-N 0 0 439.899 3.959 40 30 IHEBRN O=[N+]([O-])c1ccccc1-c1ccc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)o1 ZINC000408725102 556157090 /nfs/dbraw/zinc/15/70/90/556157090.db2.gz CUUPEIFCJZNYCF-HZHRSRAPSA-N 0 0 448.487 3.686 40 30 IHEBRN COC(=O)c1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1 ZINC000408730879 556186303 /nfs/dbraw/zinc/18/63/03/556186303.db2.gz VDEKZYNCROTVGK-PCLIKHOPSA-N 0 0 434.517 3.971 40 30 IHEBRN C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000012042530 556391547 /nfs/dbraw/zinc/39/15/47/556391547.db2.gz UWNSFKZVQSPLFW-GKVQKNEHSA-N 0 0 428.535 3.851 40 30 IHEBRN N#CCCN(CCC#N)Cc1c(O)c(O)c(CN(CCC#N)CCC#N)c2ccccc21 ZINC000031342800 556522246 /nfs/dbraw/zinc/52/22/46/556522246.db2.gz UUWDNSITWXTZIY-UHFFFAOYSA-N 0 0 430.512 3.510 40 30 IHEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504270 556538689 /nfs/dbraw/zinc/53/86/89/556538689.db2.gz GQGMMKAPLMMHPJ-QZDOXPCSSA-N 0 0 430.551 3.880 40 30 IHEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C ZINC000032508478 556540145 /nfs/dbraw/zinc/54/01/45/556540145.db2.gz PKKGOHXQSNKSMX-YTCPRFGJSA-N 0 0 437.631 3.633 40 30 IHEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000032635336 556543502 /nfs/dbraw/zinc/54/35/02/556543502.db2.gz FHJPXKFRYHSWLX-WYTBLWCZSA-N 0 0 441.361 3.909 40 30 IHEBRN C=CCN(Cc1ccc(C(=O)NC(C)(C)CC)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224485154 556629567 /nfs/dbraw/zinc/62/95/67/556629567.db2.gz VEUBFUIDLHTQSE-UHFFFAOYSA-N 0 0 430.570 3.991 40 30 IHEBRN Cc1cc(/N=C\c2c(O)c(C)ncc2CO)c(/N=C\c2c(O)c(C)ncc2CO)cc1C ZINC000016940658 556649326 /nfs/dbraw/zinc/64/93/26/556649326.db2.gz ZEFZDHLZQBSZLT-WYFABWFGSA-N 0 0 434.496 3.607 40 30 IHEBRN C#C[C@@]1(OC(C)=O)CC[C@@H]2[C@H]3CCc4cc(OC(C)=O)ccc4[C@@H]3[C@H](OC(C)=O)C[C@]21C ZINC000006074024 556827981 /nfs/dbraw/zinc/82/79/81/556827981.db2.gz IRONMSIMOFXUGZ-JMLBKQIVSA-N 0 0 438.520 3.945 40 30 IHEBRN C#CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)cc1OCC ZINC000006600541 556837727 /nfs/dbraw/zinc/83/77/27/556837727.db2.gz RSYCLDRYLVHZHU-HSZRJFAPSA-N 0 0 433.508 3.981 40 30 IHEBRN COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)c(OC)c1 ZINC000408783994 556855454 /nfs/dbraw/zinc/85/54/54/556855454.db2.gz QCBLKQLVAOOJSN-WYMPLXKRSA-N 0 0 441.871 3.956 40 30 IHEBRN CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(C)cc3)o2)cc1 ZINC000408789580 556856315 /nfs/dbraw/zinc/85/63/15/556856315.db2.gz MOOFHWQZRCHOAE-AFUMVMLFSA-N 0 0 433.464 3.770 40 30 IHEBRN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)C(=O)NC1=S ZINC000408902390 556885291 /nfs/dbraw/zinc/88/52/91/556885291.db2.gz IHBHQXMSTFCARN-LFIBNONCSA-N 0 0 442.924 3.740 40 30 IHEBRN 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CCCSc1nnc(NC(=O)CSc2n[nH]c(N=NC3CCCCC3)n2)s1 ZINC000020595768 520572773 /nfs/dbraw/zinc/57/27/73/520572773.db2.gz CHGPDRNUXRRRCW-UHFFFAOYSA-N 0 0 426.597 3.621 40 30 IHEBRN CCC[C@@]1(OC)OCC(=O)[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 ZINC000077293359 520966790 /nfs/dbraw/zinc/96/67/90/520966790.db2.gz MGRPTSVAIQEMIV-VPKIMNSQSA-N 0 0 446.584 3.944 40 30 in-vitro IHEBRN COc1cc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)ccc1O ZINC000013080585 522955268 /nfs/dbraw/zinc/95/52/68/522955268.db2.gz VHNIPJLMLBJSJQ-NPMABZOXSA-N 0 0 433.508 3.957 40 30 IHEBRN COc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1 ZINC000224438909 525004336 /nfs/dbraw/zinc/00/43/36/525004336.db2.gz ZZMOZGRRFPXWBP-UHFFFAOYSA-N 0 0 449.532 3.834 40 30 IHEBRN Cc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3cccc([N+](=O)[O-])c3)nc2C#N)CC1 ZINC000036629067 525049758 /nfs/dbraw/zinc/04/97/58/525049758.db2.gz MDFCYRGSZKEIPB-MDZDMXLPSA-N 0 0 443.463 3.896 40 30 IHEBRN N#Cc1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1N1CCN(C(=O)c2cccs2)CC1 ZINC000036629095 526785723 /nfs/dbraw/zinc/78/57/23/526785723.db2.gz FKDITGUNUQSOEE-VOTSOKGWSA-N 0 0 435.465 3.649 40 30 IHEBRN N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)COc2ccc(F)cc2)CC1 ZINC000036628604 526786241 /nfs/dbraw/zinc/78/62/41/526786241.db2.gz KFTYFRVRDQADHM-IZZDOVSWSA-N 0 0 432.455 3.583 40 30 IHEBRN Clc1cc2c(cc1CN=Nc1nc(N3CCCCC3)nc(N3CCCCC3)n1)OCO2 ZINC000034888529 555554161 /nfs/dbraw/zinc/55/41/61/555554161.db2.gz NRVVHLUUTHUHBV-QRVIBDJDSA-N 0 0 443.939 3.680 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1F ZINC000408596009 555962890 /nfs/dbraw/zinc/96/28/90/555962890.db2.gz LZUZTXWQJCZPEM-UHFFFAOYSA-N 0 0 426.473 3.788 40 30 IHEBRN C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Cl)ccc21 ZINC000408610978 555981173 /nfs/dbraw/zinc/98/11/73/555981173.db2.gz VGTNUJOLSCPDCF-UHFFFAOYSA-N 0 0 431.279 3.573 40 30 IHEBRN Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000408720010 556147268 /nfs/dbraw/zinc/14/72/68/556147268.db2.gz VOEMADCNLPYTMM-QQNJPBSNSA-N 0 0 438.439 3.653 40 30 IHEBRN CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408731285 556186828 /nfs/dbraw/zinc/18/68/28/556186828.db2.gz LMJUMSIDOLILLM-NRFANRHFSA-N 0 0 441.509 3.954 40 30 IHEBRN CCOc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCC(N)=O ZINC000408738963 556207647 /nfs/dbraw/zinc/20/76/47/556207647.db2.gz QOCHFVLXDTXQBT-ZDLGFXPLSA-N 0 0 445.928 3.803 40 30 IHEBRN C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000008834072 556225383 /nfs/dbraw/zinc/22/53/83/556225383.db2.gz UJNCINJKPPGDTR-GKVQKNEHSA-N 0 0 428.535 3.851 40 30 IHEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2C)c1 ZINC000032503837 556538778 /nfs/dbraw/zinc/53/87/78/556538778.db2.gz JQZXXROOPGQTQE-YMYHBSLRSA-N 0 0 448.997 3.801 40 30 IHEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)c1ccccc1 ZINC000032505017 556538924 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MSWJHNFFURYQHS-PVPASAESSA-N 0 0 442.471 3.913 40 30 IHEBRN COc1ccc([C@H](C#N)c2cncc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1OC ZINC000001099472 556750473 /nfs/dbraw/zinc/75/04/73/556750473.db2.gz NAGPRRJHKIHNOA-FQEVSTJZSA-N 0 0 433.487 3.615 40 30 IHEBRN CCOC(=O)c1cccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)c1 ZINC000001355159 556782348 /nfs/dbraw/zinc/78/23/48/556782348.db2.gz HKIYHEIMANUFAB-UHFFFAOYSA-N 0 0 435.461 3.743 40 30 IHEBRN CCOC(=O)c1ccc(/N=C2\c3cc(Br)ccc3N(CN(C)C)C2=O)cc1 ZINC000002291890 556799680 /nfs/dbraw/zinc/79/96/80/556799680.db2.gz UCJJIJHZYOUEBH-RELWKKBWSA-N 0 0 430.302 3.612 40 30 IHEBRN O=C(/C=N/OCC(=O)Nc1cccc(Oc2ccccc2)c1)Nc1ccc2c(c1)OCCO2 ZINC000003422521 556815024 /nfs/dbraw/zinc/81/50/24/556815024.db2.gz NFMYNJWPDVPRNC-MFKUBSTISA-N 0 0 447.447 3.830 40 30 IHEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC ZINC000408875576 556876327 /nfs/dbraw/zinc/87/63/27/556876327.db2.gz KENYRLNKUPNOCL-UNOMPAQXSA-N 0 0 440.452 3.521 40 30 IHEBRN CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)ccc1OCC(N)=O ZINC000408915298 556890055 /nfs/dbraw/zinc/89/00/55/556890055.db2.gz ZFFUOJGDXDJVSJ-UHCYRAGWSA-N 0 0 439.537 3.882 40 30 IHEBRN CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCC(=O)OC ZINC000408931463 556894751 /nfs/dbraw/zinc/89/47/51/556894751.db2.gz MAYBHSQGULESHH-ZVHZXABRSA-N 0 0 432.904 3.878 40 30 IHEBRN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OCC(=O)OC)cc2)C1=O ZINC000409003254 556916890 /nfs/dbraw/zinc/91/68/90/556916890.db2.gz RNYNESNYGMEATH-AQTBWJFISA-N 0 0 439.489 3.782 40 30 IHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc3c(c2)OCO3)C1=O ZINC000409057297 556934577 /nfs/dbraw/zinc/93/45/77/556934577.db2.gz VPFSRPWRLUVCAE-WQRHYEAKSA-N 0 0 437.473 3.585 40 30 IHEBRN Cc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)c(C)n1-c1cccc(Cl)c1 ZINC000409066731 556941884 /nfs/dbraw/zinc/94/18/84/556941884.db2.gz WSCQMTQNNMYMTA-ROTLSHHCSA-N 0 0 428.899 3.959 40 30 IHEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OC)c3cccc(OC)c23)C1=O ZINC000409081304 556947407 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C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1F ZINC000409334390 557066697 /nfs/dbraw/zinc/06/66/97/557066697.db2.gz XHAUDJLJJVLBAQ-UHFFFAOYSA-N 0 0 439.516 3.572 40 30 IHEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 ZINC000409340680 557068422 /nfs/dbraw/zinc/06/84/22/557068422.db2.gz AJEGEIJVKXXBEX-KGENOOAVSA-N 0 0 434.517 3.873 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000409343545 557071044 /nfs/dbraw/zinc/07/10/44/557071044.db2.gz HQQJXNOEZVAWBO-QGZVFWFLSA-N 0 0 435.553 3.994 40 30 IHEBRN C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccccc1C ZINC000409344692 557071807 /nfs/dbraw/zinc/07/18/07/557071807.db2.gz GKINFFCSBBZNDZ-UHFFFAOYSA-N 0 0 435.553 3.742 40 30 IHEBRN C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 ZINC000409335229 557072516 /nfs/dbraw/zinc/07/25/16/557072516.db2.gz ZNILOCSDNPJTLC-UHFFFAOYSA-N 0 0 435.553 3.742 40 30 IHEBRN C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(C)c1 ZINC000409335778 557072529 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C=CCn1c2nnc(SCC(=O)c3c(C)[nH]c4ccccc43)n2c2ccccc2c1=O ZINC000003224222 557129454 /nfs/dbraw/zinc/12/94/54/557129454.db2.gz FDCLLEYXHBTJPB-UHFFFAOYSA-N 0 0 429.505 3.995 40 30 IHEBRN O=C(COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000008989902 557129476 /nfs/dbraw/zinc/12/94/76/557129476.db2.gz VODVXKQXYMGADN-LPYMAVHISA-N 0 0 435.396 3.967 40 30 IHEBRN Cc1cc(/N=C/c2c(O)c(C)ncc2CO)c(/N=C/c2c(O)c(C)ncc2CO)cc1C ZINC000096902297 557206248 /nfs/dbraw/zinc/20/62/48/557206248.db2.gz ZEFZDHLZQBSZLT-YEBYOEETSA-N 0 0 434.496 3.607 40 30 IHEBRN C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2ccc(OCC)cc2)S(C)(=O)=O)cc1 ZINC000220674503 557238689 /nfs/dbraw/zinc/23/86/89/557238689.db2.gz LOXAFDRCIXAPRC-OAQYLSRUSA-N 0 0 432.542 3.833 40 30 IHEBRN C/C(=N\OCC(=O)O[C@@H](C)C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCO2 ZINC000008130524 557241395 /nfs/dbraw/zinc/24/13/95/557241395.db2.gz YGXWQKRDENTFEA-HDFACTEJSA-N 0 0 427.497 3.873 40 30 IHEBRN CCN1C(=O)[C@@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 ZINC000100972837 557280266 /nfs/dbraw/zinc/28/02/66/557280266.db2.gz BIJPAVZCALRXLG-QFPXGYFVSA-N 0 0 439.356 3.830 40 30 IHEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000101300941 557286036 /nfs/dbraw/zinc/28/60/36/557286036.db2.gz DPCALUONFOQXND-JROKQLJMSA-N 0 0 426.991 3.912 40 30 IHEBRN CCCCOc1cccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310323 557288350 /nfs/dbraw/zinc/28/83/50/557288350.db2.gz CUZGQJWMEOYCIY-LPDJZZSPSA-N 0 0 444.578 3.781 40 30 IHEBRN Cc1ccc(C)c(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101312973 557289482 /nfs/dbraw/zinc/28/94/82/557289482.db2.gz VZMVXJBTMZHNGI-RRQHQGNBSA-N 0 0 448.997 3.801 40 30 IHEBRN CCc1cccc(CC)c1N1C(=NC(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101316964 557290533 /nfs/dbraw/zinc/29/05/33/557290533.db2.gz SVEVPPHXKKRLAJ-CBGCSSRTSA-N 0 0 442.606 3.656 40 30 IHEBRN O=[N+]([O-])c1ccc(N=NC2=CCc3ccccc3C2N=Nc2ccc([N+](=O)[O-])cn2)nc1 ZINC000104364326 557325754 /nfs/dbraw/zinc/32/57/54/557325754.db2.gz SBDWCCOPFXPIGR-XRFXESEXSA-N 0 0 430.384 3.604 40 30 IHEBRN CC1C=C(N=Nc2ccc([N+](=O)[O-])cn2)c2ccccc2C1N=Nc1ccc([N+](=O)[O-])cn1 ZINC000104364380 557325793 /nfs/dbraw/zinc/32/57/93/557325793.db2.gz NKJNCLZVLICWJE-CUIKTSPDSA-N 0 0 444.411 3.885 40 30 IHEBRN Cc1sc(NC(=S)NC(=O)c2cccc(I)c2)c(C#N)c1C ZINC000014271458 557332167 /nfs/dbraw/zinc/33/21/67/557332167.db2.gz GOCNWKUGGGHFRD-UHFFFAOYSA-N 0 0 441.319 3.968 40 30 IHEBRN COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(SC)cc1)C1C(=O)C[C@H](C)CC1=N2 ZINC000014165151 557425273 /nfs/dbraw/zinc/42/52/73/557425273.db2.gz KCGDAALMEJVRFC-ZMZPIMSZSA-N 0 0 430.555 3.533 40 30 IHEBRN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]([C@@H](C#N)C(N)=O)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000118920564 557493559 /nfs/dbraw/zinc/49/35/59/557493559.db2.gz HYBIAAFEZDJSJS-WLOPHSOXSA-N 0 0 440.584 3.937 40 30 IHEBRN N#CCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 ZINC000225740984 557771330 /nfs/dbraw/zinc/77/13/30/557771330.db2.gz AFILFKVZVXXEAZ-UHFFFAOYSA-N 0 0 435.530 3.978 40 30 IHEBRN COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)NCCc1ccccc1 ZINC000226046183 557802517 /nfs/dbraw/zinc/80/25/17/557802517.db2.gz NIPNWGKXQOEKNQ-UHFFFAOYSA-N 0 0 449.532 3.535 40 30 IHEBRN O=[N+]([O-])c1ccc(Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000059167492 557817167 /nfs/dbraw/zinc/81/71/67/557817167.db2.gz WJMJPGLSECBBML-DEDYPNTBSA-N 0 0 442.409 3.608 40 30 IHEBRN Oc1ccc(Cc2ccccc2)cc1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000059417907 557823010 /nfs/dbraw/zinc/82/30/10/557823010.db2.gz WMSNZIGPBUQEEK-NLRVBDNBSA-N 0 0 443.555 3.814 40 30 IHEBRN O=c1c2c3c(sc2ncn1/N=C/c1ccc(I)cc1)CCCC3 ZINC000059433794 557823975 /nfs/dbraw/zinc/82/39/75/557823975.db2.gz GHEXDXNWNGGGGB-AWQFTUOYSA-N 0 0 435.290 3.824 40 30 IHEBRN COc1ccc(-c2cc(C(F)(F)F)nc(N=NCc3c(C)nn(C)c3F)n2)cc1OC ZINC000252488458 568783760 /nfs/dbraw/zinc/78/37/60/568783760.db2.gz ISDJMTZPVPLPAM-PGGKNCGUSA-N 0 0 438.385 3.807 40 30 IHEBRN C=CCN1CCN(C(=O)c2cc[nH]n2)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O ZINC000019015255 568853039 /nfs/dbraw/zinc/85/30/39/568853039.db2.gz CBBAPZHHOURTSO-FQEVSTJZSA-N 0 0 432.499 3.545 40 30 IHEBRN COc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)o2)cc1 ZINC000408638606 569286553 /nfs/dbraw/zinc/28/65/53/569286553.db2.gz STGHVQBSBFAAMY-UHFFFAOYSA-N 0 0 430.873 3.913 40 30 IHEBRN N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1 ZINC000409343565 569287458 /nfs/dbraw/zinc/28/74/58/569287458.db2.gz DWTDJSRVJXSYTB-CXUHLZMHSA-N 0 0 442.294 3.996 40 30 IHEBRN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000009427653 569296258 /nfs/dbraw/zinc/29/62/58/569296258.db2.gz SSQPPXHJFXBZCY-LZJOCLMNSA-N 0 0 436.537 3.590 40 30 IHEBRN Cc1c(C#N)c(=O)n(-c2ccc([N+](=O)[O-])cc2)nc1-c1nnc(Nc2ccccc2)s1 ZINC000018996130 569316202 /nfs/dbraw/zinc/31/62/02/569316202.db2.gz SPBJFQAUVGXOCG-UHFFFAOYSA-N 0 0 431.437 3.583 40 30 IHEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3cccc(F)c3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225671188 569402335 /nfs/dbraw/zinc/40/23/35/569402335.db2.gz DFBZIDNPIPZLGT-CNNODRBYSA-N 0 0 433.501 3.536 40 30 IHEBRN C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@H]2OC(=O)[C@@](C)(OC(=O)/C(C)=C/C)[C@@H]21 ZINC000008878420 569481231 /nfs/dbraw/zinc/48/12/31/569481231.db2.gz SRYAYZOSNMNVNQ-LLABFZGOSA-N 0 0 442.508 3.540 40 30 biogenic IHEBRN COc1ccc2[nH]c(CN3CCC[C@H]3c3cnc(Nc4ccc(C#N)nc4)cn3)cc2c1 ZINC000585293380 569584664 /nfs/dbraw/zinc/58/46/64/569584664.db2.gz GDFVOCNWGRBHFK-QHCPKHFHSA-N 0 0 425.496 4.314 40 30 IHEBRN C#CCN1c2ccc(Br)cc2[C@@]2(c3[nH]c4ccccc4c3CCN2C(C)=O)C1=O ZINC000013635569 518269949 /nfs/dbraw/zinc/26/99/49/518269949.db2.gz IKEFLAFXOTVNSW-HSZRJFAPSA-N 0 0 448.320 3.558 40 30 IHEBRN C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1C ZINC000013507872 518732534 /nfs/dbraw/zinc/73/25/34/518732534.db2.gz CVGQYQFCMGKQLN-HSZRJFAPSA-N 0 0 437.540 3.523 40 30 IHEBRN C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(Br)cc1 ZINC000224735299 518805285 /nfs/dbraw/zinc/80/52/85/518805285.db2.gz QQLGWDHKSBYKNO-UHFFFAOYSA-N 0 0 427.276 3.747 40 30 IHEBRN C=CCN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224879299 518812459 /nfs/dbraw/zinc/81/24/59/518812459.db2.gz VPWBPOGUAQRGIR-UHFFFAOYSA-N 0 0 442.331 3.856 40 30 IHEBRN C=CCc1cc(OC)ccc1OC[C@@H](O)CN1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000026919802 519131475 /nfs/dbraw/zinc/13/14/75/519131475.db2.gz RINPIUUVIMKCAD-QFIPXVFZSA-N 0 0 430.976 3.635 40 30 IHEBRN C=CCn1ncc(C[NH+]2CCC(C[C@H]3CC(c4ccccc4C)=NO3)(C(=O)[O-])CC2)c1C ZINC000072389732 519292546 /nfs/dbraw/zinc/29/25/46/519292546.db2.gz MGCMHHBPYKJLNG-OAQYLSRUSA-N 0 0 436.556 3.936 40 30 IHEBRN CCOC(=O)[C@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C=C(C)C[C@H]1c1ccccc1 ZINC000100249754 521274543 /nfs/dbraw/zinc/27/45/43/521274543.db2.gz JWUIDNDIALQFIG-QFLBFLOYSA-N 0 0 426.538 3.942 40 30 IHEBRN COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)NC1CCCCC1 ZINC000226045535 523750040 /nfs/dbraw/zinc/75/00/40/523750040.db2.gz SKVBXLZGXRTPSX-UHFFFAOYSA-N 0 0 427.526 3.625 40 30 IHEBRN CNC(=O)[C@@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(OC)cc2)S1 ZINC000013424332 524081381 /nfs/dbraw/zinc/08/13/81/524081381.db2.gz RGLHXASVYDVSMJ-YQMDHOPXSA-N 0 0 431.945 3.659 40 30 IHEBRN COc1ccc(N2C(=O)C(=NNc3ccccc3)C(=O)N(c3ccccc3)C2=S)cc1 ZINC000016973750 524385247 /nfs/dbraw/zinc/38/52/47/524385247.db2.gz MYLWVICUQDADSF-LKUDQCMESA-N 0 0 430.489 3.828 40 30 IHEBRN COc1ccc(N2C(=O)C(=O)C(=C(N)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000078549582 524386828 /nfs/dbraw/zinc/38/68/28/524386828.db2.gz OQKUDHRBMCVDTG-YRKBZEGTSA-N 0 0 429.432 3.630 40 30 IHEBRN Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1 ZINC000222760805 525405971 /nfs/dbraw/zinc/40/59/71/525405971.db2.gz QIYHZESHBGCIAF-UHFFFAOYSA-N 0 0 441.553 3.502 40 30 IHEBRN N#CCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000226078719 526482891 /nfs/dbraw/zinc/48/28/91/526482891.db2.gz ZUSXFZOFSYMJSL-UHFFFAOYSA-N 0 0 433.533 3.625 40 30 IHEBRN C=CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1Cl ZINC000408570125 555913282 /nfs/dbraw/zinc/91/32/82/555913282.db2.gz ZQIJFKGYSLCOSM-DEXHYYOUSA-N 0 0 439.899 3.959 40 30 IHEBRN CCOc1cccc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1O ZINC000408726097 556156186 /nfs/dbraw/zinc/15/61/86/556156186.db2.gz PTSNDZZUWYVQKR-PCLIKHOPSA-N 0 0 441.495 3.753 40 30 IHEBRN CC(N=Nc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1cccc(Br)c1 ZINC000008826248 556224193 /nfs/dbraw/zinc/22/41/93/556224193.db2.gz GGAVHLXBUXTMJG-KGENOOAVSA-N 0 0 437.363 3.855 40 30 IHEBRN C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000008833785 556225396 /nfs/dbraw/zinc/22/53/96/556225396.db2.gz PCGDQVXRJLQFFL-RORWIDQYSA-N 0 0 443.506 3.750 40 30 IHEBRN CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3ccc(O)c(OC)c3)C(=O)N2CC)cc1 ZINC000008834149 556225440 /nfs/dbraw/zinc/22/54/40/556225440.db2.gz SMTXQZRLMULXBB-GWSFVKJMSA-N 0 0 446.550 3.644 40 30 IHEBRN COc1ccccc1N1C(=O)C(=NNc2ccccc2)C(=O)N(c2ccccc2)C1=S ZINC000016973676 556651839 /nfs/dbraw/zinc/65/18/39/556651839.db2.gz WBYLCRBIAYLLAG-LKUDQCMESA-N 0 0 430.489 3.828 40 30 IHEBRN Cc1ccccc1/N=C1\NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)[nH]2)S1 ZINC000013913968 556661755 /nfs/dbraw/zinc/66/17/55/556661755.db2.gz UKIKHELQXFSEHL-UNOMPAQXSA-N 0 0 438.534 3.529 40 30 IHEBRN C=CCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)s1 ZINC000225686481 556682757 /nfs/dbraw/zinc/68/27/57/556682757.db2.gz SZVNHWRETDVPNE-UHFFFAOYSA-N 0 0 446.579 3.650 40 30 IHEBRN C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cc(C)ccc2C)S(C)(=O)=O)s1 ZINC000225634611 556682780 /nfs/dbraw/zinc/68/27/80/556682780.db2.gz OUEWLVUMOHBIGM-AWEZNQCLSA-N 0 0 440.616 3.616 40 30 IHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc(O)c1 ZINC000170264006 556691908 /nfs/dbraw/zinc/69/19/08/556691908.db2.gz CLZWWUHJBYMHJL-HXUWFJFHSA-N 0 0 440.452 3.694 40 30 IHEBRN COc1ccc2c(c1)OC1(CCN(CC(=O)Nc3nnc(C4CC4)s3)CC1)CC2=O ZINC000019562999 556804115 /nfs/dbraw/zinc/80/41/15/556804115.db2.gz URXJPTYLYWSACV-UHFFFAOYSA-N 0 0 428.514 3.512 40 30 IHEBRN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000006239642 556830556 /nfs/dbraw/zinc/83/05/56/556830556.db2.gz FGHUOVBAQWCKLF-UWJYYQICSA-N 0 0 441.455 3.600 40 30 IHEBRN C#CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)cc1OCC ZINC000006600542 556837768 /nfs/dbraw/zinc/83/77/68/556837768.db2.gz RSYCLDRYLVHZHU-QHCPKHFHSA-N 0 0 433.508 3.981 40 30 IHEBRN Cc1cccc(N(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)S(C)(=O)=O)c1 ZINC000008677618 556844290 /nfs/dbraw/zinc/84/42/90/556844290.db2.gz MNSYURHWSREJOF-IBGZPJMESA-N 0 0 436.533 3.572 40 30 IHEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1 ZINC000408842718 556868171 /nfs/dbraw/zinc/86/81/71/556868171.db2.gz CEQYBAXXWVQGKV-UNOMPAQXSA-N 0 0 426.494 3.837 40 30 IHEBRN COC(=O)c1ccc(Cl)c(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1 ZINC000408851865 556869771 /nfs/dbraw/zinc/86/97/71/556869771.db2.gz 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CCOCCC/N=C1\Sc2nc3cc4c(cc3cc2CN1C[C@H]1CCCO1)OCO4 ZINC000013511134 521678026 /nfs/dbraw/zinc/67/80/26/521678026.db2.gz NPGCGFSAPUXMNR-LBNMDVIHSA-N 0 0 429.542 3.833 40 30 IHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C ZINC000020561727 522239091 /nfs/dbraw/zinc/23/90/91/522239091.db2.gz PBXIKDOGPGSDNF-VVZMZAKNSA-N 0 0 425.525 3.950 40 30 IHEBRN CN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1nc2ccccc2s1 ZINC000012417028 523726301 /nfs/dbraw/zinc/72/63/01/523726301.db2.gz RGSUOPAGOQASQG-BIDVBJRCSA-N 0 0 441.494 3.795 40 30 IHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(F)c1 ZINC000004767542 523943187 /nfs/dbraw/zinc/94/31/87/523943187.db2.gz SWNBIJGPZMNYEY-DYHNYNMBSA-N 0 0 441.499 3.925 40 30 IHEBRN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F ZINC000020561548 524007765 /nfs/dbraw/zinc/00/77/65/524007765.db2.gz KDXHMEZVUDMKTE-OCCRYCDCSA-N 0 0 429.488 3.780 40 30 IHEBRN Cc1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000101318180 524916940 /nfs/dbraw/zinc/91/69/40/524916940.db2.gz PRPJQCBLXLPMPG-SJYAKKJOSA-N 0 0 448.997 3.801 40 30 IHEBRN N=C(N)NS(=O)(=O)c1ccc(/N=C\c2c3ccccc3nc3cc(Cl)ccc32)cc1 ZINC000104268905 526817369 /nfs/dbraw/zinc/81/73/69/526817369.db2.gz BFCSPBWPDOXTDU-ROTLSHHCSA-N 0 0 437.912 3.964 40 30 IHEBRN COc1ccccc1N1CCN(C(=O)CSc2nc3cc(C)ccc3cc2C#N)CC1 ZINC000013503482 537065422 /nfs/dbraw/zinc/06/54/22/537065422.db2.gz BFXHMLFMGHGMTI-UHFFFAOYSA-N 0 0 432.549 3.864 40 30 IHEBRN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(F)cc3)S2)cc1 ZINC000009059192 555508097 /nfs/dbraw/zinc/50/80/97/555508097.db2.gz NBYPWKPGDMHWHU-XZXCIOHHSA-N 0 0 442.516 3.955 40 30 IHEBRN COc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1 ZINC000001096212 555627782 /nfs/dbraw/zinc/62/77/82/555627782.db2.gz KMCPFGPMWMMXCL-UHFFFAOYSA-N 0 0 435.505 3.595 40 30 IHEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C 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439.560 3.808 40 30 IHEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCC)cc1 ZINC000035898361 520208432 /nfs/dbraw/zinc/20/84/32/520208432.db2.gz FRSIDGJIMUSBHC-XWRIVVANSA-N 0 0 441.524 3.652 40 30 IHEBRN CCOC(=O)[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C=C(C)C[C@H]1c1ccccc1 ZINC000100249759 521087575 /nfs/dbraw/zinc/08/75/75/521087575.db2.gz JWUIDNDIALQFIG-UHCWLVCQSA-N 0 0 426.538 3.942 40 30 IHEBRN CCOC(=O)c1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1 ZINC000035311831 521498877 /nfs/dbraw/zinc/49/88/77/521498877.db2.gz NZTMLRCWZCMMOK-UHFFFAOYSA-N 0 0 435.461 3.743 40 30 IHEBRN CCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 ZINC000004764458 521590599 /nfs/dbraw/zinc/59/05/99/521590599.db2.gz FJJFLTUHASQRSS-RFVSGWPVSA-N 0 0 441.524 3.650 40 30 IHEBRN CNC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)cc2)/C(=N/c2cccc(Cl)c2)S1 ZINC000013424337 524081353 /nfs/dbraw/zinc/08/13/53/524081353.db2.gz CHGVDSSQRQLVJE-YQMDHOPXSA-N 0 0 431.945 3.659 40 30 IHEBRN 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N#CCc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)cc1 ZINC000022387410 526483440 /nfs/dbraw/zinc/48/34/40/526483440.db2.gz RQOMTVNVMFKALA-UHFFFAOYSA-N 0 0 429.498 3.787 40 30 IHEBRN N#Cc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)oc1N1CCN(C(=O)c2ccccc2)CC1 ZINC000036628757 526786228 /nfs/dbraw/zinc/78/62/28/526786228.db2.gz IDTMCVHGGARRAI-DHZHZOJOSA-N 0 0 429.436 3.587 40 30 IHEBRN O=C(CSc1nnc(NN=Cc2ccc(Cl)cc2)[nH]1)Nc1ccccc1[N+](=O)[O-] ZINC000020508069 527049046 /nfs/dbraw/zinc/04/90/46/527049046.db2.gz CSQPUNHUIUMBDZ-DJKKODMXSA-N 0 0 431.865 3.543 40 30 IHEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1O ZINC000001461687 555700555 /nfs/dbraw/zinc/70/05/55/555700555.db2.gz YFGWNRAKKQFRHO-KRWDZBQOSA-N 0 0 426.266 3.896 40 30 IHEBRN COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)CCC#N)c3N2)cc1OC ZINC000003012453 555879638 /nfs/dbraw/zinc/87/96/38/555879638.db2.gz DJXNYSCAOGQOBJ-YOEHRIQHSA-N 0 0 437.422 3.546 40 30 IHEBRN C#CCOc1c(I)cc(/C=N/OCc2ccccc2C#N)cc1OC ZINC000408594053 555960113 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0 0 425.890 3.525 40 30 IHEBRN N#Cc1c(SCC(=O)Nc2c(Cl)cccc2Cl)sc2c1[nH]c(=O)[nH]c2=O ZINC000013568737 556697930 /nfs/dbraw/zinc/69/79/30/556697930.db2.gz TUMHZXUTAHUOIS-UHFFFAOYSA-N 0 0 427.294 3.599 40 30 IHEBRN CCOC(=O)[C@@H](Cc1ccc(/N=C/c2cccc(O)c2)cc1)N1C(=O)c2ccccc2C1=O ZINC000000825150 556699790 /nfs/dbraw/zinc/69/97/90/556699790.db2.gz UVROBAZMKJIYGF-PVPASAESSA-N 0 0 442.471 3.913 40 30 IHEBRN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000006279747 556830901 /nfs/dbraw/zinc/83/09/01/556830901.db2.gz SDIATCKDAFPGTG-LAUBAEHRSA-N 0 0 441.455 3.600 40 30 IHEBRN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1 ZINC000006406697 556834199 /nfs/dbraw/zinc/83/41/99/556834199.db2.gz TUINWTOBLHQODV-PGRDOPGGSA-N 0 0 437.492 3.770 40 30 IHEBRN Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S1 ZINC000408904028 556883711 /nfs/dbraw/zinc/88/37/11/556883711.db2.gz CNUKENYSDFSWIR-SXGWCWSVSA-N 0 0 446.326 3.513 40 30 IHEBRN COCCN1C(=O)/C(=C/c2cc(OC)ccc2OC)S/C1=N\c1ccc(OC)cc1 ZINC000408934144 556895311 /nfs/dbraw/zinc/89/53/11/556895311.db2.gz LJGLAFOOQYUVON-DJOYVXLESA-N 0 0 428.510 3.963 40 30 IHEBRN C=CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1Br ZINC000409068391 556942810 /nfs/dbraw/zinc/94/28/10/556942810.db2.gz RDCNYVPMCCLFFF-RSYJBZMQSA-N 0 0 426.288 3.612 40 30 IHEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC)c(OCC)c2)S1 ZINC000409088185 556951155 /nfs/dbraw/zinc/95/11/55/556951155.db2.gz FFWURPMVFMZHCW-LGMDPLHJSA-N 0 0 433.526 3.832 40 30 IHEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC)cc2OCC)S1 ZINC000409089532 556951278 /nfs/dbraw/zinc/95/12/78/556951278.db2.gz IWWZJXRPVLJXKX-ATVHPVEESA-N 0 0 433.526 3.832 40 30 IHEBRN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC ZINC000409101791 556956095 /nfs/dbraw/zinc/95/60/95/556956095.db2.gz RKRLBMSIAAAXTF-MHWRWJLKSA-N 0 0 437.901 3.739 40 30 IHEBRN CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)NC[C@H]3CCCO3)c21 ZINC000409148228 556973669 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40 30 IHEBRN C#CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409284936 557049159 /nfs/dbraw/zinc/04/91/59/557049159.db2.gz VRLXGKDPNVJRIU-UHFFFAOYSA-N 0 0 440.297 3.624 40 30 IHEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC ZINC000409299275 557055027 /nfs/dbraw/zinc/05/50/27/557055027.db2.gz RXRZCNSNBHUVJK-UHFFFAOYSA-N 0 0 429.318 3.678 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000409333739 557066527 /nfs/dbraw/zinc/06/65/27/557066527.db2.gz VMESJTXMEUFYTF-HNNXBMFYSA-N 0 0 439.516 3.825 40 30 IHEBRN C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(F)cc1 ZINC000409339763 557067495 /nfs/dbraw/zinc/06/74/95/557067495.db2.gz XZICGTQXSHLKIX-UHFFFAOYSA-N 0 0 439.516 3.572 40 30 IHEBRN C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccccc1Cl ZINC000409344740 557071861 /nfs/dbraw/zinc/07/18/61/557071861.db2.gz GUCBDPFSESIWCP-UHFFFAOYSA-N 0 0 441.944 3.778 40 30 IHEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1F ZINC000409348910 557076792 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426.991 3.912 40 30 IHEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000101303032 557286621 /nfs/dbraw/zinc/28/66/21/557286621.db2.gz BHCQQVDKQAPDFH-SCQYRGFBSA-N 0 0 441.018 3.907 40 30 IHEBRN C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O ZINC000220250188 557288142 /nfs/dbraw/zinc/28/81/42/557288142.db2.gz WQYIXVMJYPMUHI-LBPRGKRZSA-N 0 0 426.325 3.853 40 30 IHEBRN CCCCOc1cccc(N2/C(=N\C(=O)C(CC)CC)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310550 557288320 /nfs/dbraw/zinc/28/83/20/557288320.db2.gz DZRMXUAJPIVELE-NJOYMBDGSA-N 0 0 438.615 3.903 40 30 IHEBRN Cc1ccc(C)c(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101312972 557289490 /nfs/dbraw/zinc/28/94/90/557289490.db2.gz VZMVXJBTMZHNGI-SJYAKKJOSA-N 0 0 448.997 3.801 40 30 IHEBRN CC(C)c1ccccc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316660 557290539 /nfs/dbraw/zinc/29/05/39/557290539.db2.gz KMNGYBVJHGULIL-ZOSYWJFYSA-N 0 0 446.569 3.793 40 30 IHEBRN Cc1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000101318172 557290990 /nfs/dbraw/zinc/29/09/90/557290990.db2.gz OBQHIVPJHZIGJQ-RRQHQGNBSA-N 0 0 448.997 3.801 40 30 IHEBRN O=C(/C=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CC(F)(F)C1 ZINC000150296983 557318251 /nfs/dbraw/zinc/31/82/51/557318251.db2.gz JCHAWRDHMUSLMM-OWOJBTEDSA-N 0 0 426.267 3.931 40 30 in-vitro IHEBRN C=CCn1cc(C[N@@H+]2CCC[C@@](C[C@@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)[O-])C2)c(C)n1 ZINC000013997725 557402590 /nfs/dbraw/zinc/40/25/90/557402590.db2.gz VUYUDIDMLKQTLW-URXFXBBRSA-N 0 0 440.519 3.767 40 30 IHEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000015920405 557466598 /nfs/dbraw/zinc/46/65/98/557466598.db2.gz LNCIQEQWANFSSW-NRFANRHFSA-N 0 0 435.436 3.612 40 30 IHEBRN CCCCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 ZINC000019637839 557522418 /nfs/dbraw/zinc/52/24/18/557522418.db2.gz NEGGTRIEPGKASJ-ODCIPOBUSA-N 0 0 443.411 3.817 40 30 IHEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(OCC)c1O ZINC000033393469 557807773 /nfs/dbraw/zinc/80/77/73/557807773.db2.gz RZYGMOZBUNNHMO-AQTBWJFISA-N 0 0 430.526 3.568 40 30 IHEBRN CC(=O)Nc1ccc(C(C)N=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000059514559 557827047 /nfs/dbraw/zinc/82/70/47/557827047.db2.gz BYRUDMAVDDNPAE-OGLMXYFKSA-N 0 0 436.564 3.647 40 30 IHEBRN N#Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1 ZINC000222543444 568652236 /nfs/dbraw/zinc/65/22/36/568652236.db2.gz UPCPSSDQHYULDX-CQSZACIVSA-N 0 0 438.336 3.904 40 30 IHEBRN CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000218670243 568775674 /nfs/dbraw/zinc/77/56/74/568775674.db2.gz OXMDFFYZRRIECO-ZFGGDYGUSA-N 0 0 443.565 3.960 40 30 IHEBRN C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)c2cnccn2)C1 ZINC000019015836 568853332 /nfs/dbraw/zinc/85/33/32/568853332.db2.gz BOJXUAOZAYBMNO-RUZDIDTESA-N 0 0 446.576 3.972 40 30 IHEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2cccnc2)C1 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442.563 3.725 40 30 IHEBRN C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)c2ccccn2)CCO1 ZINC000072389275 518930779 /nfs/dbraw/zinc/93/07/79/518930779.db2.gz OMTVNMXROKZXGF-VWLOTQADSA-N 0 0 447.560 3.566 40 30 IHEBRN C=CCOC(=O)c1ccc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)cc1 ZINC000096193497 518977001 /nfs/dbraw/zinc/97/70/01/518977001.db2.gz ATTZSMZGOCZSFV-UHFFFAOYSA-N 0 0 434.452 3.944 40 30 IHEBRN C=CCOC(=O)c1cc(C(=O)OCC=C)cc(S(=O)(=O)N(CCCC)CCCC)c1 ZINC000004900269 518977751 /nfs/dbraw/zinc/97/77/51/518977751.db2.gz NGCPBDCJQQYGAB-UHFFFAOYSA-N 0 0 437.558 3.963 40 30 IHEBRN C=CCn1c2ccccc2nc1N1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)CC1 ZINC000012116471 519267163 /nfs/dbraw/zinc/26/71/63/519267163.db2.gz OHQPJWOTICGWQH-UHFFFAOYSA-N 0 0 445.567 3.914 40 30 IHEBRN CC(C)NC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466464 519713885 /nfs/dbraw/zinc/71/38/85/519713885.db2.gz DCNFEUQXSDDOPL-CHYNBCOXSA-N 0 0 439.600 3.641 40 30 biogenic,in-vitro IHEBRN CCOc1ccc(N2C(=O)C[C@@H](SC(=N)NN=Cc3ccccc3Cl)C2=O)cc1 ZINC000013303222 521037840 /nfs/dbraw/zinc/03/78/40/521037840.db2.gz JHBUDXSEYRGWME-UXHMZNKVSA-N 0 0 430.917 3.662 40 30 IHEBRN COC(=O)CSc1nc2n(n1)[C@H](c1ccc(C(C)C)cc1)C1C(=O)C[C@H](C)CC1=N2 ZINC000022608622 523247317 /nfs/dbraw/zinc/24/73/17/523247317.db2.gz JDTCOQGBKJLNKV-ZUOKHONESA-N 0 0 426.542 3.935 40 30 IHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(F)cc1 ZINC000004766730 523943471 /nfs/dbraw/zinc/94/34/71/523943471.db2.gz ZBENHSAYFWWXHA-DRWCTHJISA-N 0 0 441.499 3.925 40 30 IHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(F)cc1 ZINC000004766734 523943571 /nfs/dbraw/zinc/94/35/71/523943571.db2.gz ZBENHSAYFWWXHA-DYHNYNMBSA-N 0 0 441.499 3.925 40 30 IHEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2C)c1 ZINC000032503843 524335278 /nfs/dbraw/zinc/33/52/78/524335278.db2.gz JQZXXROOPGQTQE-FZVFMAQTSA-N 0 0 448.997 3.801 40 30 IHEBRN COc1ccccc1NC(=O)[C@H]1CC(=O)N/C(=N\N=C(\C)c2ccc(Cl)cc2)S1 ZINC000013423988 524624413 /nfs/dbraw/zinc/62/44/13/524624413.db2.gz HEMSFUWBFLKVIR-SAMUYDCASA-N 0 0 430.917 3.689 40 30 IHEBRN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC ZINC000013124165 525387910 /nfs/dbraw/zinc/38/79/10/525387910.db2.gz XXGPIXXKABLHOD-GCJKJVERSA-N 0 0 437.492 3.770 40 30 IHEBRN O=[N+]([O-])c1ccc(S(=O)(=O)O/N=C2/c3ccccc3-c3ccc([N+](=O)[O-])cc32)cc1 ZINC000104138826 527377917 /nfs/dbraw/zinc/37/79/17/527377917.db2.gz RJDHZFYDZZCRDJ-VXPUYCOJSA-N 0 0 425.378 3.641 40 30 IHEBRN COc1ccccc1N1CCN(C(=O)CSc2nc3c(C)cccc3cc2C#N)CC1 ZINC000013503485 537065294 /nfs/dbraw/zinc/06/52/94/537065294.db2.gz BAZZVBRQDLLCPX-UHFFFAOYSA-N 0 0 432.549 3.864 40 30 IHEBRN Cc1ccc(S(=O)(=O)OC[C@H]2CCC[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001564045 555703182 /nfs/dbraw/zinc/70/31/82/555703182.db2.gz BVGHCLAQJTYFHB-RTBURBONSA-N 0 0 438.567 3.831 40 30 IHEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2CCC[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001564044 555703208 /nfs/dbraw/zinc/70/32/08/555703208.db2.gz BVGHCLAQJTYFHB-OALUTQOASA-N 0 0 438.567 3.831 40 30 IHEBRN C=CCOc1c(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cccc1OC ZINC000408535146 555745283 /nfs/dbraw/zinc/74/52/83/555745283.db2.gz UVYAFCNJCWOWQU-LGMDPLHJSA-N 0 0 426.519 3.806 40 30 IHEBRN Brc1cc(Br)c(N(C[C@@H]2CO2)C[C@@H]2CO2)c(Br)c1 ZINC000003122831 555889396 /nfs/dbraw/zinc/88/93/96/555889396.db2.gz MODMUHZSYIODLE-RKDXNWHRSA-N 0 0 441.945 3.578 40 30 IHEBRN COc1cc(/C=N/c2sc3c(c2C#N)CCN(C)C3)ccc1OCC(=O)OC(C)C ZINC000408605244 555965739 /nfs/dbraw/zinc/96/57/39/555965739.db2.gz XTROMTXNXVSXFT-BHGWPJFGSA-N 0 0 427.526 3.697 40 30 IHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccs1 ZINC000004762228 556010247 /nfs/dbraw/zinc/01/02/47/556010247.db2.gz NYELOHXUYPMYHA-TUIFFPIZSA-N 0 0 429.538 3.847 40 30 IHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccs1 ZINC000004762223 556010365 /nfs/dbraw/zinc/01/03/65/556010365.db2.gz NYELOHXUYPMYHA-XSXHMXBXSA-N 0 0 429.538 3.847 40 30 IHEBRN C[C@H]1OC[C@H]2O[C@@H](C)O[C@@H](C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)[C@@H]2O1 ZINC000005664950 556062040 /nfs/dbraw/zinc/06/20/40/556062040.db2.gz NUIBXLWXNAKBGU-BPYSTMSYSA-N 0 0 446.540 3.811 40 30 IHEBRN C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)c1 ZINC000408693123 556093159 /nfs/dbraw/zinc/09/31/59/556093159.db2.gz IPGKGPXFORSKFX-UHFFFAOYSA-N 0 0 430.526 3.687 40 30 IHEBRN COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)ccc1O ZINC000408702471 556106548 /nfs/dbraw/zinc/10/65/48/556106548.db2.gz DTPGFDWDADAZBX-IBGZPJMESA-N 0 0 431.510 3.856 40 30 IHEBRN COc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408731373 556192878 /nfs/dbraw/zinc/19/28/78/556192878.db2.gz LZXYZYFGFFAFIY-NRFANRHFSA-N 0 0 425.441 3.742 40 30 IHEBRN C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000008834071 556225393 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522238813 /nfs/dbraw/zinc/23/88/13/522238813.db2.gz OKVQXVAYKDDNCZ-RWEYRTKBSA-N 0 0 429.488 3.780 40 30 IHEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1 ZINC000036037522 522884549 /nfs/dbraw/zinc/88/45/49/522884549.db2.gz PHJIJJYJMRWNHP-YSGRDPCXSA-N 0 0 437.517 3.682 40 30 IHEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccccc1 ZINC000036037525 522885547 /nfs/dbraw/zinc/88/55/47/522885547.db2.gz PHJIJJYJMRWNHP-BEVDRBHNSA-N 0 0 437.517 3.682 40 30 IHEBRN COc1ccccc1/C=N\OCc1nc2c3c(C)c(C)n(-c4cccnc4)c3ncn2n1 ZINC000095101269 524327123 /nfs/dbraw/zinc/32/71/23/524327123.db2.gz RMYIHZOBNORXAC-RAWMCFOBSA-N 0 0 427.468 3.639 40 30 IHEBRN C[C@@H](CC[C@H](C)OS(=O)(=O)c1ccc(F)cc1)OS(=O)(=O)c1ccc(F)cc1 ZINC000001666422 524519386 /nfs/dbraw/zinc/51/93/86/524519386.db2.gz YUZRKVVTHFSXAS-KBPBESRZSA-N 0 0 434.482 3.633 40 30 IHEBRN C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466291 525934162 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CTWGRPUURGFIQU-RAOBZKRQSA-N 0 0 431.510 3.976 40 30 IHEBRN COC(=O)COc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC ZINC000409029431 556925187 /nfs/dbraw/zinc/92/51/87/556925187.db2.gz AVKNJGMJXYUYQD-FPQMYIDKSA-N 0 0 440.699 3.614 40 30 IHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccccc2OCC#N)C1=O ZINC000409052907 556931080 /nfs/dbraw/zinc/93/10/80/556931080.db2.gz BMDPYTHAZZWMEA-RGEXLXHISA-N 0 0 448.500 3.759 40 30 IHEBRN C#CCOc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1Br ZINC000409080023 556947233 /nfs/dbraw/zinc/94/72/33/556947233.db2.gz KQRGPWHFFZEMJX-ATTDUZETSA-N 0 0 438.368 3.841 40 30 IHEBRN C=CCOc1c(Br)cc(/C=C2\NC(=S)N(CCC)C2=O)cc1OCC ZINC000409088702 556951151 /nfs/dbraw/zinc/95/11/51/556951151.db2.gz GOHMSSVDLVDGQO-UVTDQMKNSA-N 0 0 425.348 3.880 40 30 IHEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)c(OC)cc2Cl)S1 ZINC000409088769 556951166 /nfs/dbraw/zinc/95/11/66/556951166.db2.gz GUFTVJBROHQWOT-DHDCSXOGSA-N 0 0 439.917 3.705 40 30 IHEBRN 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/nfs/dbraw/zinc/06/79/60/557067960.db2.gz QMVVADXZMUOHQP-SSDVNMTOSA-N 0 0 443.550 3.605 40 30 IHEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000409410994 557103823 /nfs/dbraw/zinc/10/38/23/557103823.db2.gz BYCGUSDBYVGUNA-UHFFFAOYSA-N 0 0 435.505 3.656 40 30 IHEBRN N#CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1[N+](=O)[O-] ZINC000409406967 557106953 /nfs/dbraw/zinc/10/69/53/557106953.db2.gz RVMSCAIFDCXKJG-UHFFFAOYSA-N 0 0 425.404 3.756 40 30 IHEBRN CCCCCCCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccccc3OC)N2N1 ZINC000588226745 557153767 /nfs/dbraw/zinc/15/37/67/557153767.db2.gz XZRKNJQUMFGZJU-JOCHJYFZSA-N 0 0 436.581 3.542 40 30 IHEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccc(-c4ccc(Cl)cc4)o3)N2N1 ZINC000588227393 557154382 /nfs/dbraw/zinc/15/43/82/557154382.db2.gz CCOIBIKPMIPYAS-NRFANRHFSA-N 0 0 448.935 3.662 40 30 IHEBRN C/C(=N\OCC(=O)O[C@H](C)C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCO2 ZINC000008130526 557241362 /nfs/dbraw/zinc/24/13/62/557241362.db2.gz YGXWQKRDENTFEA-PZFNWCSVSA-N 0 0 427.497 3.873 40 30 IHEBRN COC(=O)COc1c(Br)cc(/C=N/NCc2ccc(Cl)cc2)cc1OC ZINC000010119068 557249657 /nfs/dbraw/zinc/24/96/57/557249657.db2.gz UATPJTDGMNJPEW-LSHDLFTRSA-N 0 0 441.709 3.787 40 30 IHEBRN CCOc1ccccc1NC1=C(OC)C(=O)C(Nc2ccccc2OCC)=C(OC)C1=O ZINC000100346362 557257969 /nfs/dbraw/zinc/25/79/69/557257969.db2.gz OESPDKXCNNEVFH-UHFFFAOYSA-N 0 0 438.480 3.876 40 30 IHEBRN C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100973641 557280571 /nfs/dbraw/zinc/28/05/71/557280571.db2.gz BEUGWEVNXDEESX-HATACVMWSA-N 0 0 447.469 3.581 40 30 IHEBRN Cc1cccc(C)c1N1C(=NC(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101309942 557288137 /nfs/dbraw/zinc/28/81/37/557288137.db2.gz HEGGHEMUIBXMGS-VDIKGSQVSA-N 0 0 448.997 3.801 40 30 IHEBRN Cc1ccc(C)c(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101312971 557289516 /nfs/dbraw/zinc/28/95/16/557289516.db2.gz VZMVXJBTMZHNGI-FZVFMAQTSA-N 0 0 448.997 3.801 40 30 IHEBRN CC(C)c1ccccc1N1C(=NC(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316552 557290296 /nfs/dbraw/zinc/29/02/96/557290296.db2.gz JFUPLRZHPCTSRQ-SFEJASTKSA-N 0 0 428.579 3.654 40 30 IHEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000101317298 557290786 /nfs/dbraw/zinc/29/07/86/557290786.db2.gz KNHSERQPGWOHCF-OOADYSHXSA-N 0 0 426.991 3.912 40 30 IHEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000101317294 557290794 /nfs/dbraw/zinc/29/07/94/557290794.db2.gz KNHSERQPGWOHCF-SFEXGQDGSA-N 0 0 426.991 3.912 40 30 IHEBRN C=CCSc1nnc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)s1 ZINC000223755616 557367902 /nfs/dbraw/zinc/36/79/02/557367902.db2.gz ACEWTHLJPUCUNA-UHFFFAOYSA-N 0 0 446.579 3.894 40 30 IHEBRN C=CCOc1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 ZINC000224255563 557423322 /nfs/dbraw/zinc/42/33/22/557423322.db2.gz DULXRKXOQCSTLF-UHFFFAOYSA-N 0 0 444.553 3.616 40 30 IHEBRN O=C(Oc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1)c1cccnc1 ZINC000003214964 557523548 /nfs/dbraw/zinc/52/35/48/557523548.db2.gz JAKARIJPBSQKPG-RPPGKUMJSA-N 0 0 430.489 3.833 40 30 IHEBRN Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000000894352 557858958 /nfs/dbraw/zinc/85/89/58/557858958.db2.gz QTFGMDHJPQQKTJ-UHFFFAOYSA-N 0 0 439.566 3.937 40 30 IHEBRN CCCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000261363260 568733025 /nfs/dbraw/zinc/73/30/25/568733025.db2.gz QLCURFOXHVFQFE-JOCHJYFZSA-O 0 0 438.508 3.637 40 30 IHEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2CCCCO2)C1 ZINC000019015753 568853215 /nfs/dbraw/zinc/85/32/15/568853215.db2.gz IRPBGYCBPBJVMF-IGKIAQTJSA-N 0 0 447.579 3.771 40 30 IHEBRN C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 ZINC000020108728 568855789 /nfs/dbraw/zinc/85/57/89/568855789.db2.gz SKAXIPZMEJXDBR-NRFANRHFSA-N 0 0 442.581 3.865 40 30 IHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1 ZINC000001461137 569212388 /nfs/dbraw/zinc/21/23/88/569212388.db2.gz YDPREGGQZUTJRB-AFAMQEBYSA-N 0 0 441.524 3.650 40 30 IHEBRN COCc1c(Br)c(C)n(CC(=O)Nc2ccc(C(C)C)cc2)c(=O)c1C#N ZINC000409369600 569287513 /nfs/dbraw/zinc/28/75/13/569287513.db2.gz QPURQPMRYKYSGU-UHFFFAOYSA-N 0 0 432.318 3.699 40 30 IHEBRN N#Cc1ccccc1COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1 ZINC000205870489 569287902 /nfs/dbraw/zinc/28/79/02/569287902.db2.gz RECLUFCPUNECNM-FYJGNVAPSA-N 0 0 447.516 3.796 40 30 IHEBRN CC1(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1nc(C#N)c(C#N)nc12 ZINC000009187068 569294214 /nfs/dbraw/zinc/29/42/14/569294214.db2.gz KHIUKANLVXRDOT-RNODOKPDSA-N 0 0 427.386 3.912 40 30 IHEBRN C=CCn1c2nnc(S[C@@H](C(=O)N3CCCC3)c3ccccc3)n2c2ccccc2c1=O ZINC000009469086 569296662 /nfs/dbraw/zinc/29/66/62/569296662.db2.gz JXXBGNUNCGZTEE-HXUWFJFHSA-N 0 0 445.548 3.686 40 30 IHEBRN Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc2c1 ZINC000020151358 569336228 /nfs/dbraw/zinc/33/62/28/569336228.db2.gz MOTCLFUDZDNQGX-UHFFFAOYSA-N 0 0 440.956 3.969 40 30 IHEBRN COc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccc(C#N)cc2)c([N+](=O)[O-])c1 ZINC000020247715 569357510 /nfs/dbraw/zinc/35/75/10/569357510.db2.gz LDBTYVFFQKMTPG-UHFFFAOYSA-N 0 0 446.419 3.745 40 30 IHEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3cccc(F)c3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225671158 569402350 /nfs/dbraw/zinc/40/23/50/569402350.db2.gz DFBZIDNPIPZLGT-NNMXDRDESA-N 0 0 433.501 3.536 40 30 IHEBRN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225670370 569406552 /nfs/dbraw/zinc/40/65/52/569406552.db2.gz OXMDFFYZRRIECO-LGVFNWMJSA-N 0 0 443.565 3.960 40 30 IHEBRN CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218667727 569459047 /nfs/dbraw/zinc/45/90/47/569459047.db2.gz SUOWQHKOZZZXFF-WFXMLNOXSA-N 0 0 435.929 3.742 40 30 IHEBRN CCOc1ccc(C(=O)NC(=S)Nc2sc(C(=O)OC)c(C)c2C#N)cc1Cl ZINC000032115742 569460227 /nfs/dbraw/zinc/46/02/27/569460227.db2.gz UIZRLQYNZYPENG-UHFFFAOYSA-N 0 0 437.930 3.894 40 30 IHEBRN Cc1cccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)c1 ZINC000004301980 132271463 /nfs/dbraw/zinc/27/14/63/132271463.db2.gz NCBLYQXJQPMSAE-LZJOCLMNSA-N 0 0 436.537 3.590 40 30 IHEBRN C#CCOc1ccc(-c2nc3cnccn3c2NCc2ccc3c(c2)OCO3)cc1OC ZINC000012113878 518319555 /nfs/dbraw/zinc/31/95/55/518319555.db2.gz HHFFLEBPDRIZLG-UHFFFAOYSA-N 0 0 428.448 3.758 40 30 IHEBRN C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCc3ccccc3)c(OC)c1)CC(=O)N2 ZINC000013567331 518337051 /nfs/dbraw/zinc/33/70/51/518337051.db2.gz AGQVEEJNHKCCJP-KRWDZBQOSA-N 0 0 447.516 3.557 40 30 IHEBRN C=CCN1CCN(C(=O)Cc2cccnc2)[C@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000072351505 518862247 /nfs/dbraw/zinc/86/22/47/518862247.db2.gz YVYYTGKYTUKDIE-JOCHJYFZSA-N 0 0 431.561 3.821 40 30 IHEBRN C=CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3cc(C)ccc3OC)ccc2s1 ZINC000020448224 518933062 /nfs/dbraw/zinc/93/30/62/518933062.db2.gz HVDNGHAEMMWUSC-UHFFFAOYSA-N 0 0 430.551 3.959 40 30 IHEBRN C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(Br)c2)cc1 ZINC000022458786 519032212 /nfs/dbraw/zinc/03/22/12/519032212.db2.gz SCPPVTHBCJMWSF-UHFFFAOYSA-N 0 0 426.332 3.843 40 30 IHEBRN C=CCn1c2ccccc2nc1N1CCC(C(=O)NCc2ccc(OC)cc2OC)CC1 ZINC000012116492 519268140 /nfs/dbraw/zinc/26/81/40/519268140.db2.gz DWNXMWIDHZFWKE-UHFFFAOYSA-N 0 0 434.540 3.772 40 30 IHEBRN C=CCn1c2nnc(S[C@@H](C)c3nc(-c4cccnc4)no3)n2c2ccccc2c1=O ZINC000040028149 519274207 /nfs/dbraw/zinc/27/42/07/519274207.db2.gz OFBZLNNNNHKITH-ZDUSSCGKSA-N 0 0 431.481 3.529 40 30 IHEBRN CC(C)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302370 519836670 /nfs/dbraw/zinc/83/66/70/519836670.db2.gz MUEVMJYSRMGBDE-WHFQQUSYSA-N 0 0 446.569 3.793 40 30 IHEBRN CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N1CCN(Cc2ccccc2)CC1 ZINC000013306684 520396839 /nfs/dbraw/zinc/39/68/39/520396839.db2.gz UNLDFCQBXMCKNU-NHFJDJAPSA-N 0 0 434.462 3.812 40 30 IHEBRN CCN(CC)S(=O)(=O)c1ccc(N=NCc2c(C)[nH]c3ccccc32)c([N+](=O)[O-])c1 ZINC000012601289 520798971 /nfs/dbraw/zinc/79/89/71/520798971.db2.gz QPTRDQVSTAZNIL-FYJGNVAPSA-N 0 0 429.502 3.861 40 30 IHEBRN CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1C ZINC000226065454 521191267 /nfs/dbraw/zinc/19/12/67/521191267.db2.gz LYPFAKMGSLIDBG-UHFFFAOYSA-N 0 0 441.553 3.598 40 30 IHEBRN CCOc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1 ZINC000004763461 521423803 /nfs/dbraw/zinc/42/38/03/521423803.db2.gz KUZRGNMDRJPKED-JBYOLUDKSA-N 0 0 441.524 3.650 40 30 IHEBRN CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(S(=O)(=O)CCO)cc1 ZINC000016161128 523708140 /nfs/dbraw/zinc/70/81/40/523708140.db2.gz MSTOZZAZZCKOPN-UHFFFAOYSA-N 0 0 434.521 3.740 40 30 IHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)cc1 ZINC000004763799 523943017 /nfs/dbraw/zinc/94/30/17/523943017.db2.gz UIDDXYTVTPXDPS-QHLBDZCJSA-N 0 0 431.916 3.905 40 30 IHEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2C)cc1 ZINC000032503845 524243012 /nfs/dbraw/zinc/24/30/12/524243012.db2.gz CJYATLSOPLIWPT-YMYHBSLRSA-N 0 0 448.997 3.801 40 30 IHEBRN COc1ccccc1Nc1nc2no[nH]c-2nc1=NN=Cc1ccc(Br)cc1 ZINC000033903793 524649835 /nfs/dbraw/zinc/64/98/35/524649835.db2.gz CNRPQNMHGWPMJQ-JMIUGGIZSA-N 0 0 440.261 3.974 40 30 IHEBRN COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1 ZINC000006177263 524910009 /nfs/dbraw/zinc/91/00/09/524910009.db2.gz WCVSBSAAOLZBAL-FATZIPQQSA-N 0 0 433.508 3.951 40 30 IHEBRN COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC ZINC000006177487 525384779 /nfs/dbraw/zinc/38/47/79/525384779.db2.gz WBTMVYVPHFGVDI-PSLXWICFSA-N 0 0 433.508 3.951 40 30 IHEBRN Cc1ccc(S(=O)(=O)[C@@H]2CCCCC2N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000104167583 525628510 /nfs/dbraw/zinc/62/85/10/525628510.db2.gz GISPFVCSQBFBTA-JUJXNAJKSA-N 0 0 432.458 3.996 40 30 IHEBRN Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)o2)cc1 ZINC000036628638 525956921 /nfs/dbraw/zinc/95/69/21/525956921.db2.gz BZZZXVKVGLCHJK-IZZDOVSWSA-N 0 0 443.463 3.896 40 30 IHEBRN N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=S)Nc2ccc(F)cc2)CC1)OCO3 ZINC000035311336 526581540 /nfs/dbraw/zinc/58/15/40/526581540.db2.gz HWVHDKKKNXYAMO-UHFFFAOYSA-N 0 0 449.511 3.883 40 30 IHEBRN Nc1nc(N2CCOCC2)nc2c1[C@@H](c1cccc3ccccc31)C1=C(CCCC1=O)N2 ZINC000020635611 527557053 /nfs/dbraw/zinc/55/70/53/527557053.db2.gz DWTFXMJIOFOSQB-FQEVSTJZSA-N 0 0 427.508 3.613 40 30 IHEBRN COc1cccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(Cl)cc3)S2)c1 ZINC000009059198 555508506 /nfs/dbraw/zinc/50/85/06/555508506.db2.gz XSSKXJDHFLHRAH-VJUVOTIISA-N 0 0 430.917 3.689 40 30 IHEBRN CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N/c1cccc(F)c1 ZINC000100196139 555661785 /nfs/dbraw/zinc/66/17/85/555661785.db2.gz DWTBAPPZUWJKHH-LWYOUWALSA-N 0 0 429.473 3.593 40 30 IHEBRN C=CCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C)ccc1OC ZINC000035045183 555702923 /nfs/dbraw/zinc/70/29/23/555702923.db2.gz IRLRACOPSLKCTR-UHFFFAOYSA-N 0 0 442.459 3.520 40 30 IHEBRN 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)cc1 ZINC000034902872 555929587 /nfs/dbraw/zinc/92/95/87/555929587.db2.gz JJODYIVJJCBWJV-HLBGSYOWSA-N 0 0 425.525 3.950 40 30 IHEBRN C=C(N=Cc1ccccc1[N+](=O)[O-])C(C(=O)OCC)=C(NNO)c1ccccc1[N+](=O)[O-] ZINC000005518801 556057821 /nfs/dbraw/zinc/05/78/21/556057821.db2.gz BGJSGVFLJCBIIF-IHZOXKRASA-N 0 0 441.400 3.771 40 30 IHEBRN CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCC(=O)OC ZINC000006600559 556096873 /nfs/dbraw/zinc/09/68/73/556096873.db2.gz BQNOXKBURADUGJ-WOJGMQOQSA-N 0 0 430.457 3.668 40 30 IHEBRN Brc1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)o1 ZINC000408725396 556155656 /nfs/dbraw/zinc/15/56/56/556155656.db2.gz FUCCSGXKQOKWAE-FYJGNVAPSA-N 0 0 442.321 3.829 40 30 IHEBRN C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000008834087 556225414 /nfs/dbraw/zinc/22/54/14/556225414.db2.gz KROKHNCQXGIQCY-QUUARBKMSA-N 0 0 445.541 3.739 40 30 IHEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C(C)C)cc2)c1 ZINC000032503509 556538311 /nfs/dbraw/zinc/53/83/11/556538311.db2.gz INBCLBFESGTVEO-DGACYOFESA-N 0 0 442.606 3.963 40 30 IHEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504272 556538763 /nfs/dbraw/zinc/53/87/63/556538763.db2.gz GQGMMKAPLMMHPJ-YTCPRFGJSA-N 0 0 430.551 3.880 40 30 IHEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)C)cc2)cc1 ZINC000032503515 556538769 /nfs/dbraw/zinc/53/87/69/556538769.db2.gz HUZQKMHKCTVMSD-QPBJCBRQSA-N 0 0 442.606 3.963 40 30 IHEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1 ZINC000033936394 556570020 /nfs/dbraw/zinc/57/00/20/556570020.db2.gz WRYFIHYCEODQDR-WNYOCNMUSA-N 0 0 443.565 3.596 40 30 IHEBRN Cc1ccc(S(=O)(=O)N=C2C=C(Br)C(=O)C(Br)=C2C)cc1 ZINC000016807748 556644520 /nfs/dbraw/zinc/64/45/20/556644520.db2.gz SONGXVNDWBAGLD-SFQUDFHCSA-N 0 0 433.121 3.655 40 30 IHEBRN C=CCNC(=S)Nc1nc(N2Cc3ccccc3C2)cc(N2Cc3ccccc3C2)n1 ZINC000225925480 556683420 /nfs/dbraw/zinc/68/34/20/556683420.db2.gz FALKYSZJZGYEHG-UHFFFAOYSA-N 0 0 428.565 3.989 40 30 IHEBRN COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@@H]3C2=O)c1 ZINC000101188173 556749233 /nfs/dbraw/zinc/74/92/33/556749233.db2.gz HKOMONGSAWTIIM-ZRBLBEILSA-N 0 0 425.444 3.618 40 30 IHEBRN COC(=O)c1ccc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1Cl ZINC000408858538 556871331 /nfs/dbraw/zinc/87/13/31/556871331.db2.gz PYOMCCJYWVHJPY-MXAYSNPKSA-N 0 0 439.899 3.691 40 30 IHEBRN CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OC)c2)C(=O)N1CC ZINC000408929816 556893872 /nfs/dbraw/zinc/89/38/72/556893872.db2.gz OMFYBEKKXWFKAX-PJWMCXKQSA-N 0 0 426.922 3.603 40 30 IHEBRN COCCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\c1ccc(OC)cc1 ZINC000408931058 556894473 /nfs/dbraw/zinc/89/44/73/556894473.db2.gz GPCPPIRGAHMEKI-JDJFWADASA-N 0 0 428.510 3.963 40 30 IHEBRN C#CCOc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I ZINC000408932426 556896093 /nfs/dbraw/zinc/89/60/93/556896093.db2.gz 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C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O ZINC000019558282 568854521 /nfs/dbraw/zinc/85/45/21/568854521.db2.gz VJOZRJLJTJQAEQ-UKILVPOCSA-N 0 0 448.563 3.557 40 30 IHEBRN C=CCOc1cccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1 ZINC000218485311 568883986 /nfs/dbraw/zinc/88/39/86/568883986.db2.gz AOZDPYHNPVWDSO-AWEZNQCLSA-N 0 0 438.933 3.707 40 30 IHEBRN C=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)c2cnccn2)CC1 ZINC000257233553 568921903 /nfs/dbraw/zinc/92/19/03/568921903.db2.gz GPSNKRSQHUGHMM-UHFFFAOYSA-N 0 0 446.576 3.972 40 30 IHEBRN CCOc1ccc(NC(=O)COC(=O)CO/N=C2\c3ccccc3[C@@H]3C=CC=C[C@@H]23)cc1 ZINC000138015813 568923337 /nfs/dbraw/zinc/92/33/37/568923337.db2.gz FDLKESGTDGEYTL-MWNQXKMBSA-N 0 0 432.476 3.827 40 30 IHEBRN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccc(Cl)cc3)n1N)CCCC2 ZINC000008659323 569219054 /nfs/dbraw/zinc/21/90/54/569219054.db2.gz KZXBBKHAOWWWSN-UHFFFAOYSA-N 0 0 444.973 3.855 40 30 IHEBRN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000033731424 569246190 /nfs/dbraw/zinc/24/61/90/569246190.db2.gz IWCVYZAZOXBKOS-QGZVFWFLSA-N 0 0 441.601 3.805 40 30 IHEBRN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000033740895 569246370 /nfs/dbraw/zinc/24/63/70/569246370.db2.gz KXIMFQRHPJRYHP-OAHLLOKOSA-N 0 0 439.516 3.825 40 30 IHEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)Nc2ccc(C)cc2)c(OCC)c1 ZINC000033580118 569261692 /nfs/dbraw/zinc/26/16/92/569261692.db2.gz CCJQZEXZRJYNSS-WYMPLXKRSA-N 0 0 448.976 3.883 40 30 IHEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)Nc2ccccc2)c(OCC)c1 ZINC000033694792 569261856 /nfs/dbraw/zinc/26/18/56/569261856.db2.gz FYOUVXJGUVCUCU-FSJBWODESA-N 0 0 434.949 3.574 40 30 IHEBRN Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C2=O)cc1 ZINC000409017202 569286789 /nfs/dbraw/zinc/28/67/89/569286789.db2.gz LHXGPGQNLDXTND-NDENLUEZSA-N 0 0 426.432 3.658 40 30 IHEBRN CC(=O)c1sc(NC(=O)CSc2nnc(COc3ccccc3F)o2)c(C#N)c1C ZINC000409385398 569287620 /nfs/dbraw/zinc/28/76/20/569287620.db2.gz KSLDSOXDSAXLEA-UHFFFAOYSA-N 0 0 446.485 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