smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(-c2cc(C(F)(F)F)nc(N=NCc3ccc(F)s3)n2)c1 ZINC000225390496 231034019 /nfs/dbraw/zinc/03/40/19/231034019.db2.gz OSOXKFFLOBSRMP-LSFURLLWSA-N 0 0 396.369 4.818 40 30 GJEBRN N#Cc1ccccc1CO/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000408592115 231071241 /nfs/dbraw/zinc/07/12/41/231071241.db2.gz LBUKSHWAQJFOTA-SSDVNMTOSA-N 0 0 381.775 4.931 40 30 GJEBRN COc1c(/C=C2/Sc3ccccc3C2=O)cc(Br)cc1[N+](=O)[O-] ZINC000408718445 231105124 /nfs/dbraw/zinc/10/51/24/231105124.db2.gz YCHOEAUQVHTUSG-VGOFMYFVSA-N 0 0 392.230 4.695 40 30 GJEBRN COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)c(OC)c1 ZINC000408844240 231120234 /nfs/dbraw/zinc/12/02/34/231120234.db2.gz CRCGPNQXGNWBAU-MFOYZWKCSA-N 0 0 388.876 4.557 40 30 GJEBRN COc1ccccc1/C=N/c1sc2c(c1C(=O)NCc1ccco1)CCCC2 ZINC000408847137 231120307 /nfs/dbraw/zinc/12/03/07/231120307.db2.gz LTCVQSKOSIMKFN-ZMOGYAJESA-N 0 0 394.496 4.909 40 30 GJEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(OCc3cccc(Cl)c3)cc2)nc1 ZINC000408890960 231124767 /nfs/dbraw/zinc/12/47/67/231124767.db2.gz JBBAAXGMLSESQJ-SSDVNMTOSA-N 0 0 382.807 4.668 40 30 GJEBRN O=C(COc1ccc(/C=N\c2ccccc2Cl)cc1)NCCc1ccccc1 ZINC000408801290 231115214 /nfs/dbraw/zinc/11/52/14/231115214.db2.gz UULDJFMLQXXYHO-QQXSKIMKSA-N 0 0 392.886 4.828 40 30 GJEBRN Fc1ccccc1/N=C\c1cc(Br)c(I)o1 ZINC000408953388 231135243 /nfs/dbraw/zinc/13/52/43/231135243.db2.gz PEBOLMPMBXNQPI-UUASQNMZSA-N 0 0 393.981 4.536 40 30 GJEBRN O=[N+]([O-])c1ccc(N2CCCCC2)c(C=[NH+][N-]c2nc3ccccc3s2)c1 ZINC000409000839 231145166 /nfs/dbraw/zinc/14/51/66/231145166.db2.gz NGOPQKBNNUXMAF-DEDYPNTBSA-N 0 0 381.461 4.641 40 30 GJEBRN Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(C#N)cc1 ZINC000408931280 231133390 /nfs/dbraw/zinc/13/33/90/231133390.db2.gz JKYDOUSKSNSQTI-YZSQISJMSA-N 0 0 384.483 4.553 40 30 GJEBRN O=[N+]([O-])c1cccnc1N=NCc1ccc2c(ccn2Cc2cccc(F)c2)c1 ZINC000409246039 231187805 /nfs/dbraw/zinc/18/78/05/231187805.db2.gz CYYHFGCLGZUROB-CFRMEGHHSA-N 0 0 389.390 4.578 40 30 GJEBRN CCn1c(C)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1C ZINC000409287249 231188720 /nfs/dbraw/zinc/18/87/20/231188720.db2.gz ZQRZDMFSOAJFEV-UHFFFAOYSA-N 0 0 376.504 4.765 40 30 GJEBRN CN(C)c1ccc(-c2c(C#N)c(N)ncc2-c2ccccc2)cc1Br ZINC000408977775 529774269 /nfs/dbraw/zinc/77/42/69/529774269.db2.gz FOAAVBBNEXIJAR-UHFFFAOYSA-N 0 0 393.288 4.528 40 30 GJEBRN Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(Br)cc3)S2)c1 ZINC000006266264 209641465 /nfs/dbraw/zinc/64/14/65/209641465.db2.gz KOCWMASIWQYJTD-YBEGLDIGSA-N 0 0 387.302 4.958 40 30 GJEBRN O=C(Nc1nc2c(cccc2Cl)s1)C(F)(F)C(F)(F)C(F)(F)F ZINC000001572586 209332438 /nfs/dbraw/zinc/33/24/38/209332438.db2.gz CBNPSKVLXVHBMM-UHFFFAOYSA-N 0 0 380.672 4.721 40 30 GJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(Cl)cc1 ZINC000004189141 204031147 /nfs/dbraw/zinc/03/11/47/204031147.db2.gz SFSJUPHOHNFSES-ZQBYOIRZSA-N 0 0 396.874 4.571 40 30 GJEBRN COc1ccccc1NC(=O)CSc1nc2ccc(C(C)C)cc2cc1C#N ZINC000035288893 204151640 /nfs/dbraw/zinc/15/16/40/204151640.db2.gz NQRPPVXCQJPHRN-UHFFFAOYSA-N 0 0 391.496 4.969 40 30 GJEBRN CCO[C@H]1Oc2ccccc2C(=O)C1=CNc1ccc2nc(SC)sc2c1 ZINC000006710466 204193573 /nfs/dbraw/zinc/19/35/73/204193573.db2.gz CYLCVHBNSYKQRX-RNUYOQPASA-N 0 0 398.509 4.952 40 30 GJEBRN OC1(C#CC2(O)c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21 ZINC000001579000 209168918 /nfs/dbraw/zinc/16/89/18/209168918.db2.gz JRRAMNDQTQXJFQ-UHFFFAOYSA-N 0 0 386.450 4.823 40 30 GJEBRN C=C1CC2(C[C@H](c3ccccc3OC)O[C@H](c3ccccc3OC)C2)OC1=O ZINC000016952724 209165579 /nfs/dbraw/zinc/16/55/79/209165579.db2.gz ONBOURZBYMXYJY-TYABSZSSSA-N 0 0 380.440 4.539 40 30 GJEBRN N#Cc1c(F)cccc1Nc1cc(Cl)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000329035346 209158437 /nfs/dbraw/zinc/15/84/37/209158437.db2.gz RDTQYALUOKVILX-UHFFFAOYSA-N 0 0 392.743 4.992 40 30 GJEBRN CCCCOc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)c(C#N)c1 ZINC000225772629 211926645 /nfs/dbraw/zinc/92/66/45/211926645.db2.gz FFEIEMBOJSJBQD-UHFFFAOYSA-N 0 0 392.499 4.733 40 30 GJEBRN CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)c(C#N)c1 ZINC000225757600 206072500 /nfs/dbraw/zinc/07/25/00/206072500.db2.gz CYCKYNKVTIYFTJ-UHFFFAOYSA-N 0 0 393.443 4.706 40 30 GJEBRN O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000005600703 211623348 /nfs/dbraw/zinc/62/33/48/211623348.db2.gz OGTXUAPVOACWND-LDADJPATSA-N 0 0 391.408 4.746 40 30 GJEBRN COc1ccc([C@@H]2c3c(ccc4ncccc43)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000001440578 211509440 /nfs/dbraw/zinc/50/94/40/211509440.db2.gz HUSYYBPNMLKJNC-HSZRJFAPSA-N 0 0 386.451 4.817 40 30 GJEBRN Cc1ccc(S(=O)(=O)N=C(Nc2c(C)cc(O)cc2C)c2ccccc2)cc1 ZINC000026787075 210506225 /nfs/dbraw/zinc/50/62/25/210506225.db2.gz ATFWSNLIXRYBHL-UHFFFAOYSA-N 0 0 394.496 4.565 40 30 GJEBRN C[C@@H](NC(=O)COc1ccc(/C=N\c2ccc(F)cc2)cc1)c1ccccc1 ZINC000100093555 533081181 /nfs/dbraw/zinc/08/11/81/533081181.db2.gz OWHPQVCUCWDWCK-WZJLVRHISA-N 0 0 376.431 4.833 40 30 GJEBRN CSc1nncn1/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 ZINC000408818422 533089832 /nfs/dbraw/zinc/08/98/32/533089832.db2.gz OCPIUOFBNRBQKP-LSHDLFTRSA-N 0 0 381.892 4.539 40 30 GJEBRN COc1cc([C@H]2N=C(SC)NC(C)=C2C(C)=O)ccc1OCc1ccccc1 ZINC000408732513 533132641 /nfs/dbraw/zinc/13/26/41/533132641.db2.gz WBUPTCCAKRAOBV-OAQYLSRUSA-N 0 0 396.512 4.501 40 30 GJEBRN COc1ccc(/N=C/c2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000409215426 533251686 /nfs/dbraw/zinc/25/16/86/533251686.db2.gz YORREMOEKSPPGK-PXLXIMEGSA-N 0 0 381.453 4.522 40 30 GJEBRN COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=Cc2cccc(Cl)c2)C1=O ZINC000059516273 533266265 /nfs/dbraw/zinc/26/62/65/533266265.db2.gz YIDVGCHUXJUVRH-XDHOZWIPSA-N 0 0 381.859 4.834 40 30 GJEBRN COc1ccc(C(=O)O/N=C(/Cc2ccccc2)c2cccs2)cc1OC ZINC000409055531 533351493 /nfs/dbraw/zinc/35/14/93/533351493.db2.gz ZEGCRAFIIQWHKM-XLNRJJMWSA-N 0 0 381.453 4.569 40 30 GJEBRN COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(C)c([N+](=O)[O-])c3)c2C)cc1 ZINC000408741850 533951998 /nfs/dbraw/zinc/95/19/98/533951998.db2.gz LLWNDWBDJNSTKG-YDZHTSKRSA-N 0 0 391.427 4.848 40 30 GJEBRN COc1ccccc1/C=C1/SC(=Nc2cc(Cl)ccc2Cl)NC1=O ZINC000408748567 533951840 /nfs/dbraw/zinc/95/18/40/533951840.db2.gz FFZWGQFPIUNDGT-OVCLIPMQSA-N 0 0 379.268 4.894 40 30 GJEBRN Cc1cc(C=NNc2nc3ccccc3n2C)c(C)n1-c1oc(C)c(C)c1C#N ZINC000408666515 534014473 /nfs/dbraw/zinc/01/44/73/534014473.db2.gz UYTFDQBDBBWSSA-WYMPLXKRSA-N 0 0 386.459 4.508 40 30 GJEBRN COc1ccc(NC(=O)COc2ccc(/C=N\c3ccc(F)cc3)cc2)cc1 ZINC000100362479 534084448 /nfs/dbraw/zinc/08/44/48/534084448.db2.gz JEJVJVXNLRCJCT-OYKKKHCWSA-N 0 0 378.403 4.602 40 30 GJEBRN C#CCOC(=O)/C=C/c1ccc(OCc2ccc(C)cc2)c(Br)c1 ZINC000226333135 518293458 /nfs/dbraw/zinc/29/34/58/518293458.db2.gz MKTMZJPKXICBFQ-PKNBQFBNSA-N 0 0 385.257 4.526 40 30 GJEBRN C/C(=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1O ZINC000100547854 518448915 /nfs/dbraw/zinc/44/89/15/518448915.db2.gz JGTUIAWDPWRSRL-QOMWVZHYSA-N 0 0 385.511 4.523 40 30 GJEBRN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CCc3onc(-c4cccc(F)c4)c3C1)C2 ZINC000019460755 518658977 /nfs/dbraw/zinc/65/89/77/518658977.db2.gz LRGFJVHGWRQMCM-HJPURHCSSA-N 0 0 380.463 4.748 40 30 GJEBRN C=CCN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(F)cc1 ZINC000224917954 518803615 /nfs/dbraw/zinc/80/36/15/518803615.db2.gz MXSZUCHDODKQRA-UHFFFAOYSA-N 0 0 393.789 4.879 40 30 GJEBRN C=CCOC(=O)c1cc(Cl)c(OC(=O)c2cccc(Cl)c2)c(OCC)c1 ZINC000226307184 518976729 /nfs/dbraw/zinc/97/67/29/518976729.db2.gz RMWWUNOCOFAYQV-UHFFFAOYSA-N 0 0 395.238 4.954 40 30 GJEBRN C=CCOc1ccc(N(CC)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000224944968 519037332 /nfs/dbraw/zinc/03/73/32/519037332.db2.gz LARNLMROEKFKPR-UHFFFAOYSA-N 0 0 386.300 4.773 40 30 GJEBRN Cc1cccc(/N=C\c2cc(Br)c(I)o2)c1 ZINC000408846288 534580452 /nfs/dbraw/zinc/58/04/52/534580452.db2.gz MLYMFCHGMKRVDF-CHHVJCJISA-N 0 0 390.018 4.706 40 30 GJEBRN CN(C)c1ccc(/C=N/c2ccc3c(c2)[C@@H](N2CCOCC2)c2ccccc2-3)cc1 ZINC000017147039 522135075 /nfs/dbraw/zinc/13/50/75/522135075.db2.gz BIDJESMOYAKGJB-UPJKQUEQSA-N 0 0 397.522 4.905 40 30 GJEBRN N#CCOc1ccc([C@@H]2Nc3c(Cl)cc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)cc1 ZINC000409159133 534697023 /nfs/dbraw/zinc/69/70/23/534697023.db2.gz ZGUMHUWQZIEMQF-BXWFABGCSA-N 0 0 381.819 4.977 40 30 GJEBRN N#CCOc1ccc([C@@H]2Nc3c(Cl)ccc([N+](=O)[O-])c3[C@H]3C=CC[C@@H]32)cc1 ZINC000409167279 534697041 /nfs/dbraw/zinc/69/70/41/534697041.db2.gz IBBOKIRNFGLJTJ-DOXZYTNZSA-N 0 0 381.819 4.977 40 30 GJEBRN CCn1nccc1/C=C1\C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]2(C)C1=O ZINC000071785072 523707144 /nfs/dbraw/zinc/70/71/44/523707144.db2.gz PROOCHLOKDKNMI-MRADEKJBSA-N 0 0 376.500 4.727 40 30 GJEBRN CCc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc2c(c1)OCO2 ZINC000101764507 523850698 /nfs/dbraw/zinc/85/06/98/523850698.db2.gz QCMPXYKQOSHORG-LJYWYDBESA-N 0 0 376.456 4.731 40 30 GJEBRN Cc1ccc(/N=C2/c3ccccc3N(CN3CCc4ccccc4C3)C2=O)cc1C ZINC000100102038 525970054 /nfs/dbraw/zinc/97/00/54/525970054.db2.gz NGQKQWZTMYVVMG-RFBIWTDZSA-N 0 0 395.506 4.787 40 30 GJEBRN C=CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O ZINC000409069292 526408176 /nfs/dbraw/zinc/40/81/76/526408176.db2.gz IIHBVRIFBNGCMW-DHDCSXOGSA-N 0 0 390.804 4.731 40 30 GJEBRN C/N=C1/S/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C(=O)N1C ZINC000408928440 526416125 /nfs/dbraw/zinc/41/61/25/526416125.db2.gz BIHUMBFXGFFFNP-IZSQXYTLSA-N 0 0 388.492 4.951 40 30 GJEBRN C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCC ZINC000223412562 526630070 /nfs/dbraw/zinc/63/00/70/526630070.db2.gz JUNGLOAOHGOAAD-OAQYLSRUSA-N 0 0 384.907 4.512 40 30 GJEBRN C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCC ZINC000223412617 526638365 /nfs/dbraw/zinc/63/83/65/526638365.db2.gz JUNGLOAOHGOAAD-NRFANRHFSA-N 0 0 384.907 4.512 40 30 GJEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1 ZINC000106781861 526834299 /nfs/dbraw/zinc/83/42/99/526834299.db2.gz OLUWKGYCVIGQOD-HKWRFOASSA-N 0 0 395.480 4.675 40 30 GJEBRN C=CCOc1ccc(NC(=O)C2(C)COC3(CCCC3)OC2)c2ccccc12 ZINC000225916376 526893042 /nfs/dbraw/zinc/89/30/42/526893042.db2.gz HZLHSTUVMVGMIM-UHFFFAOYSA-N 0 0 381.472 4.667 40 30 GJEBRN C=CCOc1ccc(NC(=S)NCCCN(CC)c2ccc(C)cc2)cc1 ZINC000225734737 526893910 /nfs/dbraw/zinc/89/39/10/526893910.db2.gz CWDPDUHTYOWNDY-UHFFFAOYSA-N 0 0 383.561 4.763 40 30 GJEBRN C#CCOc1c(Br)cc(Br)cc1CNc1ccccc1 ZINC000409120369 527085918 /nfs/dbraw/zinc/08/59/18/527085918.db2.gz ZCFRULOVTOMYDB-UHFFFAOYSA-N 0 0 395.094 4.836 40 30 GJEBRN C#CCOc1c(Cl)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1OCC ZINC000409106232 527087337 /nfs/dbraw/zinc/08/73/37/527087337.db2.gz MSZNUPUMNKTYNC-YSURURNPSA-N 0 0 397.784 4.611 40 30 GJEBRN C#CCOc1c(Cl)cc(CNc2ccc(Br)cc2)cc1OC ZINC000409198254 527087576 /nfs/dbraw/zinc/08/75/76/527087576.db2.gz AYTCNEQACAAQAV-UHFFFAOYSA-N 0 0 380.669 4.735 40 30 GJEBRN C#CCOc1ccc(Br)cc1/C=C1/c2ccccc2N(CCC)C1=O ZINC000409122546 527093351 /nfs/dbraw/zinc/09/33/51/527093351.db2.gz ZJJUPVFGYQPRLW-JXAWBTAJSA-N 0 0 396.284 4.758 40 30 GJEBRN C#CCOc1ccc2ccccc2c1/C=C1/S/C(=N\C(C)C)N(C(C)C)C1=O ZINC000409208521 527117311 /nfs/dbraw/zinc/11/73/11/527117311.db2.gz GNIAKIAYFCJZHP-NFEGURHZSA-N 0 0 392.524 4.941 40 30 GJEBRN C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OCC)c1OC ZINC000408904178 527227661 /nfs/dbraw/zinc/22/76/61/527227661.db2.gz FYOBZBNEZBRXJI-XSFVSMFZSA-N 0 0 376.456 4.629 40 30 GJEBRN C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)ccc1OCc1cccc(C)c1 ZINC000408848383 527228889 /nfs/dbraw/zinc/22/88/89/527228889.db2.gz YKWCMXSVHPLIGF-WRKLRJIISA-N 0 0 392.524 4.834 40 30 GJEBRN C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OCC)c1OCC ZINC000409086111 527229131 /nfs/dbraw/zinc/22/91/31/527229131.db2.gz YLEZKVQTADXHEF-RGEXLXHISA-N 0 0 377.440 4.557 40 30 GJEBRN C=CCn1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)c2ccccc21 ZINC000408784250 527363222 /nfs/dbraw/zinc/36/32/22/527363222.db2.gz PTWFFLUEONSLJC-LJJBLSSYSA-N 0 0 389.524 4.989 40 30 GJEBRN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccccc1)c1ccc(C)cc1 ZINC000408973678 527537395 /nfs/dbraw/zinc/53/73/95/527537395.db2.gz OFEPGOIYNZLBGG-NXQYYGPPSA-N 0 0 383.495 4.762 40 30 GJEBRN CCCCCCCCCCCCNC(=O)C(=O)NCCc1c[nH]c2ccccc12 ZINC000408710201 528123182 /nfs/dbraw/zinc/12/31/82/528123182.db2.gz RUUVKHNYXZIRFY-UHFFFAOYSA-N 0 0 399.579 4.864 40 30 GJEBRN CCCCCCCc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C ZINC000408562180 528138718 /nfs/dbraw/zinc/13/87/18/528138718.db2.gz NWVDXQMFEHWXPH-UHFFFAOYSA-N 0 0 380.945 4.712 40 30 GJEBRN CCOc1c(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cccc1OC ZINC000408911709 528166679 /nfs/dbraw/zinc/16/66/79/528166679.db2.gz NZAAGPFCPUARSK-DLTWUOELSA-N 0 0 382.485 4.636 40 30 GJEBRN CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)ccc1O ZINC000408854062 528197845 /nfs/dbraw/zinc/19/78/45/528197845.db2.gz WSJGMWOVXJCTDF-MFOYZWKCSA-N 0 0 388.876 4.644 40 30 GJEBRN CCOc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1OCC ZINC000408860121 528370527 /nfs/dbraw/zinc/37/05/27/528370527.db2.gz VXLPQQBUVFJGIF-PDGQHHTCSA-N 0 0 386.448 4.515 40 30 GJEBRN CCOc1ccc(/N=C\c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000409216995 528374295 /nfs/dbraw/zinc/37/42/95/528374295.db2.gz QMOKSBDKENMNOV-KQWNVCNZSA-N 0 0 395.480 4.912 40 30 GJEBRN CCOc1ccc([C@H](C)NC(=S)Nc2ccc(CC#N)cc2)cc1OCC ZINC000225749947 528605991 /nfs/dbraw/zinc/60/59/91/528605991.db2.gz OUDPQIPEMGAVMU-HNNXBMFYSA-N 0 0 383.517 4.598 40 30 GJEBRN CCOc1cccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1 ZINC000409294725 528632468 /nfs/dbraw/zinc/63/24/68/528632468.db2.gz BOZLCNPZTQRAFJ-UHFFFAOYSA-N 0 0 375.472 4.725 40 30 GJEBRN CCCCOc1cccc(C(=O)NC(=S)Nc2sc(C)c(C)c2C#N)c1 ZINC000408628179 528690772 /nfs/dbraw/zinc/69/07/72/528690772.db2.gz QHNNOVSMSGYZIB-UHFFFAOYSA-N 0 0 387.530 4.542 40 30 GJEBRN CCOCCN1C(=O)/C(=C/c2ccccc2OCC)S/C1=N/c1ccccc1 ZINC000408928746 528727124 /nfs/dbraw/zinc/72/71/24/528727124.db2.gz HCGOEUDAACJAJE-OPAWIXSSSA-N 0 0 396.512 4.726 40 30 GJEBRN CCN1C(=O)/C(=C\C=C\c2ccc(OC)cc2)S/C1=N/c1ccc(OC)cc1 ZINC000409244022 528944631 /nfs/dbraw/zinc/94/46/31/528944631.db2.gz WMBHDLAGYPVYFH-HYYNFHDDSA-N 0 0 394.496 4.884 40 30 GJEBRN 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Cc1ccc(/N=C\c2cc(Br)c(N(C)C)o2)c(Br)c1 ZINC000408847234 534252044 /nfs/dbraw/zinc/25/20/44/534252044.db2.gz MIBKXIKRXSNWJZ-IUXPMGMMSA-N 0 0 386.087 4.930 40 30 GJEBRN C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118929920 518359731 /nfs/dbraw/zinc/35/97/31/518359731.db2.gz FPQBODBPYVBNMU-WSLKUVFHSA-N 0 0 398.543 4.816 40 30 GJEBRN C(=N\N1CCN(/N=C\c2cccc3ccccc23)CC1)\c1cccc2ccccc12 ZINC000004990765 518381573 /nfs/dbraw/zinc/38/15/73/518381573.db2.gz MYWMQPDVLCZSLS-RSSRHXQMSA-N 0 0 392.506 4.979 40 30 GJEBRN C=CCN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000224655632 518815414 /nfs/dbraw/zinc/81/54/14/518815414.db2.gz RFSZQZXSBMKUMN-UHFFFAOYSA-N 0 0 386.300 4.692 40 30 GJEBRN C=CCN1C(=O)/C(=C/c2cccc(OCc3ccc(C)cc3)c2)SC1=S ZINC000013547590 518828860 /nfs/dbraw/zinc/82/88/60/518828860.db2.gz GSXZQIJLBFSHJG-UYRXBGFRSA-N 0 0 381.522 4.961 40 30 GJEBRN C=CCOc1ccc(Cl)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 ZINC000019972681 519035851 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Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)S2)c1 ZINC000409103222 570699451 /nfs/dbraw/zinc/69/94/51/570699451.db2.gz VLPXWKKOFIJAIK-MOSHPQCFSA-N 0 0 395.503 4.934 40 30 GJEBRN C=CCSC1=NN2[C@H](c3ccc(C(C)C)cc3)Nc3ccccc3[C@@H]2C(=O)N1 ZINC000588229135 570746404 /nfs/dbraw/zinc/74/64/04/570746404.db2.gz HMTXYJYIMSQAPZ-WOJBJXKFSA-N 0 0 392.528 4.597 40 30 GJEBRN COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(OC)c2C#N)c(OC)c1 ZINC000001103458 570753553 /nfs/dbraw/zinc/75/35/53/570753553.db2.gz UEALKDVEKLQDNE-UHFFFAOYSA-N 0 0 380.831 4.966 40 30 GJEBRN CCCOC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000169795743 570786007 /nfs/dbraw/zinc/78/60/07/570786007.db2.gz WEPWYPQKENHJFS-UHFFFAOYSA-N 0 0 386.157 4.653 40 30 GJEBRN O=C1N/C(=N/c2ccc3ccccc3c2)S/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000016676186 570914148 /nfs/dbraw/zinc/91/41/48/570914148.db2.gz YFAGHBDSKBQQJF-WQRHYEAKSA-N 0 0 375.409 4.640 40 30 GJEBRN C[C@H]1CC/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000585139723 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Fc1ccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2)cc1 ZINC000408930866 534472289 /nfs/dbraw/zinc/47/22/89/534472289.db2.gz DAHVSSKHJZHOBY-YZSQISJMSA-N 0 0 390.458 4.992 40 30 GJEBRN CCCOc1ccc(C2=NOC(=O)/C2=C\c2cccc(Br)c2)cc1 ZINC000101662474 520340146 /nfs/dbraw/zinc/34/01/46/520340146.db2.gz GUJXAYOGNJMSDQ-ATVHPVEESA-N 0 0 386.245 4.582 40 30 GJEBRN CCOc1cc(C=Nc2nc[nH]n2)ccc1OCc1ccc(Cl)cc1Cl ZINC000100226448 520645107 /nfs/dbraw/zinc/64/51/07/520645107.db2.gz QZKYMYXZOLVHQA-ZVBGSRNCSA-N 0 0 391.258 4.840 40 30 GJEBRN Cc1cccc(-n2cccc2/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1 ZINC000408960759 534568846 /nfs/dbraw/zinc/56/88/46/534568846.db2.gz IQJVGNINQATCPW-CPNJWEJPSA-N 0 0 377.444 4.816 40 30 GJEBRN CCn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 ZINC000118916078 523305299 /nfs/dbraw/zinc/30/52/99/523305299.db2.gz LNURYWGKYJSNOL-NIDHZYOMSA-N 0 0 396.575 4.869 40 30 GJEBRN Cc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C1C(=O)C[C@@H](c3ccccc3)CC1=N2 ZINC000008559751 534707208 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ZINC000020761791 570282201 /nfs/dbraw/zinc/28/22/01/570282201.db2.gz CBNIHNMFYIHEHI-ZMOGYAJESA-N 0 0 398.846 4.519 40 30 GJEBRN COc1ccccc1CN/N=C/c1ccc(-c2ccc(Br)cc2)o1 ZINC000020761732 570282281 /nfs/dbraw/zinc/28/22/81/570282281.db2.gz OAZDAGDRWMGFBW-LPYMAVHISA-N 0 0 385.261 4.841 40 30 GJEBRN C=CCn1c(-c2ccccc2)nn(CC(=O)N(c2ccccc2)C(C)C)c1=S ZINC000006883866 570295323 /nfs/dbraw/zinc/29/53/23/570295323.db2.gz FGVNCVYHXHISBF-UHFFFAOYSA-N 0 0 392.528 4.709 40 30 GJEBRN O=C(Cc1nc2cc(Cl)cc([N+](=O)[O-])c2[nH]c1=O)c1ccc2ccccc2c1 ZINC000104238077 570299873 /nfs/dbraw/zinc/29/98/73/570299873.db2.gz BWCNQUAZIJEXGE-YBEGLDIGSA-N 0 0 393.786 4.532 40 30 GJEBRN C#CCOC(=O)c1cc(Cl)c(OCc2ccccc2Cl)c(OCC)c1 ZINC000216829737 570303978 /nfs/dbraw/zinc/30/39/78/570303978.db2.gz PDJKXNCFCQFRSS-UHFFFAOYSA-N 0 0 379.239 4.761 40 30 GJEBRN C#CCN1C(=O)S/C(=C\c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)C1=O ZINC000208257059 570309702 /nfs/dbraw/zinc/30/97/02/570309702.db2.gz KDKMYLQNEMJURX-CHROMADKSA-N 0 0 388.920 4.732 40 30 GJEBRN C#CCOc1c(Br)cc(CNc2ccc(F)cc2)cc1OCC ZINC000006959249 570403221 /nfs/dbraw/zinc/40/32/21/570403221.db2.gz WFNCIWJEIXYPDP-UHFFFAOYSA-N 0 0 378.241 4.611 40 30 GJEBRN CC/N=C1\S/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)C(=O)N1CC ZINC000005552130 570445430 /nfs/dbraw/zinc/44/54/30/570445430.db2.gz LZNZKTPZFLSWGG-DJOYVXLESA-N 0 0 380.513 4.886 40 30 GJEBRN C=CCSc1nnc(NC(=O)[C@H](CC)Oc2cccc3ccccc32)s1 ZINC000225845603 570457749 /nfs/dbraw/zinc/45/77/49/570457749.db2.gz UZTCNNMHOGWVBI-HNNXBMFYSA-N 0 0 385.514 4.766 40 30 GJEBRN CCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Cl)c2)C2=C1CCCC2=O ZINC000000780236 570479914 /nfs/dbraw/zinc/47/99/14/570479914.db2.gz YXLOVZOHPSUMCS-UHFFFAOYSA-N 0 0 385.891 4.869 40 30 GJEBRN COc1ccc(/N=C/c2cc(Br)ccc2O)cc1Br ZINC000006736684 570491149 /nfs/dbraw/zinc/49/11/49/570491149.db2.gz MODUOLFHPPOKNQ-CAOOACKPSA-N 0 0 385.055 4.676 40 30 GJEBRN COc1ccccc1NC(=O)[C@H](C#N)Cc1cc2cc(C)cc(C)c2nc1Cl ZINC000000883103 570508531 /nfs/dbraw/zinc/50/85/31/570508531.db2.gz 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/nfs/dbraw/zinc/65/69/62/570656962.db2.gz NJVDBVNKPRTYDX-DEDYPNTBSA-N 0 0 378.344 4.741 40 30 GJEBRN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1F ZINC000005130191 570659132 /nfs/dbraw/zinc/65/91/32/570659132.db2.gz JJTUNGAQQYCFGO-JOCHJYFZSA-N 0 0 390.458 4.741 40 30 GJEBRN COc1ccc(/C=N/OCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1OC ZINC000005405015 570660705 /nfs/dbraw/zinc/66/07/05/570660705.db2.gz QLKQJSBMLZOUQY-ZMOGYAJESA-N 0 0 398.503 4.940 40 30 GJEBRN Cc1ccc(/N=C/c2cc(Br)c(N3CCOCC3)o2)cc1Cl ZINC000059678899 570660896 /nfs/dbraw/zinc/66/08/96/570660896.db2.gz QAIFDVJRELGSNM-VXLYETTFSA-N 0 0 383.673 4.591 40 30 GJEBRN C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCC ZINC000408773953 570682693 /nfs/dbraw/zinc/68/26/93/570682693.db2.gz KGRMXHCTKQVMLZ-RNHBDSLOSA-N 0 0 394.540 4.976 40 30 GJEBRN CCOc1cc(CN=Nc2nc(C)c(C)s2)ccc1OC(=O)c1ccccc1 ZINC000409027024 570694461 /nfs/dbraw/zinc/69/44/61/570694461.db2.gz QTZJUDCDBHOYOU-LPYMAVHISA-N 0 0 395.484 4.824 40 30 GJEBRN N#Cc1ccc(-c2ccncc2)nc1SCC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000004451097 570789459 /nfs/dbraw/zinc/78/94/59/570789459.db2.gz QCUDLLZUQIYDDV-UHFFFAOYSA-N 0 0 389.524 4.893 40 30 GJEBRN Cc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(C)n1-c1sc(C)c(C)c1C#N ZINC000015229926 570903969 /nfs/dbraw/zinc/90/39/69/570903969.db2.gz ONFGHTZMMFZATN-JJFYIABZSA-N 0 0 393.472 4.998 40 30 GJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(Cl)cc1 ZINC000004189152 570967272 /nfs/dbraw/zinc/96/72/72/570967272.db2.gz SFSJUPHOHNFSES-GCKAQTDUSA-N 0 0 396.874 4.571 40 30 GJEBRN C=CCOc1ccc(C=C2SC(=S)N(c3cccc(C(C)=O)c3)C2=O)cc1 ZINC000005372129 571043175 /nfs/dbraw/zinc/04/31/75/571043175.db2.gz GPFIOWZFCIEXIZ-UNOMPAQXSA-N 0 0 395.505 4.860 40 30 GJEBRN C=CCn1c(COc2ccc(C)cc2)nnc1SCc1ccc(C#N)cc1 ZINC000006845623 571045875 /nfs/dbraw/zinc/04/58/75/571045875.db2.gz KGXRZVFMZYZZOF-UHFFFAOYSA-N 0 0 376.485 4.516 40 30 GJEBRN Cc1cccc(NC(=O)Cn2cc(C#N)c3cc(Br)ccc32)c1C ZINC000059109370 230941795 /nfs/dbraw/zinc/94/17/95/230941795.db2.gz BGNNNKQLPZPSPH-UHFFFAOYSA-N 0 0 382.261 4.531 40 30 GJEBRN CC[C@@H](C)Oc1ccccc1/C=C1\SC(=Nc2ccc(OC)cc2)NC1=O ZINC000408604484 529387266 /nfs/dbraw/zinc/38/72/66/529387266.db2.gz UUIFHZGOPHDZSG-RMENWYJGSA-N 0 0 382.485 4.764 40 30 GJEBRN O/N=C/c1cc(Br)ccc1OCc1ccc(Br)cc1 ZINC000103869870 231014612 /nfs/dbraw/zinc/01/46/12/231014612.db2.gz UYWLCKDUOXZQFR-CAOOACKPSA-N 0 0 385.055 4.599 40 30 GJEBRN Cc1cc(C)nc(Nc2cccc(C(=O)Nc3ccc(C4(C#N)CC4)cc3)c2)n1 ZINC000225914802 231036048 /nfs/dbraw/zinc/03/60/48/231036048.db2.gz LJHKYMQIMUXSQC-UHFFFAOYSA-N 0 0 383.455 4.645 40 30 GJEBRN O=[N+]([O-])c1cccc(CO/N=C/c2ccc(OCc3cccc(F)c3)cc2)c1 ZINC000408595645 231073444 /nfs/dbraw/zinc/07/34/44/231073444.db2.gz XNVUIQPGLVBVTM-YDZHTSKRSA-N 0 0 380.375 4.864 40 30 GJEBRN CCn1c2ccccc2[nH]c1=NN=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000408692080 231095344 /nfs/dbraw/zinc/09/53/44/231095344.db2.gz CXVKOBKSDJSXPA-FYJGNVAPSA-N 0 0 375.388 4.670 40 30 GJEBRN Cn1c2ccccc2[nH]c1=NN=Cc1cn(-c2ccccc2)nc1-c1cccs1 ZINC000408652914 231091573 /nfs/dbraw/zinc/09/15/73/231091573.db2.gz IOGLEORFZVIMDC-OEAKJJBVSA-N 0 0 398.495 4.934 40 30 GJEBRN Cc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c(C)n1C ZINC000408864354 231122597 /nfs/dbraw/zinc/12/25/97/231122597.db2.gz URUWVAOIFYACAW-WYMPLXKRSA-N 0 0 395.528 4.856 40 30 GJEBRN COc1cccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)c1O ZINC000408915692 231130470 /nfs/dbraw/zinc/13/04/70/231130470.db2.gz QOGSUAHOFGNEIW-WBCKRXDOSA-N 0 0 382.485 4.722 40 30 GJEBRN Cc1ccc(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)cc1[N+](=O)[O-] ZINC000408930805 231132276 /nfs/dbraw/zinc/13/22/76/231132276.db2.gz CHZPZOQQNUZEQO-HZHRSRAPSA-N 0 0 391.427 4.750 40 30 GJEBRN Cc1cc(C)nc(Sc2ccc([N+](=O)[O-])cc2/C=N\c2ccc(O)cc2)n1 ZINC000409113701 231164803 /nfs/dbraw/zinc/16/48/03/231164803.db2.gz GAUXJPGKUGOJRP-JAIQZWGSSA-N 0 0 380.429 4.609 40 30 GJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)S2)cc1C ZINC000409096266 231159368 /nfs/dbraw/zinc/15/93/68/231159368.db2.gz JJJOOPQHQJBDMH-MOSHPQCFSA-N 0 0 395.503 4.934 40 30 GJEBRN Cc1cc(=O)[nH]c(Sc2ccc(C=Nc3sc4c(c3C#N)CCCC4)o2)n1 ZINC000409107924 231162827 /nfs/dbraw/zinc/16/28/27/231162827.db2.gz YEKQKAHJVYDLOB-UFFVCSGVSA-N 0 0 396.497 4.797 40 30 GJEBRN COc1cc(/C=N/c2cccc(C)c2C)cc(I)c1OC ZINC000409218902 231182223 /nfs/dbraw/zinc/18/22/23/231182223.db2.gz YBDFMGWIHDEGNK-VXLYETTFSA-N 0 0 395.240 4.676 40 30 GJEBRN O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)ccc1O ZINC000409281772 231188717 /nfs/dbraw/zinc/18/87/17/231188717.db2.gz LTDGNBCSUAVFNP-UHFFFAOYSA-N 0 0 381.863 4.685 40 30 GJEBRN Cc1ccsc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409305082 231188860 /nfs/dbraw/zinc/18/88/60/231188860.db2.gz LOGJKKFYFJGQFP-UHFFFAOYSA-N 0 0 390.306 4.535 40 30 GJEBRN O=C1CSC(=S)N1/N=C/c1ccccc1OCc1cccc2ccccc21 ZINC000409340409 231193147 /nfs/dbraw/zinc/19/31/47/231193147.db2.gz WPNVTPRQBVFTJJ-WSDLNYQXSA-N 0 0 392.505 4.613 40 30 GJEBRN CCc1ccccc1/N=C1\S/C(=C/c2ccc(OC)cc2OC)C(=O)N1CC ZINC000408916227 529563487 /nfs/dbraw/zinc/56/34/87/529563487.db2.gz WGNNYHBUOHJILY-DYEBMTOPSA-N 0 0 396.512 4.890 40 30 GJEBRN O=C1N/C(=N/c2ccccc2Br)S/C1=C/c1c[nH]c2ccccc12 ZINC000018175674 210214933 /nfs/dbraw/zinc/21/49/33/210214933.db2.gz MUXWUAZAZVKTSL-CXUHLZMHSA-N 0 0 398.285 4.822 40 30 GJEBRN CCOc1nc(-c2ccccc2)cc(-c2ccc(N3CCOCC3)cc2)c1C#N ZINC000013214999 210055553 /nfs/dbraw/zinc/05/55/53/210055553.db2.gz YLWSMTNZPPKTIW-UHFFFAOYSA-N 0 0 385.467 4.523 40 30 GJEBRN Cc1sc(NC(=O)Cn2ccc3cc(Br)ccc32)c(C#N)c1C ZINC000006389852 209646404 /nfs/dbraw/zinc/64/64/04/209646404.db2.gz DRTIRRCYCRUWSV-UHFFFAOYSA-N 0 0 388.290 4.593 40 30 GJEBRN Cc1nc2c(cc1C#N)[C@H](Nc1ccc(Cl)cc1)Oc1ccc([N+](=O)[O-])cc1-2 ZINC000001612285 209333882 /nfs/dbraw/zinc/33/38/82/209333882.db2.gz DAHDDFCIAFXETP-HXUWFJFHSA-N 0 0 392.802 4.993 40 30 in-vivo GJEBRN COc1ccc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)c(C#N)cc2c1 ZINC000001354643 209320543 /nfs/dbraw/zinc/32/05/43/209320543.db2.gz AFBMWVIWWJWJIJ-UHFFFAOYSA-N 0 0 391.496 4.969 40 30 GJEBRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\N1CCCCC1)C2=O ZINC000004706064 204066515 /nfs/dbraw/zinc/06/65/15/204066515.db2.gz ZFGXLNALPWRPDS-RIDCCTQBSA-N 0 0 383.576 4.859 40 30 GJEBRN CCCC[P+](CCCC)(CCCC)c1c([O-])cnn(-c2ccccc2)c1=O ZINC000004828405 204079967 /nfs/dbraw/zinc/07/99/67/204079967.db2.gz ZETZUFVRCLLFLJ-UHFFFAOYSA-O 0 0 389.500 4.981 40 30 GJEBRN O=C(CC1=C(O)c2ccccc2C1=C1C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000005839969 204152516 /nfs/dbraw/zinc/15/25/16/204152516.db2.gz WSIXRANOLJEHJJ-HXUWFJFHSA-N 0 0 392.410 4.605 40 30 GJEBRN CCOc1cc(Cl)cc(/C=N/c2ccc(OC)c(Br)c2)c1O ZINC000006464395 204179933 /nfs/dbraw/zinc/17/99/33/204179933.db2.gz QREWJSWKMWHIPM-DJKKODMXSA-N 0 0 384.657 4.966 40 30 GJEBRN CCCCC[C@@H](/C=C/[C@@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O ZINC000008642369 204281661 /nfs/dbraw/zinc/28/16/61/204281661.db2.gz KURMKPDMINCWHJ-UECJHEBNSA-N 0 0 390.520 4.716 40 30 GJEBRN COc1ccc(/C=C2\S/C(=N\c3cccc4ccccc43)NC2=O)cc1OC 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CC(=O)[C@]12CCCC[C@H]1C[C@@H]1[C@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C ZINC000253501305 560037988 /nfs/dbraw/zinc/03/79/88/560037988.db2.gz ZNSPUNVBZGKQFL-CDDBXODPSA-N 0 0 386.576 4.897 40 30 biogenic,in-vitro GJEBRN COc1cc(=O)oc(/C(C)=C/C(C)=C/C(C)=C/[C@]2(C)O[C@H](C)[C@@]3(C)O[C@H]32)c1C ZINC000230140599 560042094 /nfs/dbraw/zinc/04/20/94/560042094.db2.gz LRRJYOPCACBLEA-MHWPPRIHSA-N 0 0 386.488 4.588 40 30 biogenic,in-vitro GJEBRN COc1ccc(C)cc1NC(=O)CSc1nc2cc(C)c(C)cc2cc1C#N ZINC000034791510 570210019 /nfs/dbraw/zinc/21/00/19/570210019.db2.gz KFFWYRYEORBNHP-UHFFFAOYSA-N 0 0 391.496 4.771 40 30 GJEBRN C[C@H]1CC(C)(C)N(C)c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc21 ZINC000208205124 570255255 /nfs/dbraw/zinc/25/52/55/570255255.db2.gz RVYCSFFJYMABTI-XMOVILSBSA-N 0 0 397.435 4.671 40 30 GJEBRN Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1C=NNc1ccccc1[N+](=O)[O-] ZINC000006279791 570263004 /nfs/dbraw/zinc/26/30/04/570263004.db2.gz MUTJKHJVSGCIMT-KEBDBYFISA-N 0 0 390.230 4.842 40 30 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CCCC/N=C1\S/C(=C\c2ccc(OC)c(OC)c2)C(=O)N1CCCC ZINC000005214619 570431427 /nfs/dbraw/zinc/43/14/27/570431427.db2.gz UZQPKMDTAVJIPS-PTPABZONSA-N 0 0 376.522 4.576 40 30 GJEBRN COc1ccccc1OCCCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000001893042 570438750 /nfs/dbraw/zinc/43/87/50/570438750.db2.gz UQWKKOFXPGAPNH-CQSZACIVSA-N 0 0 384.501 4.551 40 30 GJEBRN C=CCN(c1c(C)cc(C)cc1C)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000224963705 570443698 /nfs/dbraw/zinc/44/36/98/570443698.db2.gz JLXVUIGMSBEEPS-UHFFFAOYSA-N 0 0 379.909 4.655 40 30 GJEBRN C=CCSc1nnc(NC(=O)[C@@H](CC)Sc2ccc(Cl)cc2)s1 ZINC000225691662 570457281 /nfs/dbraw/zinc/45/72/81/570457281.db2.gz KTJOBAVQSJNNLA-GFCCVEGCSA-N 0 0 385.967 4.979 40 30 GJEBRN COc1cc(C#N)cc(Br)c1OCc1cccc(Br)c1 ZINC000226326001 570459301 /nfs/dbraw/zinc/45/93/01/570459301.db2.gz BQTISMURQUOZOE-UHFFFAOYSA-N 0 0 397.066 4.671 40 30 GJEBRN C=CCOC(=O)c1cc2nc(-c3cccc(Br)c3)[nH]c2c(Cl)c1 ZINC000226344307 570460397 /nfs/dbraw/zinc/46/03/97/570460397.db2.gz ULQAWQWODZARHS-UHFFFAOYSA-N 0 0 391.652 4.989 40 30 GJEBRN CCN1c2cc(C)c(C=[NH+][N-]c3ccc([N+](=O)[O-])cn3)cc2[C@@H](C)CC1(C)C ZINC000223572462 570471866 /nfs/dbraw/zinc/47/18/66/570471866.db2.gz SBWVMWDPSKOKTE-GIEPYWIESA-N 0 0 381.480 4.856 40 30 GJEBRN CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cccc([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000000792086 570481212 /nfs/dbraw/zinc/48/12/12/570481212.db2.gz PUXIFERRZRBNKP-XIJPWPHISA-N 0 0 385.489 4.657 40 30 GJEBRN Cn1c2ccccc2nc1C(C#N)=NNc1cc(Cl)c(Cl)cc1Cl ZINC000006694471 570488006 /nfs/dbraw/zinc/48/80/06/570488006.db2.gz HIJNBNWIBAGKEH-OEAKJJBVSA-N 0 0 378.650 4.873 40 30 GJEBRN COc1ccc(/N=C/c2cc(C)cc(Br)c2O)cc1Br ZINC000006825421 570495874 /nfs/dbraw/zinc/49/58/74/570495874.db2.gz HLRAOMYJYJGFKE-QGMBQPNBSA-N 0 0 399.082 4.985 40 30 GJEBRN C[C@@H](NC(=S)Nc1ccc(CC#N)cc1)c1ccc(N2CCCCC2)cc1 ZINC000225663975 570599782 /nfs/dbraw/zinc/59/97/82/570599782.db2.gz UHRFUNSGVXPJPO-QGZVFWFLSA-N 0 0 378.545 4.791 40 30 GJEBRN CCc1ccc2nc(SCC(=O)Nc3cccc(C(C)=O)c3)c(C#N)cc2c1 ZINC000004848960 570635091 /nfs/dbraw/zinc/63/50/91/570635091.db2.gz ZKBOXONBJGRWOY-UHFFFAOYSA-N 0 0 389.480 4.602 40 30 GJEBRN Cc1cc(C)c2nc3c(cc2c1)CN(CCCO)/C(=N/c1ccccc1)S3 ZINC000004858448 570639278 /nfs/dbraw/zinc/63/92/78/570639278.db2.gz VAIFWHYNFIZRDY-FCQUAONHSA-N 0 0 377.513 4.829 40 30 GJEBRN COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OC(C)C ZINC000059105818 570650184 /nfs/dbraw/zinc/65/01/84/570650184.db2.gz BEGFCGQBRKPGLJ-WOJGMQOQSA-N 0 0 386.448 4.513 40 30 GJEBRN CC[C@@H]1CCCCN1c1ccc([N+](=O)[O-])cc1C=C1C(=O)c2ccccc2C1=O ZINC000059490084 570659064 /nfs/dbraw/zinc/65/90/64/570659064.db2.gz QPQVMNLYEWKRSS-MRXNPFEDSA-N 0 0 390.439 4.826 40 30 GJEBRN CC[C@H]1CCCCN1c1ccc([N+](=O)[O-])cc1C=C1C(=O)c2ccccc2C1=O ZINC000059490085 570659175 /nfs/dbraw/zinc/65/91/75/570659175.db2.gz QPQVMNLYEWKRSS-INIZCTEOSA-N 0 0 390.439 4.826 40 30 GJEBRN CCOc1ccc(/N=C2/NC(=O)/C(=C\c3c(C)n(C)c4ccccc34)S2)cc1 ZINC000059679080 570660911 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COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 ZINC000006181766 570738473 /nfs/dbraw/zinc/73/84/73/570738473.db2.gz QGCKAODFNXSPEY-CFRMEGHHSA-N 0 0 394.496 4.909 40 30 GJEBRN Cc1nc2n(n1)[C@@H](c1cccc(Cl)c1)C1C(=O)C[C@H](c3ccccc3)CC1=N2 ZINC000008559207 570770943 /nfs/dbraw/zinc/77/09/43/570770943.db2.gz DFEQCQJUIIRKLP-IERDGZPVSA-N 0 0 390.874 4.656 40 30 GJEBRN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)SC1=S ZINC000020160852 570942509 /nfs/dbraw/zinc/94/25/09/570942509.db2.gz IXNGXIIHRQSACE-LDADJPATSA-N 0 0 385.485 4.792 40 30 GJEBRN C[C@@H]1CC(C)(C)N(C)c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc21 ZINC000198075877 570963056 /nfs/dbraw/zinc/96/30/56/570963056.db2.gz ZDNKCJUOZVAGEU-UPMNJHNBSA-N 0 0 377.532 4.996 40 30 GJEBRN Fc1ccc(CN=Nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)s1 ZINC000252483643 570973509 /nfs/dbraw/zinc/97/35/09/570973509.db2.gz FGJAHJLDMGRVLB-GZIVZEMBSA-N 0 0 384.333 4.948 40 30 GJEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)Oc1ccc(C(C)(C)C)cc1 ZINC000222919356 571000034 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4.525 40 30 GJEBRN O=[N+]([O-])c1ccc(COc2ccc(C=NNc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000408911740 231129518 /nfs/dbraw/zinc/12/95/18/231129518.db2.gz OJAGJBKBPMEYNL-BKUYFWCQSA-N 0 0 392.371 4.528 40 30 GJEBRN O=C(COc1ccc(/C=N\c2cccc(Cl)c2)cc1)NCc1ccccc1 ZINC000408805675 231116693 /nfs/dbraw/zinc/11/66/93/231116693.db2.gz BPYOUYLRPXEFIX-OYKKKHCWSA-N 0 0 378.859 4.786 40 30 GJEBRN Fc1ccc(/N=C/c2cc(Br)c(I)o2)cc1 ZINC000408953962 231135296 /nfs/dbraw/zinc/13/52/96/231135296.db2.gz RAIZKUTWOSLLNJ-GIDUJCDVSA-N 0 0 393.981 4.536 40 30 GJEBRN Cc1cc(I)ccc1/N=C\c1ccc(N2CCCC2)cc1 ZINC000408961906 231136057 /nfs/dbraw/zinc/13/60/57/231136057.db2.gz VLFBNOWOPIOZAR-MOSHPQCFSA-N 0 0 390.268 4.950 40 30 GJEBRN N#Cc1ccc(-c2ccc(/C=C3\SC(=Nc4ccc(F)cc4)NC3=O)o2)cc1 ZINC000409024693 231148863 /nfs/dbraw/zinc/14/88/63/231148863.db2.gz ULWASLAGJCROIB-ODLFYWEKSA-N 0 0 389.411 4.849 40 30 GJEBRN Fc1ccccc1COc1ccccc1/C=N/c1ccc(N2CCOCC2)cc1 ZINC000408932440 231133146 /nfs/dbraw/zinc/13/31/46/231133146.db2.gz XBIZLBOCHVETSD-YZSQISJMSA-N 0 0 390.458 4.992 40 30 GJEBRN Cc1cc(N2CCOCC2)ccc1/C=N/c1ccc(Br)c(Cl)c1 ZINC000409070448 231154453 /nfs/dbraw/zinc/15/44/53/231154453.db2.gz XSPKQLZSDDCEQD-CIAFOILYSA-N 0 0 393.712 4.998 40 30 GJEBRN O=[N+]([O-])c1ccccc1-c1ccc(CN=Nc2ccc(C(F)(F)F)cn2)o1 ZINC000409072370 231155400 /nfs/dbraw/zinc/15/54/00/231155400.db2.gz BWXAFPSPHWZMIC-YVNNLAQVSA-N 0 0 376.294 4.715 40 30 GJEBRN Cn1cccc1/C=C1\SC(=Nc2ccccc2)N(CCc2ccccc2)C1=O ZINC000409100598 231160275 /nfs/dbraw/zinc/16/02/75/231160275.db2.gz QMESBYRFYUQCSW-LJUQQBLGSA-N 0 0 387.508 4.872 40 30 GJEBRN O=[N+]([O-])c1cccnc1N=NCc1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000409101254 231160933 /nfs/dbraw/zinc/16/09/33/231160933.db2.gz ATHQDOWJFGDAOH-WSDLNYQXSA-N 0 0 382.807 4.668 40 30 GJEBRN Cc1ccc(COc2ccc(/C=N\OCC(=O)Nc3ccc(C)cc3)cc2)cc1 ZINC000409377440 231197324 /nfs/dbraw/zinc/19/73/24/231197324.db2.gz HYZUQNTYXVAMDT-MYYYXRDXSA-N 0 0 388.467 4.872 40 30 GJEBRN COc1cc(/C=N/c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000409211530 231180900 /nfs/dbraw/zinc/18/09/00/231180900.db2.gz OBJDSGWUSOMWKU-PXLXIMEGSA-N 0 0 381.453 4.522 40 30 GJEBRN Cc1ccc(Oc2ccc(/N=C/c3cn(CC(N)=O)c4ccccc34)cc2)cc1 ZINC000409387073 231199342 /nfs/dbraw/zinc/19/93/42/231199342.db2.gz ZHJILIJVNMWPAA-VULFUBBASA-N 0 0 383.451 4.978 40 30 GJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)cc(OC)c3O)S2)cc1 ZINC000408767414 529664798 /nfs/dbraw/zinc/66/47/98/529664798.db2.gz XHDLYVIHHPJUHF-SXGWCWSVSA-N 0 0 388.876 4.508 40 30 GJEBRN CS/C(=N\c1ccccc1Cl)NC(=O)c1ccc(Br)cc1 ZINC000017749099 210211440 /nfs/dbraw/zinc/21/14/40/210211440.db2.gz VVTKVZPYLASMON-UHFFFAOYSA-N 0 0 383.698 4.883 40 30 GJEBRN Cc1cccc2cc3c(nc12)S/C(=N/C[C@H]1CCCO1)N(Cc1ccco1)C3 ZINC000013116447 210051669 /nfs/dbraw/zinc/05/16/69/210051669.db2.gz NWBNUVKWUXHDII-KGNHYALCSA-N 0 0 393.512 4.779 40 30 GJEBRN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1c[nH]c2ccccc12 ZINC000001447396 209328109 /nfs/dbraw/zinc/32/81/09/209328109.db2.gz RZLAHKGXKLDVKF-CXUHLZMHSA-N 0 0 398.285 4.822 40 30 GJEBRN C=CCSc1ccccc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 ZINC000219805463 209187536 /nfs/dbraw/zinc/18/75/36/209187536.db2.gz OIWOXZPSGQLCSK-UHFFFAOYSA-N 0 0 386.948 4.889 40 30 GJEBRN C=CCOc1ccc(NC(=O)CCCN2c3cccc4cccc(c34)C2=O)cc1 ZINC000219463457 209185108 /nfs/dbraw/zinc/18/51/08/209185108.db2.gz DDQHKEXTOHBGJY-UHFFFAOYSA-N 0 0 386.451 4.784 40 30 GJEBRN COc1ccc(-n2c(N)c(C#N)c(C)c(/N=N/c3ccc(Cl)cc3)c2=O)cc1 ZINC000005536060 204139158 /nfs/dbraw/zinc/13/91/58/204139158.db2.gz VDDPZMLIZFHSJG-OCOZRVBESA-N 0 0 393.834 4.677 40 30 GJEBRN O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000005551396 204139351 /nfs/dbraw/zinc/13/93/51/204139351.db2.gz LEDXODFHMXUCFJ-AUWJEWJLSA-N 0 0 394.239 4.793 40 30 GJEBRN O=[N+]([O-])c1ccc(N=NC(Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000006574859 204184495 /nfs/dbraw/zinc/18/44/95/204184495.db2.gz FYIPOPSKOCRNIR-QOCHGBHMSA-N 0 0 376.372 4.562 40 30 GJEBRN S=C(Nc1ccccc1)Nc1ccccc1NCC#CC#Cc1ccccc1 ZINC000006402800 209143147 /nfs/dbraw/zinc/14/31/47/209143147.db2.gz NTAZWSATMBVHQL-UHFFFAOYSA-N 0 0 381.504 4.963 40 30 GJEBRN Cc1nc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C#N)sc1C ZINC000001354282 205709439 /nfs/dbraw/zinc/70/94/39/205709439.db2.gz RSKIBNSYOYHGIZ-UHFFFAOYSA-N 0 0 382.514 4.527 40 30 GJEBRN COC(=O)c1ccc(Oc2c(N)cc(C#N)n2Cc2cccc3ccccc32)cc1 ZINC000225887534 206083641 /nfs/dbraw/zinc/08/36/41/206083641.db2.gz QAAZGWZERVYERF-UHFFFAOYSA-N 0 0 397.434 4.722 40 30 GJEBRN COc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2Sc2nc(C)cc(C)n2)cc1 ZINC000409116973 533251906 /nfs/dbraw/zinc/25/19/06/533251906.db2.gz KDYVRVXWZGRORS-MTJSOVHGSA-N 0 0 394.456 4.912 40 30 GJEBRN COc1ccc2c(c1)Cc1sc(/N=C\c3ccc(Br)o3)nc1-2 ZINC000409045609 533274417 /nfs/dbraw/zinc/27/44/17/533274417.db2.gz ZVAAXMDAYJRNLR-LSCVHKIXSA-N 0 0 375.247 4.829 40 30 GJEBRN COc1cc(-c2nc3ccccn3c2/N=C/c2cc(Cl)ccc2O)ccc1O ZINC000408973231 533456042 /nfs/dbraw/zinc/45/60/42/533456042.db2.gz AAOSIYCAARIELN-FSJBWODESA-N 0 0 393.830 4.825 40 30 GJEBRN COc1c(Cl)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Br ZINC000408592697 533422362 /nfs/dbraw/zinc/42/23/62/533422362.db2.gz NLJBSTIGGDYNKN-QGMBQPNBSA-N 0 0 399.628 4.570 40 30 GJEBRN COc1cc(/C=N/OCc2ccccc2C#N)ccc1OCc1ccccc1C#N ZINC000408593723 533482876 /nfs/dbraw/zinc/48/28/76/533482876.db2.gz RCEVSPVFDBTDLM-JFLMPSFJSA-N 0 0 397.434 4.568 40 30 GJEBRN COc1cc(/C=N/O)c(Br)cc1OCc1cccc2ccccc21 ZINC000409088635 533483322 /nfs/dbraw/zinc/48/33/22/533483322.db2.gz GQFSMPNKPUDHGT-SRZZPIQSSA-N 0 0 386.245 4.998 40 30 GJEBRN Cc1cc(C)c2nc(SCC(=O)N3CCCc4ccccc43)c(C#N)cc2c1 ZINC000004849143 136194157 /nfs/dbraw/zinc/19/41/57/136194157.db2.gz MEWZIXROVMXVKI-UHFFFAOYSA-N 0 0 387.508 4.795 40 30 GJEBRN COc1cccc([C@H]2CC(=O)N(c3ccc(C)cc3)C3=C2C(=O)CCC3)c1OC ZINC000004944911 136194292 /nfs/dbraw/zinc/19/42/92/136194292.db2.gz PCJBWSDLWBEQSR-GOSISDBHSA-N 0 0 391.467 4.540 40 30 GJEBRN COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc4c(c3)OCO4)c2C)c(C)c1 ZINC000408913115 533951302 /nfs/dbraw/zinc/95/13/02/533951302.db2.gz 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Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)o1 ZINC000408593567 534331515 /nfs/dbraw/zinc/33/15/15/534331515.db2.gz QFTKLQQJARDWLT-RGVLZGJSSA-N 0 0 381.344 4.622 40 30 GJEBRN CC(=O)[C@]12CCCC[C@H]1C[C@@H]1[C@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@@]12C ZINC000253501309 518222354 /nfs/dbraw/zinc/22/23/54/518222354.db2.gz ZNSPUNVBZGKQFL-PGZDXOJTSA-N 0 0 386.576 4.897 40 30 biogenic,in-vitro GJEBRN C=C(C=CC(=O)CC)[C@@H]1c2c([nH]nc2-c2cccc(OC)c2)C(=O)N1CCC ZINC000101542689 518581912 /nfs/dbraw/zinc/58/19/12/518581912.db2.gz JUWLWBWKBBFMQX-FNJOJKDVSA-N 0 0 379.460 4.566 40 30 GJEBRN CC(C)(C)C(=O)[C@H]1[C@@H](c2ccccc2F)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12 ZINC000035895376 518595493 /nfs/dbraw/zinc/59/54/93/518595493.db2.gz NWFHFVVSRPURLP-YPAWHYETSA-N 0 0 399.469 4.968 40 30 GJEBRN C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1cccs1 ZINC000225137897 518805595 /nfs/dbraw/zinc/80/55/95/518805595.db2.gz RUHPIIDNKTZVHC-UHFFFAOYSA-N 0 0 392.727 4.545 40 30 GJEBRN 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378.822 4.774 40 30 GJEBRN CCCN1C(=O)/C(=C\c2ccccc2OCC#N)S/C1=N\c1ccccc1 ZINC000408907909 528163806 /nfs/dbraw/zinc/16/38/06/528163806.db2.gz QDYWERZKCYLXAA-HZMNMXHTSA-N 0 0 377.469 4.603 40 30 GJEBRN CCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(OCC)c2)C2=C1CCCC2=O ZINC000408922299 528176051 /nfs/dbraw/zinc/17/60/51/528176051.db2.gz OINRRWXOZUBYAJ-UHFFFAOYSA-N 0 0 395.499 4.614 40 30 GJEBRN CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)ccc1OC(C)C ZINC000409047869 528200207 /nfs/dbraw/zinc/20/02/07/528200207.db2.gz VBTSTEIOZHPOSQ-LIMNOBDPSA-N 0 0 390.299 4.586 40 30 GJEBRN CCNC(=S)N/N=C/c1cn(Cc2cccc3ccccc32)c2ccccc12 ZINC000409371839 528276582 /nfs/dbraw/zinc/27/65/82/528276582.db2.gz IQZCPYBIIWJKFH-AFUMVMLFSA-N 0 0 386.524 4.661 40 30 GJEBRN CCOc1ccc(Cl)cc1/C=C1\SC(=Nc2ccc(F)cc2)NC1=O ZINC000408816237 528470707 /nfs/dbraw/zinc/47/07/07/528470707.db2.gz KXWULYPYQSNYII-YBEGLDIGSA-N 0 0 376.840 4.769 40 30 GJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\C=C\c3ccc(N(C)C)cc3)S2)cc1 ZINC000408949316 528483831 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Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1cccc(F)c1 ZINC000408931503 231133366 /nfs/dbraw/zinc/13/33/66/231133366.db2.gz MKXRZGKDCVEDCF-PCLIKHOPSA-N 0 0 377.463 4.820 40 30 GJEBRN N#Cc1ccccc1-c1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)o1 ZINC000409068595 231154155 /nfs/dbraw/zinc/15/41/55/231154155.db2.gz SBHSFSWUCNOVPA-WOJGMQOQSA-N 0 0 389.798 4.569 40 30 GJEBRN Fc1cc(/C=N\c2cccc(I)c2)ccc1N1CCCC1 ZINC000409072882 231155493 /nfs/dbraw/zinc/15/54/93/231155493.db2.gz LLWBJKXTZHCMLX-NDENLUEZSA-N 0 0 394.231 4.781 40 30 GJEBRN Cc1ccccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)(C)C ZINC000409276819 231188324 /nfs/dbraw/zinc/18/83/24/231188324.db2.gz WTAJNXYYHFMXLS-UHFFFAOYSA-N 0 0 398.304 4.647 40 30 GJEBRN O=C(/C(=C/c1ccccc1)C(=O)C(F)(F)F)c1ccc(Br)cc1 ZINC000409358807 231195602 /nfs/dbraw/zinc/19/56/02/231195602.db2.gz MDTHXFCZWQUWQH-UVTDQMKNSA-N 0 0 383.163 4.847 40 30 GJEBRN O=C(/C=C/c1ccccc1)c1cc(OCc2ccccc2)ccc1OC[C@@H]1CO1 ZINC000504215432 231299721 /nfs/dbraw/zinc/29/97/21/231299721.db2.gz 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C=C(C)COc1cccc(C(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)c1 ZINC000219794414 209183864 /nfs/dbraw/zinc/18/38/64/209183864.db2.gz QXCXZUURSHNYTG-UHFFFAOYSA-N 0 0 397.862 4.617 40 30 GJEBRN CSc1nc(Cl)c(C=NNc2cccc(C(F)(F)F)c2)c(Cl)n1 ZINC000004280854 204035457 /nfs/dbraw/zinc/03/54/57/204035457.db2.gz TYHAWJKNAPQCNF-KPSZGOFPSA-N 0 0 381.210 4.970 40 30 GJEBRN C[C@@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccc(Cl)cc3)sc2C1 ZINC000005919989 204157812 /nfs/dbraw/zinc/15/78/12/204157812.db2.gz NDTCKGIEHFVGIN-SNVBAGLBSA-N 0 0 389.933 4.525 40 30 GJEBRN O=C1N/C(=N/c2ccc(Cl)cc2Cl)S/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000005551433 204138901 /nfs/dbraw/zinc/13/89/01/204138901.db2.gz LBICWCJSTPNINE-AUWJEWJLSA-N 0 0 394.239 4.793 40 30 GJEBRN CC(C)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000006764135 204202270 /nfs/dbraw/zinc/20/22/70/204202270.db2.gz RFWCNWYUUJNFJM-CYBMUJFWSA-N 0 0 397.569 4.995 40 30 GJEBRN C[C@@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccccc3Cl)sc2C1 ZINC000006764141 204202432 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COc1ccc(Cl)cc1-n1c(C)cc(CN=Nc2ccc([N+](=O)[O-])cn2)c1C ZINC000408750388 533830271 /nfs/dbraw/zinc/83/02/71/533830271.db2.gz MEVNZAUGCREEII-YVNNLAQVSA-N 0 0 399.838 4.505 40 30 GJEBRN COC(=O)c1ccc(/N=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)c(C)c1 ZINC000408787252 533962371 /nfs/dbraw/zinc/96/23/71/533962371.db2.gz VXAYNCWSOJXMIB-YDZHTSKRSA-N 0 0 391.427 4.848 40 30 GJEBRN COc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000409302609 534004520 /nfs/dbraw/zinc/00/45/20/534004520.db2.gz JRCDJFZXGXUEGS-UHFFFAOYSA-N 0 0 395.418 4.701 40 30 GJEBRN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccccc1C ZINC000409064851 534014731 /nfs/dbraw/zinc/01/47/31/534014731.db2.gz QHACZFSLGVBYEN-CIAFOILYSA-N 0 0 393.403 4.665 40 30 GJEBRN Cc1ccc(-c2nn(-c3ccccc3)cc2C=NN=c2[nH]c3ccccc3n2C)o1 ZINC000408669027 534222870 /nfs/dbraw/zinc/22/28/70/534222870.db2.gz WRGMXYQNTHLASV-ZVHZXABRSA-N 0 0 396.454 4.773 40 30 GJEBRN COC(=O)c1ccccc1/N=C\c1cccn1-c1ccc(Br)cc1 ZINC000408815901 534286723 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376.294 4.715 40 30 GJEBRN Cc1cc(/C=C2\SC(=Nc3ccccc3C)NC2=O)c(C)n1-c1ccccn1 ZINC000409245470 231186997 /nfs/dbraw/zinc/18/69/97/231186997.db2.gz UDLKNKOEXQXFBI-UYRXBGFRSA-N 0 0 388.496 4.689 40 30 GJEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1C ZINC000409318254 529432351 /nfs/dbraw/zinc/43/23/51/529432351.db2.gz UMXRCUDSYUGIAF-CYBMUJFWSA-N 0 0 398.304 4.863 40 30 GJEBRN Cc1cccc(COc2nn(Cc3ccc(Cl)c(Cl)c3)c(N)c2C#N)c1 ZINC000225847089 222699877 /nfs/dbraw/zinc/69/98/77/222699877.db2.gz XZXFDYSUXXNNKU-UHFFFAOYSA-N 0 0 387.270 4.580 40 30 GJEBRN O=C(Nc1cccc(C(F)(F)F)c1)O/N=C/c1c(Cl)nc2sccn12 ZINC000002557528 220542204 /nfs/dbraw/zinc/54/22/04/220542204.db2.gz HJRPMSFHUBTOMK-FBCYGCLPSA-N 0 0 388.758 4.651 40 30 GJEBRN COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(C)C2=O)cc1 ZINC000408953398 533215368 /nfs/dbraw/zinc/21/53/68/533215368.db2.gz PGXOEOZTSTVLRC-SPDSTVKKSA-N 0 0 389.480 4.720 40 30 GJEBRN COc1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1 ZINC000008473738 221041742 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396.527 4.741 40 30 GJEBRN O[C@@H](c1ccc2ccccc2c1-c1c2ccccc2ccc1[C@H](O)[C@@H]1CO1)[C@@H]1CO1 ZINC000095611696 222360039 /nfs/dbraw/zinc/36/00/39/222360039.db2.gz XSHBWGANXOEJEI-JPMIEVGJSA-N 0 0 398.458 4.524 40 30 GJEBRN COc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409294065 533840942 /nfs/dbraw/zinc/84/09/42/533840942.db2.gz NHWZJEUGVSOXLC-UHFFFAOYSA-N 0 0 395.890 4.988 40 30 GJEBRN COc1ccc(OC)c(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)c1 ZINC000408862889 534223897 /nfs/dbraw/zinc/22/38/97/534223897.db2.gz NKETZAVKTOPMKE-YVLHZVERSA-N 0 0 388.876 4.557 40 30 GJEBRN COC(=O)c1ccccc1-n1c(C)cc(/C=C/C(=O)c2ccc(OC)cc2)c1C ZINC000408667368 534286516 /nfs/dbraw/zinc/28/65/16/534286516.db2.gz VJXWXCDDWTUTHL-SDNWHVSQSA-N 0 0 389.451 4.785 40 30 GJEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2c3c(cccc31)CC2 ZINC000013602149 518464538 /nfs/dbraw/zinc/46/45/38/518464538.db2.gz FLDKFOKGYYDZQK-CIAFOILYSA-N 0 0 376.372 4.591 40 30 GJEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Cc2ccccc2)cc1 ZINC000004802325 518465406 /nfs/dbraw/zinc/46/54/06/518465406.db2.gz OQCSOPGAGIORPF-PXLXIMEGSA-N 0 0 390.399 4.930 40 30 GJEBRN C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccc(F)cc1 ZINC000006096974 519210840 /nfs/dbraw/zinc/21/08/40/519210840.db2.gz ORXAZIYOGXBNHV-UHFFFAOYSA-N 0 0 396.491 4.618 40 30 GJEBRN CC(=O)O/N=C1/CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118926840 519754216 /nfs/dbraw/zinc/75/42/16/519754216.db2.gz JZHUYBXYJAGJBU-IXDNIIPPSA-N 0 0 387.520 4.800 40 30 GJEBRN CCCCCCCCn1nnnc1/N=N/c1nnnn1CCCCCCCC ZINC000100535085 520051275 /nfs/dbraw/zinc/05/12/75/520051275.db2.gz RBUWARQKDGZZRL-FMQUCBEESA-N 0 0 390.540 4.796 40 30 GJEBRN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccc(OC)cc3)c(C)c2s1 ZINC000072228696 520182966 /nfs/dbraw/zinc/18/29/66/520182966.db2.gz URCCZAAZVNPXJP-CFRMEGHHSA-N 0 0 396.516 4.794 40 30 GJEBRN CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=CNc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000025761680 520639943 /nfs/dbraw/zinc/63/99/43/520639943.db2.gz OPGFGDNFRNOFSE-IORJBQBJSA-N 0 0 385.463 4.783 40 30 GJEBRN CCOc1cc(/C=N/O)cc(Br)c1OCc1ccccc1Cl ZINC000011993470 520643325 /nfs/dbraw/zinc/64/33/25/520643325.db2.gz LKMMSCKHQFNYEN-DJKKODMXSA-N 0 0 384.657 4.888 40 30 GJEBRN CCOc1ccc(/C(C)=N/NCc2c(Cl)cccc2Cl)cc1[N+](=O)[O-] ZINC000013586064 520843692 /nfs/dbraw/zinc/84/36/92/520843692.db2.gz YEYGSNDMUNDDFC-SRZZPIQSSA-N 0 0 382.247 4.814 40 30 GJEBRN CCOC=Nc1c(C#N)c(-c2ccc(OC)cc2)cn1-c1ccc(OC)cc1 ZINC000245241144 521660517 /nfs/dbraw/zinc/66/05/17/521660517.db2.gz XTHVXLGODDEOGT-UHFFFAOYSA-N 0 0 375.428 4.729 40 30 GJEBRN CC[C@H](C)Oc1c(Cl)cc(C=NNc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000033624708 521756446 /nfs/dbraw/zinc/75/64/46/521756446.db2.gz KCCZZFBZJUWHMP-OEKFUPINSA-N 0 0 377.828 4.880 40 30 GJEBRN Clc1cc(/N=C/c2ccc(N3CCOCC3)cc2)ccc1Br ZINC000409102162 534629350 /nfs/dbraw/zinc/62/93/50/534629350.db2.gz YFZCXPMHRBBMKO-UDWIEESQSA-N 0 0 379.685 4.690 40 30 GJEBRN N#CCOc1ccc([C@@H]2Nc3c(Cl)cc([N+](=O)[O-])cc3[C@H]3C=CC[C@H]32)cc1 ZINC000409159137 534697161 /nfs/dbraw/zinc/69/71/61/534697161.db2.gz ZGUMHUWQZIEMQF-FCEWJHQRSA-N 0 0 381.819 4.977 40 30 GJEBRN Cc1nc2n(n1)[C@@H](c1ccccc1)C1C(=O)C[C@H](c3ccc(Cl)cc3)CC1=N2 ZINC000008559237 534706407 /nfs/dbraw/zinc/70/64/07/534706407.db2.gz HYCQDGXYOKQCBJ-IERDGZPVSA-N 0 0 390.874 4.656 40 30 GJEBRN COc1ccc(N2C(=O)C[C@@H](c3ccccc3OCc3ccccc3)[C@@H]2C#N)cc1 ZINC000026896079 524392628 /nfs/dbraw/zinc/39/26/28/524392628.db2.gz WTUUSLZLVMUXCU-GOTSBHOMSA-N 0 0 398.462 4.687 40 30 GJEBRN Cc1ccccc1N1C(=O)C[C@@H](c2ccccc2OCc2ccccc2)[C@@H]1C#N ZINC000026896031 525221770 /nfs/dbraw/zinc/22/17/70/525221770.db2.gz KYOKAZZYGPCKIP-GMAHTHKFSA-N 0 0 382.463 4.987 40 30 GJEBRN COc1ccc([C@@H]2CCCCC2N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000104072535 525241027 /nfs/dbraw/zinc/24/10/27/525241027.db2.gz RUVQVERNARCLQB-BWGFTNSASA-N 0 0 384.392 4.637 40 30 GJEBRN Cc1[nH]nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1Cl ZINC000095707842 525471333 /nfs/dbraw/zinc/47/13/33/525471333.db2.gz CNXPUJNLJOFGNG-UHFFFAOYSA-N 0 0 384.576 4.932 40 30 GJEBRN COc1ccc2c(c1)CC[C@@H]1[C@@H]3C/C(=C\c4cnn(C)c4)C(=O)[C@]3(C)CC[C@@H]21 ZINC000036614437 525533826 /nfs/dbraw/zinc/53/38/26/525533826.db2.gz ODAGNZWITYICME-XVKFFYRGSA-N 0 0 376.500 4.547 40 30 GJEBRN O=[N+]([O-])c1cc(C(F)(F)F)ccc1[N-][NH+]=Cc1ccc(N2CCCC2)c(F)c1 ZINC000409106011 534879672 /nfs/dbraw/zinc/87/96/72/534879672.db2.gz PWWPVXFLXWAYFB-FOKLQQMPSA-N 0 0 396.344 4.799 40 30 GJEBRN COc1cccc(C(C)=NNc2nnc(SCc3c(C)cc(C)cc3C)[nH]2)c1 ZINC000020344382 525757975 /nfs/dbraw/zinc/75/79/75/525757975.db2.gz TWVFVQVGLPTANS-XQNSMLJCSA-N 0 0 395.532 4.867 40 30 GJEBRN COc1cccc(C(=O)/N=C2\c3ccccc3CN2c2ccc(Cl)cc2)c1 ZINC000102947694 525781870 /nfs/dbraw/zinc/78/18/70/525781870.db2.gz WBARVNWTAAMMFW-DARPEHSRSA-N 0 0 376.843 4.956 40 30 GJEBRN S=C1N=NC(c2ccc(Cl)cc2Cl)N1N=Cc1c[nH]c2ccccc12 ZINC000019861001 526389785 /nfs/dbraw/zinc/38/97/85/526389785.db2.gz YHDBPFUDRUIJQK-NKVSQWTQSA-N 0 0 388.283 4.904 40 30 GJEBRN C=CCN1C(=O)S/C(=C/c2cc(Cl)c(O[C@H](C)CC)c(OC)c2)C1=O ZINC000409067177 526406402 /nfs/dbraw/zinc/40/64/02/526406402.db2.gz BTZYICHSLXKXPI-HGLKBHAMSA-N 0 0 381.881 4.748 40 30 GJEBRN C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(OC)c2)C1=O ZINC000409104562 526406738 /nfs/dbraw/zinc/40/67/38/526406738.db2.gz JUECHWXYTRRGDQ-XDHOZWIPSA-N 0 0 399.443 4.636 40 30 GJEBRN C=C(C)COc1cccc(C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)c1 ZINC000096265827 526664425 /nfs/dbraw/zinc/66/44/25/526664425.db2.gz GIXGEMXCTUFNCR-UHFFFAOYSA-N 0 0 397.862 4.617 40 30 GJEBRN C=CCOc1c(Cl)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OCC ZINC000409081943 526821810 /nfs/dbraw/zinc/82/18/10/526821810.db2.gz IKSLBIBBDASBOI-WJDWOHSUSA-N 0 0 383.831 4.648 40 30 GJEBRN C=CCOc1ccc(/C=C2\SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000409345959 526834122 /nfs/dbraw/zinc/83/41/22/526834122.db2.gz MHFJVZUMPBMQDB-BOPFTXTBSA-N 0 0 398.465 4.565 40 30 GJEBRN C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(CCC)C1=O ZINC000409347456 526835252 /nfs/dbraw/zinc/83/52/52/526835252.db2.gz QAZXBQLMLMEVAO-UVTDQMKNSA-N 0 0 398.347 4.625 40 30 GJEBRN C#CCN1C(=O)S/C(=C\c2cc3c(cc2C)N(CC)C(C)(C)C=C3C)C1=O ZINC000208532100 526916047 /nfs/dbraw/zinc/91/60/47/526916047.db2.gz WGUHAAPGVPCVSR-UNOMPAQXSA-N 0 0 380.513 4.686 40 30 GJEBRN C=CCSc1nnc(NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)s1 ZINC000039989305 527014942 /nfs/dbraw/zinc/01/49/42/527014942.db2.gz FJLBZZMTRRTALQ-ZDUSSCGKSA-N 0 0 377.535 4.654 40 30 GJEBRN CC(=O)[C@]12CCCC[C@@H]1C[C@H]1[C@@H]3C[C@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]12C ZINC000217347442 527153796 /nfs/dbraw/zinc/15/37/96/527153796.db2.gz ZNSPUNVBZGKQFL-BQTBEZFYSA-N 0 0 386.576 4.897 40 30 GJEBRN C#CCn1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c2ccccc21 ZINC000409141456 527176637 /nfs/dbraw/zinc/17/66/37/527176637.db2.gz JUWSDMRPHFEDFT-DEDYPNTBSA-N 0 0 378.497 4.891 40 30 GJEBRN C=CCc1cc(/C=C2\C=C(c3ccc(Br)cc3)OC2=O)ccc1O ZINC000408741182 527228726 /nfs/dbraw/zinc/22/87/26/527228726.db2.gz HGZWUXIMYAIXOB-LFIBNONCSA-N 0 0 383.241 4.865 40 30 GJEBRN C=CCc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(OCC)c1OCC ZINC000408930904 527228969 /nfs/dbraw/zinc/22/89/69/527228969.db2.gz DORUZPVBENNWPA-XIEYBQDHSA-N 0 0 394.515 4.800 40 30 GJEBRN O=C(/C(=C/c1ccco1)C1=NC(=O)/C(=C/c2ccco2)S1)c1ccccc1 ZINC000005601049 527591736 /nfs/dbraw/zinc/59/17/36/527591736.db2.gz GUACXVKDCCSVJD-MZGHLJKDSA-N 0 0 375.405 4.852 40 30 GJEBRN FC(F)(F)C(F)(F)C(F)(F)COCC(F)(F)C(F)(F)C(F)(F)F ZINC000079382035 527661705 /nfs/dbraw/zinc/66/17/05/527661705.db2.gz YLOUSLWKRLJSPV-UHFFFAOYSA-N 0 0 382.091 4.669 40 30 GJEBRN CC(C)c1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C(C)C)c1O ZINC000408850867 528008083 /nfs/dbraw/zinc/00/80/83/528008083.db2.gz SOXOHFISWKJAQG-JMIUGGIZSA-N 0 0 386.408 4.901 40 30 GJEBRN CC1=NOC(=O)/C1=C/c1ccc(OCc2ccc(C)cc2)c(Br)c1 ZINC000408938542 528153304 /nfs/dbraw/zinc/15/33/04/528153304.db2.gz KVHHJGURORPGSP-CXUHLZMHSA-N 0 0 386.245 4.653 40 30 GJEBRN CCCN1C(=O)/C(=C\c2cccc(OC)c2OC)S/C1=N\c1ccccc1 ZINC000408907854 528163540 /nfs/dbraw/zinc/16/35/40/528163540.db2.gz PKRMJDRFQMNHTO-LTQOCESHSA-N 0 0 382.485 4.718 40 30 GJEBRN CC(C)COc1ccccc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O ZINC000408599853 528180110 /nfs/dbraw/zinc/18/01/10/528180110.db2.gz MSVGVKMTQYYZBD-RGVLZGJSSA-N 0 0 392.480 4.830 40 30 GJEBRN CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Cl)c1O[C@@H](C)CC ZINC000409095717 528200030 /nfs/dbraw/zinc/20/00/30/528200030.db2.gz ILIFXGWFUKZXRK-OVMKCGGTSA-N 0 0 392.843 4.665 40 30 GJEBRN CCOc1cc(/C=N/O)cc(Br)c1OCc1cccc(Cl)c1 ZINC000103856167 528201434 /nfs/dbraw/zinc/20/14/34/528201434.db2.gz RZBADJFSVPIQIU-DJKKODMXSA-N 0 0 384.657 4.888 40 30 GJEBRN CCCN1c2ccccc2/C(=C/c2cc(Br)ccc2OCC#N)C1=O ZINC000409112065 528330386 /nfs/dbraw/zinc/33/03/86/528330386.db2.gz AUSPXEIOOXJGAG-LGMDPLHJSA-N 0 0 397.272 4.649 40 30 GJEBRN CCOc1ccc(-n2c(C)cc(/C=N/OCc3cccc([N+](=O)[O-])c3)c2C)cc1 ZINC000408590796 528359066 /nfs/dbraw/zinc/35/90/66/528359066.db2.gz HYOADVXCUJRNSK-OEAKJJBVSA-N 0 0 393.443 4.952 40 30 GJEBRN CCOc1ccc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC ZINC000408927012 528414799 /nfs/dbraw/zinc/41/47/99/528414799.db2.gz VEAYWQKPPFWYOH-UHFFFAOYSA-N 0 0 395.499 4.527 40 30 GJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)ccc3OC)S2)cc1 ZINC000408950814 528483911 /nfs/dbraw/zinc/48/39/11/528483911.db2.gz GJMKFIULIZRDGE-GZTJUZNOSA-N 0 0 388.876 4.639 40 30 GJEBRN CCO/C=N\c1c(C#N)c(-c2ccc(OC)cc2)cn1-c1ccc(OC)cc1 ZINC000100350663 528542868 /nfs/dbraw/zinc/54/28/68/528542868.db2.gz XTHVXLGODDEOGT-IWIPYMOSSA-N 0 0 375.428 4.729 40 30 GJEBRN CCCOc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Br ZINC000409076430 528641166 /nfs/dbraw/zinc/64/11/66/528641166.db2.gz BBKBSWAZYRHOLS-PTNGSMBKSA-N 0 0 386.245 4.582 40 30 GJEBRN CCCOc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OCC ZINC000408531297 528641277 /nfs/dbraw/zinc/64/12/77/528641277.db2.gz PGVDUJPULHKHMZ-RGEXLXHISA-N 0 0 382.485 4.766 40 30 GJEBRN CCCOc1ccc(Br)cc1/C=C1\C(=O)ON=C1c1ccccc1 ZINC000409082895 528644275 /nfs/dbraw/zinc/64/42/75/528644275.db2.gz UDDDUUZDOSQHTP-VBKFSLOCSA-N 0 0 386.245 4.582 40 30 GJEBRN CCOC(=O)Cn1c(C)c(/C=C2\Sc3ccccc3C2=O)c2ccccc21 ZINC000408818115 528920308 /nfs/dbraw/zinc/92/03/08/528920308.db2.gz XXVVWNSEVIAAJK-NDENLUEZSA-N 0 0 377.465 4.842 40 30 GJEBRN CCN1C(=O)/C(=C\c2ccc(C(=O)OC)cc2)S/C1=N\c1c(C)cccc1C ZINC000408906429 528944804 /nfs/dbraw/zinc/94/48/04/528944804.db2.gz BKTAXBYLCQVAJP-XUHQXNLQSA-N 0 0 394.496 4.714 40 30 GJEBRN CCN1C(=O)/C(=C\c2cc3c(cc2C)OCO3)S/C1=N\c1ccc(C)cc1 ZINC000408906671 528944870 /nfs/dbraw/zinc/94/48/70/528944870.db2.gz JPKYQVQZCGKOGB-OESWBVNESA-N 0 0 380.469 4.656 40 30 GJEBRN CCN1C(=O)/C(=C\c2cccc(OC)c2OC)S/C1=N\c1c(C)cccc1C ZINC000408906062 528945356 /nfs/dbraw/zinc/94/53/56/528945356.db2.gz GYTXDQBTQUJYIM-XUHQXNLQSA-N 0 0 396.512 4.945 40 30 GJEBRN COc1ccc([C@H]2CC(=O)N(c3cccc(C)c3)C3=C2C(=O)CCC3)c(OC)c1 ZINC000004944901 536937155 /nfs/dbraw/zinc/93/71/55/536937155.db2.gz PTDDCHNMZCFBRC-LJQANCHMSA-N 0 0 391.467 4.540 40 30 GJEBRN O[C@H](c1ccc(C=NN=c2[nH]c3ccccc3s2)o1)C(Cl)(Cl)Cl ZINC000005447407 570255332 /nfs/dbraw/zinc/25/53/32/570255332.db2.gz NDEDGFRNRBDSGR-CIPPFVMLSA-N 0 0 390.679 4.739 40 30 GJEBRN Cc1ccc(C2=C/C(=C/c3ccc(N(CCC#N)CCC#N)cc3)C(=O)O2)cc1 ZINC000001578433 570265328 /nfs/dbraw/zinc/26/53/28/570265328.db2.gz WYOFYCDFIQDSTK-PGMHBOJBSA-N 0 0 383.451 4.610 40 30 GJEBRN Cc1cc(N(CCC#N)CCC#N)ccc1/C=C/C(=O)Nc1cccc(Cl)c1 ZINC000001626594 570266445 /nfs/dbraw/zinc/26/64/45/570266445.db2.gz NIDJPUMVSVJERZ-CSKARUKUSA-N 0 0 392.890 4.934 40 30 GJEBRN Cc1cc(C)n(-c2nnc(C)n2/N=C/c2c3ccccc3cc3ccccc32)n1 ZINC000002742573 570297629 /nfs/dbraw/zinc/29/76/29/570297629.db2.gz RPBCBXNUCMFRPU-ZVHZXABRSA-N 0 0 380.455 4.578 40 30 GJEBRN OC[C@@]1(C#Cc2ccc(Cl)cc2)COc2ccccc2N1Cc1ccccc1 ZINC000306145834 570311791 /nfs/dbraw/zinc/31/17/91/570311791.db2.gz RWHKSOGWJXKZPV-DEOSSOPVSA-N 0 0 389.882 4.522 40 30 GJEBRN CCOc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(C)c(C)c3)nc2c1 ZINC000035311895 570323110 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XFXGJJVSAPEELN-LDADJPATSA-N 0 0 382.485 4.682 40 30 GJEBRN COc1cccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1OC(C)C ZINC000408965635 533387085 /nfs/dbraw/zinc/38/70/85/533387085.db2.gz LBCQUQNKTXCJKB-GZTJUZNOSA-N 0 0 386.448 4.513 40 30 GJEBRN COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c1 ZINC000409277573 533441803 /nfs/dbraw/zinc/44/18/03/533441803.db2.gz BEWOXGUNNMAABO-UHFFFAOYSA-N 0 0 395.418 4.701 40 30 GJEBRN COc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc(Cl)c1OC(C)C ZINC000409094533 533482762 /nfs/dbraw/zinc/48/27/62/533482762.db2.gz DOZMHPMUOTUOFS-LIMNOBDPSA-N 0 0 387.789 4.996 40 30 GJEBRN Cc1cc(C=NNc2ccc3ccccc3n2)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000059427210 534014148 /nfs/dbraw/zinc/01/41/48/534014148.db2.gz SUEMCHXCBXRBMT-OEAKJJBVSA-N 0 0 385.427 4.997 40 30 GJEBRN Cc1cc(C=NN2C(=O)CSC2=S)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000409343490 534015320 /nfs/dbraw/zinc/01/53/20/534015320.db2.gz HUGFCGPNRBNLKC-FBCYGCLPSA-N 0 0 398.340 4.595 40 30 GJEBRN COC(=O)c1cccc(/N=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)c1C ZINC000408780621 534253061 /nfs/dbraw/zinc/25/30/61/534253061.db2.gz GKYBCWUQLQSKQQ-YDZHTSKRSA-N 0 0 391.427 4.848 40 30 GJEBRN CC(=O)Nc1sc(N=NCc2cccc(O)c2)nc1-c1ccc(Cl)cc1 ZINC000032694297 519753988 /nfs/dbraw/zinc/75/39/88/519753988.db2.gz QXLWHZCOXFQPFQ-JMIUGGIZSA-N 0 0 386.864 4.574 40 30 GJEBRN CCOc1ccccc1NC(=O)[C@@H](C#N)Cc1cc2ccc(C)cc2nc1Cl ZINC000000883047 521544715 /nfs/dbraw/zinc/54/47/15/521544715.db2.gz GPYCONBHCVTLAB-QGZVFWFLSA-N 0 0 393.874 4.916 40 30 GJEBRN COc1ccc(Br)cc1CN=Nc1nc2ccccc2nc1Cl ZINC000032647145 523492773 /nfs/dbraw/zinc/49/27/73/523492773.db2.gz CXVPFQLTHXLULI-DJKKODMXSA-N 0 0 391.656 4.500 40 30 GJEBRN O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cccn1-c1ccc(F)cc1 ZINC000408965353 534783212 /nfs/dbraw/zinc/78/32/12/534783212.db2.gz KOLDUDSBVLWHIU-LDADJPATSA-N 0 0 381.407 4.647 40 30 GJEBRN Cc1ccccc1N1C(=O)C[C@H](c2ccccc2OCc2ccccc2)[C@@H]1C#N ZINC000026896027 525220613 /nfs/dbraw/zinc/22/06/13/525220613.db2.gz KYOKAZZYGPCKIP-GGAORHGYSA-N 0 0 382.463 4.987 40 30 GJEBRN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1ccc(N2CCCCC2)o1 ZINC000409103981 534880013 /nfs/dbraw/zinc/88/00/13/534880013.db2.gz HZNUZFMZZGVALR-SRZZPIQSSA-N 0 0 382.342 4.643 40 30 GJEBRN Cc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)o1 ZINC000100601505 525982092 /nfs/dbraw/zinc/98/20/92/525982092.db2.gz YBENFJDXFJLIHT-QFIPXVFZSA-N 0 0 376.456 4.503 40 30 GJEBRN C=CCN1C(=O)/C(=C/c2ccc(O[C@H](C)CC)c(OCC)c2)SC1=S ZINC000409350681 526389233 /nfs/dbraw/zinc/38/92/33/526389233.db2.gz RZWQTSWTTJTRIB-KAECEXQPSA-N 0 0 377.531 4.650 40 30 GJEBRN C=CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)CC)c(OCC)c2)SC1=S ZINC000409350678 526389874 /nfs/dbraw/zinc/38/98/74/526389874.db2.gz RZWQTSWTTJTRIB-IGWPVBGESA-N 0 0 377.531 4.650 40 30 GJEBRN C/N=C1/S/C(=C/c2cc(C)n(-c3cccc4ccccc43)c2C)C(=O)N1C ZINC000408930342 526416844 /nfs/dbraw/zinc/41/68/44/526416844.db2.gz VTWYUYJWCPISSN-SAPPFYIZSA-N 0 0 375.497 4.779 40 30 GJEBRN C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc1-c1cccc(C)c1 ZINC000035682807 527342365 /nfs/dbraw/zinc/34/23/65/527342365.db2.gz URMNCOOICRROLY-UHFFFAOYSA-N 0 0 381.501 4.749 40 30 GJEBRN O=c1c(C2=[NH+]CCCCC2)c(N=Cc2ccc(Cl)cc2)[n-]n1-c1ccccc1 ZINC000102613273 527450667 /nfs/dbraw/zinc/45/06/67/527450667.db2.gz UPJOBXQKBKWICX-MFKUBSTISA-N 0 0 392.890 4.933 40 30 GJEBRN CCCCCCCCNC(=S)Nc1nc2ccc(C(=O)OC)cc2s1 ZINC000409189681 528131311 /nfs/dbraw/zinc/13/13/11/528131311.db2.gz MXHFKXAMHGVFIG-UHFFFAOYSA-N 0 0 379.551 4.730 40 30 GJEBRN CCCCCCCc1nnc(SCC(=O)Nc2ccccc2Cl)n1C ZINC000408561988 528139590 /nfs/dbraw/zinc/13/95/90/528139590.db2.gz MLKIDQNFLLQEDE-UHFFFAOYSA-N 0 0 380.945 4.712 40 30 GJEBRN CCCN1C(=O)/C(=C\c2cccc(OC)c2O)S/C1=N\c1ccc(C)cc1 ZINC000408908483 528163719 /nfs/dbraw/zinc/16/37/19/528163719.db2.gz FGGRZLCWEHACPL-DLTWUOELSA-N 0 0 382.485 4.723 40 30 GJEBRN CCOc1cc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OC ZINC000408604880 528192617 /nfs/dbraw/zinc/19/26/17/528192617.db2.gz ISHKWSCBFFUHIM-PKNBQFBNSA-N 0 0 382.485 4.558 40 30 GJEBRN CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc([N+](=O)[O-])cc3)c2C)cc1 ZINC000100212144 528195816 /nfs/dbraw/zinc/19/58/16/528195816.db2.gz USVJMRVEUGKROS-OEAKJJBVSA-N 0 0 391.427 4.930 40 30 GJEBRN CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCC ZINC000408593833 528200678 /nfs/dbraw/zinc/20/06/78/528200678.db2.gz RONKJUSEYGQYFV-RGVLZGJSSA-N 0 0 378.812 4.596 40 30 GJEBRN CCOc1cc(Cl)c(C=NNc2ccc(C(F)(F)F)cn2)cc1OCC ZINC000409072023 528288579 /nfs/dbraw/zinc/28/85/79/528288579.db2.gz UGFPJXUKOFTSMA-NUGSKGIGSA-N 0 0 387.789 4.997 40 30 GJEBRN CC/N=C1/S/C(=C/c2cc(Cl)c(O[C@H](C)CC)c(OC)c2)C(=O)N1CC ZINC000408932453 528830015 /nfs/dbraw/zinc/83/00/15/528830015.db2.gz XESHVKFYOVLTKY-AURQRCEASA-N 0 0 396.940 4.838 40 30 GJEBRN CCN1C(=O)/C(=C/c2ccoc2)S/C1=N/c1ccc(N2CCCCC2)cc1 ZINC000408928708 528943033 /nfs/dbraw/zinc/94/30/33/528943033.db2.gz DTPJXQMSFREZIA-GKVQKNEHSA-N 0 0 381.501 4.894 40 30 GJEBRN CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)S/C1=N\c1cc(C)ccc1C ZINC000408910337 528944305 /nfs/dbraw/zinc/94/43/05/528944305.db2.gz KBYDEXKBULKIJG-QNQNADBQSA-N 0 0 379.529 4.993 40 30 GJEBRN CCN1C(=O)/C(=C\c2ccc(OCC#N)cc2)S/C1=N\c1c(C)cccc1C ZINC000408907881 528945661 /nfs/dbraw/zinc/94/56/61/528945661.db2.gz PUJHGSMPXYJGIR-GDBHHJMHSA-N 0 0 391.496 4.830 40 30 GJEBRN COC(=O)c1ccc(N2[C@@]3(C#N)CCCC[C@@H]3C[C@H]3CCCC[C@@]32C#N)cc1 ZINC000004733499 536738549 /nfs/dbraw/zinc/73/85/49/536738549.db2.gz QFDDWPDUHMHVIP-DAVBRLECSA-N 0 0 377.488 4.588 40 30 GJEBRN COc1ccc(CN/N=C/c2ccc(OCc3ccc(C)cc3)cc2)cc1OC ZINC000020195730 570247021 /nfs/dbraw/zinc/24/70/21/570247021.db2.gz UOHVWROQJVHIDB-MFKUBSTISA-N 0 0 390.483 4.715 40 30 GJEBRN C=CCSc1nnc(NC(=O)CCCSc2ccc(Cl)cc2)s1 ZINC000016008347 570249264 /nfs/dbraw/zinc/24/92/64/570249264.db2.gz OOFZXRVMHFXDRL-UHFFFAOYSA-N 0 0 385.967 4.981 40 30 GJEBRN O[C@@H](c1ccc(C=NN=c2[nH]c3ccccc3s2)o1)C(Cl)(Cl)Cl ZINC000005447406 570255241 /nfs/dbraw/zinc/25/52/41/570255241.db2.gz NDEDGFRNRBDSGR-KXKLRXOYSA-N 0 0 390.679 4.739 40 30 GJEBRN Cc1cc(N(CCC#N)CCC#N)ccc1/C=C/C(=O)Nc1ccccc1Cl ZINC000001626592 570266460 /nfs/dbraw/zinc/26/64/60/570266460.db2.gz RXMFOKVXCVDROK-PKNBQFBNSA-N 0 0 392.890 4.934 40 30 GJEBRN COc1cc2c(cc1OCc1ccccc1)[C@H](C#N)N(C(=O)c1ccccc1)C=C2 ZINC000002033578 570272354 /nfs/dbraw/zinc/27/23/54/570272354.db2.gz AGRKTDHVKYYTNC-QFIPXVFZSA-N 0 0 396.446 4.966 40 30 GJEBRN COc1ccccc1CN/N=C/c1cn(Cc2ccc(C#N)cc2)c2ccccc12 ZINC000020763525 570282998 /nfs/dbraw/zinc/28/29/98/570282998.db2.gz NFPFXLMIBIJKQL-LQKURTRISA-N 0 0 394.478 4.694 40 30 GJEBRN O=[N+]([O-])c1ccc2c(c1)/C(=N/c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2 ZINC000104364476 570301940 /nfs/dbraw/zinc/30/19/40/570301940.db2.gz DYBHNOQQKPOCJQ-VXPUYCOJSA-N 0 0 390.311 4.561 40 30 GJEBRN CCOc1ccccc1NC(=O)CSc1nc2ccc(C)cc2cc1C#N ZINC000004848878 570317729 /nfs/dbraw/zinc/31/77/29/570317729.db2.gz NDUBEJWAQAPLDZ-UHFFFAOYSA-N 0 0 377.469 4.544 40 30 GJEBRN CCc1ccc2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)c(C#N)cc2c1 ZINC000004848934 570318183 /nfs/dbraw/zinc/31/81/83/570318183.db2.gz JITLWNNLPUDIBN-UHFFFAOYSA-N 0 0 389.480 4.602 40 30 GJEBRN Cc1c(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C ZINC000118916440 570367385 /nfs/dbraw/zinc/36/73/85/570367385.db2.gz WKIGFFFJAUQISK-OGSBAEABSA-N 0 0 394.559 4.615 40 30 GJEBRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C\N1CCCCC1)C2=O ZINC000118923013 570368067 /nfs/dbraw/zinc/36/80/67/570368067.db2.gz VDEUHVINUWGYPC-OULAYNDYSA-N 0 0 385.592 4.939 40 30 GJEBRN CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](F)C[C@]12C ZINC000118933252 570369083 /nfs/dbraw/zinc/36/90/83/570369083.db2.gz RFOAVWDSMLIUEY-DCJXKKNWSA-N 0 0 394.914 4.926 40 30 GJEBRN Cc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)[C@H](C)c2ccccc2)cc1 ZINC000005411855 570438316 /nfs/dbraw/zinc/43/83/16/570438316.db2.gz HCYYFERPYHMTTB-QNBCRBJRSA-N 0 0 392.524 4.790 40 30 GJEBRN CC(=O)OC[C@H]1CC(=O)C=C2CC[C@@H]3[C@H]4CC[C@@H](C(C)=O)[C@]4(C)CC[C@H]3[C@]21C ZINC000521205737 570439997 /nfs/dbraw/zinc/43/99/97/570439997.db2.gz DHLPPJXZMGAVDG-APEJFSNASA-N 0 0 386.532 4.513 40 30 GJEBRN C=CCN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000224962244 570443872 /nfs/dbraw/zinc/44/38/72/570443872.db2.gz KSPDPYQPHJQTGV-UHFFFAOYSA-N 0 0 390.263 4.522 40 30 GJEBRN CCOc1cc(/C=C2\S/C(=N\c3ccc4ccccc4c3)NC2=O)ccc1O ZINC000005551287 570445100 /nfs/dbraw/zinc/44/51/00/570445100.db2.gz OUVHMJPSHYSPSW-NDENLUEZSA-N 0 0 390.464 4.836 40 30 GJEBRN C=CCOc1ccc(NC(=S)N[C@@H]2CC(C)(C)Oc3cc(OC)ccc32)cc1 ZINC000225688080 570457302 /nfs/dbraw/zinc/45/73/02/570457302.db2.gz SXUXHTUNUROFES-LJQANCHMSA-N 0 0 398.528 4.849 40 30 GJEBRN Cc1ccc2c(c1)C(=NNc1ccc(Cl)cc1Cl)C(=O)N2C1CSC1 ZINC000223720580 570481607 /nfs/dbraw/zinc/48/16/07/570481607.db2.gz BHCRHCAYEJDZBU-XLNRJJMWSA-N 0 0 392.311 4.580 40 30 GJEBRN Cc1ccc(NN=C2c3cc(C(C)C)ccc3N(C3CSC3)C2=O)cc1C ZINC000223728849 570481908 /nfs/dbraw/zinc/48/19/08/570481908.db2.gz OBBZKEXOIQUEGE-FLFQWRMESA-N 0 0 379.529 4.705 40 30 GJEBRN O=c1[nH]c2ccc(/N=C/c3cc(Cc4ccccc4Cl)ccc3O)cc2[nH]1 ZINC000006528714 570482602 /nfs/dbraw/zinc/48/26/02/570482602.db2.gz GULKSOARYYGATR-FSJBWODESA-N 0 0 377.831 4.557 40 30 GJEBRN CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OC ZINC000408755070 570545005 /nfs/dbraw/zinc/54/50/05/570545005.db2.gz YENNVMRNCFTJRB-GZTJUZNOSA-N 0 0 388.876 4.639 40 30 GJEBRN CC(=O)Nc1ccc(/N=C/c2cccn2-c2ccc(Br)cc2)cc1 ZINC000059302402 570655039 /nfs/dbraw/zinc/65/50/39/570655039.db2.gz CFCVFVDFGHXNQM-FYJGNVAPSA-N 0 0 382.261 4.949 40 30 GJEBRN O=[N+]([O-])c1cc(/N=C/c2cc(Br)c(N3CCCC3)o2)ccc1Cl ZINC000059678895 570660922 /nfs/dbraw/zinc/66/09/22/570660922.db2.gz GYJRVSUGXKAQQV-GIJQJNRQSA-N 0 0 398.644 4.955 40 30 GJEBRN COc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)c(OC)c1OC ZINC000005416092 570664017 /nfs/dbraw/zinc/66/40/17/570664017.db2.gz GTTWZJGJJWJKPW-LFVJCYFKSA-N 0 0 376.456 4.753 40 30 GJEBRN Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(C)n1C ZINC000408775145 570682725 /nfs/dbraw/zinc/68/27/25/570682725.db2.gz FGMKTHGFRUSFBR-ZSOIEALJSA-N 0 0 380.300 4.840 40 30 GJEBRN COc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1OCc1ccccc1Cl ZINC000408934438 570686842 /nfs/dbraw/zinc/68/68/42/570686842.db2.gz ARLKADWUTDQJFA-VGOFMYFVSA-N 0 0 392.238 4.897 40 30 GJEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1Cl ZINC000409008225 570692359 /nfs/dbraw/zinc/69/23/59/570692359.db2.gz WTYOLTCWUCJULL-RGEXLXHISA-N 0 0 397.883 4.631 40 30 GJEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OC ZINC000409007788 570692617 /nfs/dbraw/zinc/69/26/17/570692617.db2.gz RMMIBYXPFXSULG-HKWRFOASSA-N 0 0 395.480 4.539 40 30 GJEBRN COc1cc(C#N)cc(Br)c1OCc1ccc(Br)cc1 ZINC000226306699 570723429 /nfs/dbraw/zinc/72/34/29/570723429.db2.gz NYCZDWVDMOCIBK-UHFFFAOYSA-N 0 0 397.066 4.671 40 30 GJEBRN Cc1nn(C)cc1/C=C1/C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]2(C)C1=O ZINC000105543435 570735908 /nfs/dbraw/zinc/73/59/08/570735908.db2.gz BCCCZZPVWYISIP-WYRGVJBTSA-N 0 0 376.500 4.553 40 30 GJEBRN CCOc1cc(Br)cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1O ZINC000006439481 570743305 /nfs/dbraw/zinc/74/33/05/570743305.db2.gz UYMAHJSLGHPAHZ-SRZZPIQSSA-N 0 0 378.310 4.941 40 30 GJEBRN C=CCSC1=NN2[C@H](c3ccccc3N[C@@H]2c2ccc(C(C)C)cc2)C(=O)N1 ZINC000588229133 570746368 /nfs/dbraw/zinc/74/63/68/570746368.db2.gz HMTXYJYIMSQAPZ-UXHICEINSA-N 0 0 392.528 4.597 40 30 GJEBRN CCOc1cc(Br)cc(/C=N/c2ccc(N3CCCC3)cc2)c1O ZINC000003213522 570838241 /nfs/dbraw/zinc/83/82/41/570838241.db2.gz GLRHKVLQOCYXSC-FYJGNVAPSA-N 0 0 389.293 4.904 40 30 GJEBRN C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]3CC[C@@](O)(C#Cc4ccccc4)[C@@H]3CC[C@H]12 ZINC000253617410 570975976 /nfs/dbraw/zinc/97/59/76/570975976.db2.gz LCZMXUQOODFQOP-MEBHLCQSSA-N 0 0 378.556 4.783 40 30 GJEBRN Cc1nn(C)cc1/C=C1/C[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]2(C)C1=O ZINC000006527211 570997517 /nfs/dbraw/zinc/99/75/17/570997517.db2.gz BCCCZZPVWYISIP-TWGXUHNUSA-N 0 0 376.500 4.553 40 30 GJEBRN CC[C@@H](C)Oc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1 ZINC000408961544 529382715 /nfs/dbraw/zinc/38/27/15/529382715.db2.gz MYUAEMIUMLMJNI-NFECSFHCSA-N 0 0 382.485 4.764 40 30 GJEBRN O=C(NCc1ccco1)c1c(/N=C\c2ccc(O)cc2)sc2c1CCCC2 ZINC000408854049 231121754 /nfs/dbraw/zinc/12/17/54/231121754.db2.gz WIYFSMUYDCQSSS-FMCGGJTJSA-N 0 0 380.469 4.606 40 30 GJEBRN COc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)c2ccccc12 ZINC000408868897 231123431 /nfs/dbraw/zinc/12/34/31/231123431.db2.gz PUZQPLPRUNUBTF-UNOMPAQXSA-N 0 0 378.428 4.879 40 30 GJEBRN O=[N+]([O-])c1ccc(N=NCc2cccc(OCc3ccccc3Cl)c2)nc1 ZINC000408890413 231124603 /nfs/dbraw/zinc/12/46/03/231124603.db2.gz SRIYJCHGHYKBJB-SSDVNMTOSA-N 0 0 382.807 4.668 40 30 GJEBRN COc1ccc2ccc(OC)c(/C=C3/SC(=Nc4ccccc4)NC3=O)c2c1 ZINC000409006360 231145945 /nfs/dbraw/zinc/14/59/45/231145945.db2.gz IWXCACHWFAZWMY-DEDYPNTBSA-N 0 0 390.464 4.749 40 30 GJEBRN S=C(N/N=C\c1cccn1-c1cccc(Br)c1)Nc1ccccc1 ZINC000409020925 231147876 /nfs/dbraw/zinc/14/78/76/231147876.db2.gz VVPDEWJFERELJO-MOSHPQCFSA-N 0 0 399.317 4.560 40 30 GJEBRN ON=Cc1ccc(OCc2ccc(Br)cc2Br)cc1 ZINC000409187178 231176542 /nfs/dbraw/zinc/17/65/42/231176542.db2.gz NBNDTOARVYFQPV-UHFFFAOYSA-N 0 0 385.055 4.599 40 30 GJEBRN O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccco1 ZINC000409285259 231188133 /nfs/dbraw/zinc/18/81/33/231188133.db2.gz XBNRGORDYDCTTA-UHFFFAOYSA-N 0 0 389.798 4.938 40 30 GJEBRN CCn1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c2ccccc21 ZINC000409405005 231201051 /nfs/dbraw/zinc/20/10/51/231201051.db2.gz SBWDTMVCMSNTBP-UHFFFAOYSA-N 0 0 392.462 4.920 40 30 GJEBRN CCC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000001691633 212254059 /nfs/dbraw/zinc/25/40/59/212254059.db2.gz FOEWOVDSUXQZCV-PXFMPXEPSA-N 0 0 386.532 4.799 40 30 GJEBRN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(C)=O)c(=O)c1ccccc14 ZINC000008792528 212147333 /nfs/dbraw/zinc/14/73/33/212147333.db2.gz GXPVKFCMXXOAAQ-UHFFFAOYSA-N 0 0 396.446 4.678 40 30 biogenic GJEBRN C=C(C)COc1cccc(C(=O)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)c1 ZINC000219792619 212114861 /nfs/dbraw/zinc/11/48/61/212114861.db2.gz BJNYXKMUGYXMAZ-FQEVSTJZSA-N 0 0 381.472 4.682 40 30 GJEBRN CO[C@@H]1CCC[C@@H](C(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)C1 ZINC000012133250 206245103 /nfs/dbraw/zinc/24/51/03/206245103.db2.gz GVZBZKYCQWIPIE-FGZHOGPDSA-N 0 0 390.527 4.611 40 30 GJEBRN C=CCn1c2nnc(S[C@H](C)c3ccccc3Cl)n2c2ccccc2c1=O ZINC000005277617 206229312 /nfs/dbraw/zinc/22/93/12/206229312.db2.gz FIVDKOFSESNNHR-CYBMUJFWSA-N 0 0 396.903 4.737 40 30 GJEBRN C#CCOC(=O)c1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1 ZINC000216821893 206253553 /nfs/dbraw/zinc/25/35/53/206253553.db2.gz KHMUZURVNZATRY-UHFFFAOYSA-N 0 0 379.239 4.761 40 30 GJEBRN O=C[C@H]1CSc2[nH]c(=O)sc2[C@@H]1c1c2ccccc2[nH]c1-c1ccccc1 ZINC000001447472 206382016 /nfs/dbraw/zinc/38/20/16/206382016.db2.gz UACDSWCDLIKUBD-BBRMVZONSA-N 0 0 392.505 4.637 40 30 GJEBRN Brc1ccsc1/C=N/N=C/c1sccc1Br ZINC000002026973 206395871 /nfs/dbraw/zinc/39/58/71/206395871.db2.gz YLSSFIOWHAUBCK-ACFHMISVSA-N 0 0 378.114 4.788 40 30 GJEBRN CC(C)(C)[C@@H]1CCc2nc(Sc3ccc([N+](=O)[O-])cc3C=O)c(C#N)cc2C1 ZINC000013573865 206981050 /nfs/dbraw/zinc/98/10/50/206981050.db2.gz IDOZGSFAGHGDGQ-MRXNPFEDSA-N 0 0 395.484 4.976 40 30 GJEBRN CCc1ccc2nc(SCC(=O)N3c4ccccc4C[C@H]3C)c(C#N)cc2c1 ZINC000004848909 208546066 /nfs/dbraw/zinc/54/60/66/208546066.db2.gz BLHOPEAJFNUBOG-OAHLLOKOSA-N 0 0 387.508 4.739 40 30 GJEBRN N#Cc1c(N)n(Cc2cccc3ccccc32)nc1OCc1ccccc1Cl ZINC000225848980 208981166 /nfs/dbraw/zinc/98/11/66/208981166.db2.gz LAYGIFBGIQGUMS-UHFFFAOYSA-N 0 0 388.858 4.771 40 30 GJEBRN CC(=CC(=O)c1ccc(F)cc1)Nc1ccc(I)cc1 ZINC000005443832 220870827 /nfs/dbraw/zinc/87/08/27/220870827.db2.gz LQKUHMVHORVDIN-ZHACJKMWSA-N 0 0 381.188 4.629 40 30 GJEBRN COc1ccc(-n2cccc2/C=C2\SC(=Nc3cccc(C)c3)NC2=O)cc1 ZINC000408955125 533215812 /nfs/dbraw/zinc/21/58/12/533215812.db2.gz WMCIWJUIMFDYDZ-ZHZULCJRSA-N 0 0 389.480 4.686 40 30 GJEBRN COc1ccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c2ccccc12 ZINC000408965926 533240537 /nfs/dbraw/zinc/24/05/37/533240537.db2.gz XPWHADINJKSNPC-XDHOZWIPSA-N 0 0 378.428 4.879 40 30 GJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000408788137 533268450 /nfs/dbraw/zinc/26/84/50/533268450.db2.gz INMSYKLQXOMZEL-FQEVSTJZSA-N 0 0 387.479 4.726 40 30 GJEBRN COc1cc(/C=N/c2ccc(C)c(C)c2)cc(I)c1OC ZINC000113853421 533483290 /nfs/dbraw/zinc/48/32/90/533483290.db2.gz UNXNAFMCGPUUBJ-VXLYETTFSA-N 0 0 395.240 4.676 40 30 GJEBRN Cc1cc(C)cc(N2C(=O)C[C@@H](c3ccc4c(c3)OCO4)C3=C2CCCC3=O)c1 ZINC000004944964 136194355 /nfs/dbraw/zinc/19/43/55/136194355.db2.gz RMHYLCCJRHOWFE-SFHVURJKSA-N 0 0 389.451 4.560 40 30 GJEBRN Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(Cl)c1N ZINC000065739854 222134637 /nfs/dbraw/zinc/13/46/37/222134637.db2.gz LFWTXTHNAPWTLX-UHFFFAOYSA-N 0 0 390.834 4.608 40 30 in-vitro GJEBRN CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1[N+](=O)[O-] ZINC000065739281 222135516 /nfs/dbraw/zinc/13/55/16/222135516.db2.gz LEVQJDOMLLWGPV-UHFFFAOYSA-N 0 0 386.770 4.949 40 30 in-vitro GJEBRN COC(=O)c1cc(-c2ccc(C=NN=c3[nH]c4ccccc4[nH]3)o2)ccc1Cl ZINC000408723364 533715106 /nfs/dbraw/zinc/71/51/06/533715106.db2.gz SSWUVLFIDYZKCT-SSDVNMTOSA-N 0 0 394.818 4.709 40 30 GJEBRN COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OC(C)C ZINC000408896266 533717523 /nfs/dbraw/zinc/71/75/23/533717523.db2.gz JYOQAESZOZTLOU-UHFFFAOYSA-N 0 0 395.499 4.526 40 30 GJEBRN COC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)cc1 ZINC000408741575 533963820 /nfs/dbraw/zinc/96/38/20/533963820.db2.gz QRRJQHNPBKOURS-BUVRLJJBSA-N 0 0 375.472 4.697 40 30 GJEBRN COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(C(C)(C)C)c3C)S2)cc1 ZINC000408962041 534025112 /nfs/dbraw/zinc/02/51/12/534025112.db2.gz FXYZEZLKPWJDTH-LDADJPATSA-N 0 0 383.517 4.760 40 30 GJEBRN COC(=O)c1ccc(Cn2cc(/C=N/c3cccc(F)c3)c3ccccc32)o1 ZINC000409391548 534165967 /nfs/dbraw/zinc/16/59/67/534165967.db2.gz IPCQUEWSSKMUHY-WYMPLXKRSA-N 0 0 376.387 4.959 40 30 GJEBRN COC(=O)c1cccc(Cn2cc(/C=N\c3cccc(O)c3)c3ccccc32)c1 ZINC000408542148 534266962 /nfs/dbraw/zinc/26/69/62/534266962.db2.gz HNFPGPOEDIBJLV-QFEZKATASA-N 0 0 384.435 4.932 40 30 GJEBRN C=CCOc1c(Br)cc(/C=C2\c3ccccc3NC2=O)cc1OC ZINC000015011370 519001790 /nfs/dbraw/zinc/00/17/90/519001790.db2.gz TWQOMNDNZWJBKQ-NTEUORMPSA-N 0 0 386.245 4.515 40 30 GJEBRN CC(C)c1ccc([C@@H]2C3C(=O)C[C@H](C)CC3=Nc3nc(C(F)(F)F)nn32)cc1 ZINC000022608144 519839496 /nfs/dbraw/zinc/83/94/96/519839496.db2.gz UWFUJNLSBYFVBU-PIGZYNQJSA-N 0 0 390.409 4.688 40 30 GJEBRN CC1(C)[C@@H]2C[C@H]1C(C=NN1C(=S)N=NC1c1ccc(OC(F)F)cc1)=CC2 ZINC000008071512 520643302 /nfs/dbraw/zinc/64/33/02/520643302.db2.gz DJOCRULSOVSQHK-UVKKNMIVSA-N 0 0 390.459 4.662 40 30 GJEBRN CCCCOc1ccc(/C=C2\C(=O)ON=C2c2cc(Cl)ccc2OC)cc1 ZINC000005707761 520854424 /nfs/dbraw/zinc/85/44/24/520854424.db2.gz NPXPMIMJYDABSN-PDGQHHTCSA-N 0 0 385.847 4.872 40 30 GJEBRN CCOc1ccc(NCc2nnc(SCC#N)n2-c2cccc(Cl)c2)cc1 ZINC000004126299 521127913 /nfs/dbraw/zinc/12/79/13/521127913.db2.gz FPGIKPAMYHFCEC-UHFFFAOYSA-N 0 0 399.907 4.547 40 30 GJEBRN CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\Cc1ccccc1 ZINC000013306350 521513109 /nfs/dbraw/zinc/51/31/09/521513109.db2.gz NXSQJBOZAFYGJE-KAXIZBKFSA-N 0 0 381.526 4.549 40 30 GJEBRN COc1ccc(-c2ccc(C=NN=c3[nH]c4ccccc4s3)o2)c([N+](=O)[O-])c1 ZINC000033924210 523126735 /nfs/dbraw/zinc/12/67/35/523126735.db2.gz JUYALBXDUVJXIM-JAIQZWGSSA-N 0 0 394.412 4.919 40 30 GJEBRN N#CCOc1ccc([C@@H]2Nc3c(Cl)cc([N+](=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000409159141 534697965 /nfs/dbraw/zinc/69/79/65/534697965.db2.gz ZGUMHUWQZIEMQF-GJYPPUQNSA-N 0 0 381.819 4.977 40 30 GJEBRN COc1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1Br ZINC000009195089 523443045 /nfs/dbraw/zinc/44/30/45/523443045.db2.gz NEVMCKCYTUDKEH-UFWORHAWSA-N 0 0 388.092 4.888 40 30 GJEBRN CO[C@@H]1CCC[C@H](C(=O)NC2(C#Cc3cncc4ccccc34)CCCCC2)C1 ZINC000019592645 523640391 /nfs/dbraw/zinc/64/03/91/523640391.db2.gz KFGDOWDZRHQHKG-SIKLNZKXSA-N 0 0 390.527 4.611 40 30 GJEBRN CN(/N=C/c1ccc(O)cc1O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000004595666 523770287 /nfs/dbraw/zinc/77/02/87/523770287.db2.gz UNVYPRQZSMDVIN-PCLIKHOPSA-N 0 0 396.450 4.692 40 30 GJEBRN CCc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc2c(c1)OCO2 ZINC000101764509 523851083 /nfs/dbraw/zinc/85/10/83/523851083.db2.gz QCMPXYKQOSHORG-OPLSWVRWSA-N 0 0 376.456 4.731 40 30 GJEBRN O=C1NC(=Nc2cc(Cl)ccc2Cl)S/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000408750134 534783198 /nfs/dbraw/zinc/78/31/98/534783198.db2.gz XQCPKFINRYMNJS-VGOFMYFVSA-N 0 0 394.239 4.793 40 30 GJEBRN O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Cl)S/C1=C/c1c[nH]c2ccccc12 ZINC000408752161 534783344 /nfs/dbraw/zinc/78/33/44/534783344.db2.gz GLFJKCWDZYLDCY-FRKPEAEDSA-N 0 0 398.831 4.621 40 30 GJEBRN COc1ccc([C@@H]2C(C(=O)OC(C)(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000066088921 525216361 /nfs/dbraw/zinc/21/63/61/525216361.db2.gz SCYDONGWQFZYFG-HXUWFJFHSA-N 0 0 397.515 4.641 40 30 GJEBRN Oc1ccc(Br)cc1CN=Nc1nc(-c2ccc(F)cc2)cs1 ZINC000005864241 526341308 /nfs/dbraw/zinc/34/13/08/526341308.db2.gz HMRRPTSETDWVTF-UFWORHAWSA-N 0 0 392.253 4.863 40 30 GJEBRN C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)SC1=S ZINC000408830158 526389762 /nfs/dbraw/zinc/38/97/62/526389762.db2.gz YEQUZIFJTOPLDN-YBEGLDIGSA-N 0 0 386.454 4.550 40 30 GJEBRN C=CCOc1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1 ZINC000008104443 526893126 /nfs/dbraw/zinc/89/31/26/526893126.db2.gz XULWICORASDKDM-UHFFFAOYSA-N 0 0 396.668 4.685 40 30 GJEBRN C=CCOc1ccc2ccccc2c1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408946212 526895609 /nfs/dbraw/zinc/89/56/09/526895609.db2.gz YNXWMSDCFPTKHK-BKUYFWCQSA-N 0 0 392.371 4.667 40 30 GJEBRN C=CCOc1cccc(NC(=S)N[C@@H](CC)c2ccc(OC)c(OC)c2)c1 ZINC000225720843 526920189 /nfs/dbraw/zinc/92/01/89/526920189.db2.gz SDTITXJKQDAIRO-SFHVURJKSA-N 0 0 386.517 4.706 40 30 GJEBRN C=CCSc1ccccc1C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 ZINC000096234454 527007792 /nfs/dbraw/zinc/00/77/92/527007792.db2.gz ZUNCZLGQSMEVDE-UHFFFAOYSA-N 0 0 379.485 4.595 40 30 GJEBRN O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1ccc(N2CCCC2)cc1 ZINC000015013302 527043304 /nfs/dbraw/zinc/04/33/04/527043304.db2.gz FZQINKJWJSTGGK-AQTBWJFISA-N 0 0 383.904 4.832 40 30 GJEBRN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1OCC ZINC000409021204 527086877 /nfs/dbraw/zinc/08/68/77/527086877.db2.gz ZALWZBQACIWSGM-JASJWYONSA-N 0 0 393.892 4.586 40 30 GJEBRN C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(c2ccccc2OC)C1=O ZINC000409059557 527106765 /nfs/dbraw/zinc/10/67/65/527106765.db2.gz SDHIQNFCXIDOAX-PDGQHHTCSA-N 0 0 399.855 4.602 40 30 GJEBRN C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000409085822 527229647 /nfs/dbraw/zinc/22/96/47/527229647.db2.gz ZUAVIHPYPDDGHX-ODLFYWEKSA-N 0 0 397.858 4.972 40 30 GJEBRN Nc1cccc(OC2(Oc3cccc(N)c3)C=CC(C(=O)c3ccccc3)=CC2)c1 ZINC000071619167 527519442 /nfs/dbraw/zinc/51/94/42/527519442.db2.gz SZOSBUBZKMVMGS-UHFFFAOYSA-N 0 0 398.462 4.774 40 30 GJEBRN CCCCCCCCCCCCNC(=O)C(=O)Nc1cc(OC)ccc1OC ZINC000408709798 528123967 /nfs/dbraw/zinc/12/39/67/528123967.db2.gz XDBRALBBXAGUGT-UHFFFAOYSA-N 0 0 392.540 4.679 40 30 GJEBRN CCCCCCCCCCNC(=O)C(=O)Nc1ccccc1Br ZINC000408706859 528125971 /nfs/dbraw/zinc/12/59/71/528125971.db2.gz 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570482249 /nfs/dbraw/zinc/48/22/49/570482249.db2.gz VLYUKOHHNGSXOT-XLNRJJMWSA-N 0 0 392.311 4.580 40 30 GJEBRN COc1ccc(/N=C/c2cc(Br)cc(C)c2O)cc1Br ZINC000006825844 570496277 /nfs/dbraw/zinc/49/62/77/570496277.db2.gz FUCXPZKVDRTUNM-QGMBQPNBSA-N 0 0 399.082 4.985 40 30 GJEBRN CC(=O)c1cccc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C#N)c1 ZINC000001354308 570573883 /nfs/dbraw/zinc/57/38/83/570573883.db2.gz QJEQRGQOZVEUSE-UHFFFAOYSA-N 0 0 389.480 4.657 40 30 GJEBRN CCOc1ccccc1NC(=O)CSc1nc2c(C)cc(C)cc2cc1C#N ZINC000004849158 570635592 /nfs/dbraw/zinc/63/55/92/570635592.db2.gz FZOFFGJMNSMTDM-UHFFFAOYSA-N 0 0 391.496 4.853 40 30 GJEBRN COc1cccc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)c1OC ZINC000059224377 570651720 /nfs/dbraw/zinc/65/17/20/570651720.db2.gz HHTRPNJMVLPWMD-SXGWCWSVSA-N 0 0 388.876 4.557 40 30 GJEBRN COC(=O)c1cccc(/N=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)c1 ZINC000059427112 570656946 /nfs/dbraw/zinc/65/69/46/570656946.db2.gz VLYHTHHVEOICJR-LPYMAVHISA-N 0 0 377.400 4.540 40 30 GJEBRN 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ZINC000408801881 533391517 /nfs/dbraw/zinc/39/15/17/533391517.db2.gz WJUKFMCPYCFMOI-NAHYFOQLSA-N 0 0 388.467 4.702 40 30 GJEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(C)C)cc2)S1 ZINC000408858914 533393031 /nfs/dbraw/zinc/39/30/31/533393031.db2.gz UMZFZLSXMAZRBG-NDENLUEZSA-N 0 0 396.512 4.930 40 30 GJEBRN COc1cc(C=C2CCCCC(C(=O)C(F)(F)F)=C2O)cc(Cl)c1O ZINC000408563954 533472672 /nfs/dbraw/zinc/47/26/72/533472672.db2.gz SQYNIISIKQRNJD-FAIWILQLSA-N 0 0 376.758 4.955 40 30 GJEBRN COc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OCc1ccncc1 ZINC000409311417 533475684 /nfs/dbraw/zinc/47/56/84/533475684.db2.gz GKDRLJPGAPQYGR-BKUYFWCQSA-N 0 0 375.449 4.999 40 30 GJEBRN COc1ccccc1CN/N=C/c1cn(Cc2cccc(C#N)c2)c2ccccc12 ZINC000020763530 534077421 /nfs/dbraw/zinc/07/74/21/534077421.db2.gz DJCLVWFHVPPZGJ-LQKURTRISA-N 0 0 394.478 4.694 40 30 GJEBRN C/C(=N\c1ccc2c(c1)C(=O)[C@H]1C=CC=C[C@@H]1C2=O)c1cc2ccccc2oc1=O ZINC000100359880 518474704 /nfs/dbraw/zinc/47/47/04/518474704.db2.gz QNXZAMGUPFACBX-SWERZJPOSA-N 0 0 395.414 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CCn1cc(/C=C2\C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]3(C)C2=O)cn1 ZINC000071785068 523307036 /nfs/dbraw/zinc/30/70/36/523307036.db2.gz OXIQPAHQNCLVTM-MREFLGAGSA-N 0 0 376.500 4.727 40 30 GJEBRN CCn1cc(/C=N/N=C2\CC[C@@H]3[C@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]23C)cn1 ZINC000020606576 523310481 /nfs/dbraw/zinc/31/04/81/523310481.db2.gz GRGPFDIQHWNPSQ-GQHRSFQLSA-N 0 0 390.531 4.940 40 30 GJEBRN N#CCn1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c2ccccc21 ZINC000409369502 534734956 /nfs/dbraw/zinc/73/49/56/534734956.db2.gz CEFPVUFMKDBYBB-WQRHYEAKSA-N 0 0 392.871 4.710 40 30 GJEBRN COc1ccc2cc([C@H](C#N)OC(=O)OC[C@H]3O[C@@H]3c3ccccc3)ccc2c1 ZINC000101351091 525639267 /nfs/dbraw/zinc/63/92/67/525639267.db2.gz HDHFVICVWRKCHQ-BHDDXSALSA-N 0 0 389.407 4.706 40 30 in-vitro GJEBRN Cc1ccc(/N=C(\c2ccccc2)N(C)S(=O)(=O)Cc2ccccc2)cc1 ZINC000103887231 525967787 /nfs/dbraw/zinc/96/77/87/525967787.db2.gz UYOQWWZMMNVMRD-GHVJWSGMSA-N 0 0 378.497 4.535 40 30 GJEBRN C[C@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@@H]2c2cccc3ccccc32)C1 ZINC000019959811 526210213 /nfs/dbraw/zinc/21/02/13/526210213.db2.gz LXSNQWVYAFEUPA-ADLMAVQZSA-N 0 0 398.388 4.718 40 30 GJEBRN Oc1ccc(CN=Nc2nc(-c3ccccc3Cl)nc3ccccc32)c(O)c1 ZINC000083330708 526339386 /nfs/dbraw/zinc/33/93/86/526339386.db2.gz LXLJEJZHQAYOKY-FMCGGJTJSA-N 0 0 390.830 4.807 40 30 GJEBRN C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(CCCC)cc3)c2C)C1=O ZINC000409137238 526405753 /nfs/dbraw/zinc/40/57/53/526405753.db2.gz WAWUPUHHZHZBES-RCCKNPSSSA-N 0 0 377.488 4.515 40 30 GJEBRN C=CCN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1=O ZINC000409098573 526406698 /nfs/dbraw/zinc/40/66/98/526406698.db2.gz QRCMFJAQYSUGBP-OQLLNIDSSA-N 0 0 390.804 4.731 40 30 GJEBRN C/N=C1/S/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)C(=O)N1C ZINC000408928402 526416956 /nfs/dbraw/zinc/41/69/56/526416956.db2.gz AVMAQRFRRPUOJY-LYXOMWPRSA-N 0 0 391.290 4.549 40 30 GJEBRN N#CCCN(c1ccc(/C=N/c2ccccc2)cc1)S(=O)(=O)c1ccccc1 ZINC000018158544 526458892 /nfs/dbraw/zinc/45/88/92/526458892.db2.gz BGGVTOMPSDLRFU-HKOYGPOVSA-N 0 0 389.480 4.546 40 30 GJEBRN C=CCOc1c(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cccc1OC ZINC000408529477 526821803 /nfs/dbraw/zinc/82/18/03/526821803.db2.gz HYKNVXBQZFSJDO-PDGQHHTCSA-N 0 0 399.443 4.636 40 30 GJEBRN C=CCOc1c(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cccc1OC ZINC000408536227 526822419 /nfs/dbraw/zinc/82/24/19/526822419.db2.gz YUOSLIJUWKVFKE-GHRIWEEISA-N 0 0 389.542 4.794 40 30 GJEBRN C=CCOc1ccc(/C=C2\SC(Nc3ccc(Cl)cc3C)NC2=O)cc1 ZINC000408802617 526835733 /nfs/dbraw/zinc/83/57/33/526835733.db2.gz ZKXQOTOSKRXRDG-UHFFFAOYSA-N 0 0 385.896 4.976 40 30 GJEBRN C=CCOc1ccc(NC(=S)N[C@H](CC)c2ccc(OC)c(OC)c2)cc1 ZINC000225720797 526893607 /nfs/dbraw/zinc/89/36/07/526893607.db2.gz VMVFSFJJQZDNTG-GOSISDBHSA-N 0 0 386.517 4.706 40 30 GJEBRN O=C1/C(=C/c2cccnc2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000100492456 526943427 /nfs/dbraw/zinc/94/34/27/526943427.db2.gz VMDYTJZMWKJKAS-MZURAFEFSA-N 0 0 385.492 4.754 40 30 GJEBRN C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1Cl ZINC000408902472 527086023 /nfs/dbraw/zinc/08/60/23/527086023.db2.gz OECLHQSDHANACB-MHWRWJLKSA-N 0 0 385.250 4.812 40 30 GJEBRN C#CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1OC ZINC000409058945 527092783 /nfs/dbraw/zinc/09/27/83/527092783.db2.gz PMOHUXSMTDUOAV-PDGQHHTCSA-N 0 0 399.855 4.602 40 30 GJEBRN O=C1c2ccccc2C(=O)c2cc(/N=C/c3ccccc3Br)ccc21 ZINC000102933762 527131608 /nfs/dbraw/zinc/13/16/08/527131608.db2.gz LABRXRLSVCLDRC-FSJBWODESA-N 0 0 390.236 4.975 40 30 GJEBRN C=CCc1cc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(C)=O ZINC000408744609 527229661 /nfs/dbraw/zinc/22/96/61/527229661.db2.gz YUWBLHRSCSXVCD-LDADJPATSA-N 0 0 380.827 4.975 40 30 GJEBRN C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OCC)c1O ZINC000409068906 527234465 /nfs/dbraw/zinc/23/44/65/527234465.db2.gz KFSXYPVSZOKTPQ-UHFFFAOYSA-N 0 0 394.467 4.647 40 30 GJEBRN O=[N+]([O-])c1ccccc1/C=N\CCCCCC/N=C\c1ccccc1[N+](=O)[O-] ZINC000104063706 527396981 /nfs/dbraw/zinc/39/69/81/527396981.db2.gz NTVOERCQNQYSIK-BMJUYKDLSA-N 0 0 382.420 4.601 40 30 GJEBRN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(F)cc1)c1ccccc1 ZINC000408978111 527537647 /nfs/dbraw/zinc/53/76/47/527537647.db2.gz YDBDGVPBHMZGFO-PSQINSSGSA-N 0 0 387.458 4.593 40 30 GJEBRN CCCCCCCCS(=O)(=O)c1cc(OCC(F)(F)F)ccc1C#N ZINC000098006307 528133291 /nfs/dbraw/zinc/13/32/91/528133291.db2.gz AIRCDHBTRYPOND-UHFFFAOYSA-N 0 0 377.428 4.634 40 30 GJEBRN CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(N(CC)CC)cc3)S2)cc1 ZINC000408741874 528483857 /nfs/dbraw/zinc/48/38/57/528483857.db2.gz OFUYRDWZAOIENP-HKWRFOASSA-N 0 0 395.528 4.823 40 30 GJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(C(C)C)c3C)S2)cc1 ZINC000408952800 528483903 /nfs/dbraw/zinc/48/39/03/528483903.db2.gz MYDCQXOCPXNSQT-XDHOZWIPSA-N 0 0 383.517 4.976 40 30 GJEBRN CCOc1ccc2ccccc2c1/C=N\OCC(=O)Nc1ccc(Cl)cc1 ZINC000409369370 528624363 /nfs/dbraw/zinc/62/43/63/528624363.db2.gz BNWFZXOIGBQHKD-QRVIBDJDSA-N 0 0 382.847 4.881 40 30 GJEBRN CCCOc1ccc2ccccc2c1CN=Nc1nc(C)cc(COC)c1C#N ZINC000409005182 528731125 /nfs/dbraw/zinc/73/11/25/528731125.db2.gz DDYCYYSRPBVLJT-QFEZKATASA-N 0 0 388.471 4.796 40 30 GJEBRN COC(=O)c1ccc(N2[C@]3(C#N)CCCC[C@H]3C[C@H]3CCCC[C@@]32C#N)cc1 ZINC000004733501 536738925 /nfs/dbraw/zinc/73/89/25/536738925.db2.gz QFDDWPDUHMHVIP-PVTAMDAMSA-N 0 0 377.488 4.588 40 30 GJEBRN COc1ccc([C@H]2CC(=O)N(c3ccccc3C)C3=C2C(=O)CCC3)c(OC)c1 ZINC000004944893 536937868 /nfs/dbraw/zinc/93/78/68/536937868.db2.gz LRZZTLYKPBPSIB-GOSISDBHSA-N 0 0 391.467 4.540 40 30 GJEBRN O=[N+]([O-])c1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1Cl ZINC000005446579 570255343 /nfs/dbraw/zinc/25/53/43/570255343.db2.gz IGAJDEQHQBFGCS-FBCYGCLPSA-N 0 0 388.689 4.621 40 30 GJEBRN C/N=C1\S/C(=C\c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)C(=O)N1C ZINC000208475592 570262002 /nfs/dbraw/zinc/26/20/02/570262002.db2.gz ZOFFAMLORMOXRU-ZYAYQGAHSA-N 0 0 375.925 4.504 40 30 GJEBRN COc1ccccc1C(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O ZINC000105663604 570305372 /nfs/dbraw/zinc/30/53/72/570305372.db2.gz LVNQDJKJISOLPU-HXUWFJFHSA-N 0 0 398.499 4.554 40 30 GJEBRN Cc1sc2nc(-c3ccc(OCc4ccccc4C#N)cc3)[nH]c(=O)c2c1C ZINC000016265912 570321556 /nfs/dbraw/zinc/32/15/56/570321556.db2.gz DAHVBNQAEPYAED-UHFFFAOYSA-N 0 0 387.464 4.719 40 30 GJEBRN CCOc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(C)cc3)nc2c1 ZINC000035316017 570323363 /nfs/dbraw/zinc/32/33/63/570323363.db2.gz RCVQKXZFDCBBHU-UHFFFAOYSA-N 0 0 377.469 4.544 40 30 GJEBRN Cc1ccccc1OCc1nc(SCc2ccc(Cl)cc2)nc(N)c1C#N ZINC000223683075 570323773 /nfs/dbraw/zinc/32/37/73/570323773.db2.gz UPUSFFPCWLAISM-UHFFFAOYSA-N 0 0 396.903 4.764 40 30 GJEBRN CC(=O)O/N=C1\CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118926836 570368296 /nfs/dbraw/zinc/36/82/96/570368296.db2.gz JZHUYBXYJAGJBU-KATGHBRMSA-N 0 0 387.520 4.800 40 30 GJEBRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C/N1CCCCC1)C2=O ZINC000118934878 570369112 /nfs/dbraw/zinc/36/91/12/570369112.db2.gz ZFGXLNALPWRPDS-ZWZBRJRZSA-N 0 0 383.576 4.859 40 30 GJEBRN C=CCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000224724998 570429880 /nfs/dbraw/zinc/42/98/80/570429880.db2.gz AOYMEHHRSHIROP-UHFFFAOYSA-N 0 0 394.334 4.954 40 30 GJEBRN Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(Br)o3)S2)cc1C ZINC000005376721 570436582 /nfs/dbraw/zinc/43/65/82/570436582.db2.gz PBIMWQLKQPCUHL-MDWZMJQESA-N 0 0 377.263 4.551 40 30 GJEBRN COc1ccccc1/C=C1\S/C(=N\c2ccc(Cl)c(Cl)c2)NC1=O ZINC000005376407 570436658 /nfs/dbraw/zinc/43/66/58/570436658.db2.gz WGQSXCQKEVPFBL-NVNXTCNLSA-N 0 0 379.268 4.894 40 30 GJEBRN CC(C)c1ccc(C#N)c(SCC(=O)Nc2ccc(Br)cc2)n1 ZINC000005481968 570441734 /nfs/dbraw/zinc/44/17/34/570441734.db2.gz PXDYCJYVUUXXTR-UHFFFAOYSA-N 0 0 390.306 4.570 40 30 GJEBRN C=CCN(c1ccccc1OCC)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224930212 570441853 /nfs/dbraw/zinc/44/18/53/570441853.db2.gz NWXLQZHPLKSWNR-UHFFFAOYSA-N 0 0 386.300 4.773 40 30 GJEBRN C=CCOc1ccc(N(CC=C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000224945031 570442746 /nfs/dbraw/zinc/44/27/46/570442746.db2.gz PKNAGWCWDPFFNM-UHFFFAOYSA-N 0 0 398.311 4.940 40 30 GJEBRN C=CCN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000224969436 570443695 /nfs/dbraw/zinc/44/36/95/570443695.db2.gz SPBORIPBBJPHTH-UHFFFAOYSA-N 0 0 395.908 4.517 40 30 GJEBRN CN(C)c1ccc(/C=C2\S/C(=N\c3ccc(Cl)c(Cl)c3)NC2=O)cc1 ZINC000005520037 570443976 /nfs/dbraw/zinc/44/39/76/570443976.db2.gz SCRYBPZQUVHSHH-SXGWCWSVSA-N 0 0 392.311 4.951 40 30 GJEBRN O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000005551435 570445008 /nfs/dbraw/zinc/44/50/08/570445008.db2.gz KAPVOMLQEAVAKZ-AUWJEWJLSA-N 0 0 394.239 4.793 40 30 GJEBRN C=CCOc1cccc(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)c1 ZINC000225684107 570457394 /nfs/dbraw/zinc/45/73/94/570457394.db2.gz FFVHGHNWBQCLAK-IBGZPJMESA-N 0 0 398.528 4.849 40 30 GJEBRN C=CCOc1ccc(NC(=O)C2(C)COC3(CCCC3)OC2)cc1C(F)(F)F ZINC000225954728 570458425 /nfs/dbraw/zinc/45/84/25/570458425.db2.gz JIPMFYZDWAATAF-UHFFFAOYSA-N 0 0 399.409 4.532 40 30 GJEBRN O=[N+]([O-])c1ccccc1CC=CN=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000006226808 570472738 /nfs/dbraw/zinc/47/27/38/570472738.db2.gz XQEQGRAXVRIFJL-DZDNCDRKSA-N 0 0 380.282 4.633 40 30 GJEBRN CCCC(=O)Nc1ccc(/N=C/c2cc(C)cc(Br)c2O)cc1 ZINC000006655482 570486324 /nfs/dbraw/zinc/48/63/24/570486324.db2.gz PNQHFPXJPFVKKD-RGVLZGJSSA-N 0 0 375.266 4.952 40 30 GJEBRN Cn1cccc1/C=C1/S/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)NC1=O ZINC000005376808 570569106 /nfs/dbraw/zinc/56/91/06/570569106.db2.gz UHFKXIZZWLBETN-MDWZMJQESA-N 0 0 385.798 4.589 40 30 GJEBRN COc1ccc(C(=O)CSc2nc3cc(C)cc(C)c3cc2C#N)cc1OC ZINC000001354486 570573738 /nfs/dbraw/zinc/57/37/38/570573738.db2.gz MXWVKQYDOLLPHN-UHFFFAOYSA-N 0 0 392.480 4.716 40 30 GJEBRN COc1ccc(C)cc1NC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N ZINC000001354255 570573865 /nfs/dbraw/zinc/57/38/65/570573865.db2.gz SVYODKRYESAWQK-UHFFFAOYSA-N 0 0 391.496 4.771 40 30 GJEBRN Oc1ccccc1CN=Nc1nc(-c2ccccc2)cc(-c2ccccc2O)n1 ZINC000004535007 570631714 /nfs/dbraw/zinc/63/17/14/570631714.db2.gz SOIMNOLSNZZADW-BUVRLJJBSA-N 0 0 382.423 4.668 40 30 GJEBRN 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