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)(C)c1ccc(CNC(=S)NCc2ccc([N-]S(=O)(=O)CCN=[N+]=[N-])cc2)cc1 ZINC000028456198 563064093 /nfs/dbraw/zinc/06/40/93/563064093.db2.gz ZEVKRUNQYUBGDK-UHFFFAOYSA-N -1 3 460.629 4.612 1 30 JJEFHM O=C(N[O-])[C@H]1C[C@@]12C[C@H](c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)NC2=O ZINC000040863708 563150712 /nfs/dbraw/zinc/15/07/12/563150712.db2.gz GXZZJHWSDNUEIM-PRNYMFJNSA-N -1 3 497.526 4.693 1 30 JJEFHM COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCCCCC(=O)N[O-] ZINC000045358627 563192754 /nfs/dbraw/zinc/19/27/54/563192754.db2.gz SNGQUXXOIHSAPK-UHFFFAOYSA-N -1 3 489.935 4.959 1 30 JJEFHM COc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)NCCCCCC(=O)N[O-] ZINC000003818723 562929112 /nfs/dbraw/zinc/92/91/12/562929112.db2.gz WFZJMRTXMCJVRG-UHFFFAOYSA-N -1 3 481.336 4.998 1 30 JJEFHM C=C(C)[C@H](CC=C(C)C)Cc1c([O-])cc(OC)c2c1O[C@@H](c1ccc(O)cc1O)[C@@H](O)C2=O ZINC000006001635 562936011 /nfs/dbraw/zinc/93/60/11/562936011.db2.gz QKEDJCCCNZWOBS-LBWWVAKVSA-N -1 3 454.519 4.580 1 30 JJEFHM CCOC(=O)c1cc(/N=C/c2ccc(/C=N/c3ccc(O)c(C(=O)OCC)c3)cc2)ccc1[O-] ZINC000012403169 562959867 /nfs/dbraw/zinc/95/98/67/562959867.db2.gz DIJCJNZKUNXUNZ-DPCVLPDWSA-N -1 3 460.486 4.952 1 30 JJEFHM Cc1c(C[S@](=O)c2nc3cscc3[n-]2)nccc1OCC(F)(F)C(F)(F)C(F)(F)F ZINC000027519616 563044812 /nfs/dbraw/zinc/04/48/12/563044812.db2.gz CWKGGZFYHLURKH-SSEXGKCCSA-N -1 3 475.411 4.847 1 30 JJEFHM O=C(C=N[N-]c1ccc(Cl)nn1)NCCCCCCCNc1ccnc2cc(Cl)ccc21 ZINC000028380295 563062935 /nfs/dbraw/zinc/06/29/35/563062935.db2.gz RIFIRDWQYLANTK-RWPZCVJISA-N -1 3 474.396 4.908 1 30 JJEFHM CCCCCC[C@@H](C(=O)N[O-])c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1 ZINC000028460106 563064489 /nfs/dbraw/zinc/06/44/89/563064489.db2.gz BNBZNLVDUXYSIT-LJQANCHMSA-N -1 3 468.579 4.929 1 30 JJEFHM Cc1cc(COc2cccc([C@@]3(C(=O)N(C)Cc4ccccc4)C[C@H]3C(=O)N[O-])c2)c2ccccc2n1 ZINC000029134920 563098041 /nfs/dbraw/zinc/09/80/41/563098041.db2.gz HHOVOSIJHJQMCK-YZNIXAGQSA-N -1 3 495.579 4.544 1 30 JJEFHM COc1ccc(/C(=N/Cc2cccc(F)c2)c2ccc(=O)n(Cc3cccc(F)c3)c2)c([O-])c1 ZINC000045252876 563181938 /nfs/dbraw/zinc/18/19/38/563181938.db2.gz QJMKAOZPGPASNO-KDJFERLWSA-N -1 3 460.480 4.927 1 30 JJEFHM C=C(C)[C@@H](CC=C(C)C)Cc1c([O-])cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@H](O)C2=O ZINC000001643071 562922202 /nfs/dbraw/zinc/92/22/02/562922202.db2.gz QKEDJCCCNZWOBS-IHPXXTKKSA-N -1 3 454.519 4.580 1 30 in-vivo JJEFHM C=C(C)[C@H](CCC(C)(C)O)Cc1c([O-])cc(OC)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O ZINC000013817020 562996601 /nfs/dbraw/zinc/99/66/01/562996601.db2.gz XMUPAAIHKAIUSU-IVZQSRNASA-N -1 3 456.535 4.804 1 30 JJEFHM CC[C@H](C)[C@@H](Nc1ccc(Cl)c(Cl)c1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[O-] ZINC000026502099 563029189 /nfs/dbraw/zinc/02/91/89/563029189.db2.gz PIZSNAOJXUXHCN-JDORSLCVSA-N -1 3 477.392 4.534 1 30 JJEFHM CCCCCCCCCCCCCCON(CC(=O)N[O-])S(=O)(=O)c1ccc(OC)cc1 ZINC000034799874 563115160 /nfs/dbraw/zinc/11/51/60/563115160.db2.gz HRNIVSOLWXFPBW-UHFFFAOYSA-N -1 3 472.648 4.824 1 30 JJEFHM O=C(CCCCCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)N[O-] ZINC000040412749 563140971 /nfs/dbraw/zinc/14/09/71/563140971.db2.gz JLKJOXUOSGXKTK-AREMUKBSSA-N -1 3 493.648 4.531 1 30 JJEFHM COc1ccc(/C(=N/Cc2ccccc2F)c2ccc(=O)n(Cc3ccccc3F)c2)c([O-])c1 ZINC000045322219 563188442 /nfs/dbraw/zinc/18/84/42/563188442.db2.gz RIIDMICEFKXZFF-KDJFERLWSA-N -1 3 460.480 4.927 1 30 JJEFHM CCOC(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)OCC)c(O)c3)cc2)cc1[O-] ZINC000012403167 562959880 /nfs/dbraw/zinc/95/98/80/562959880.db2.gz QXMZLWFAGDVTJK-DPCVLPDWSA-N -1 3 460.486 4.952 1 30 JJEFHM CC(C)(C)c1ccc(C(C)(C)NC(=S)NCc2ccc([N-]S(C)(=O)=O)c(F)c2)cc1 ZINC000013672853 562982789 /nfs/dbraw/zinc/98/27/89/562982789.db2.gz IKRMJUBZEHWECM-UHFFFAOYSA-N -1 3 451.633 4.805 1 30 JJEFHM CCCNC(=O)N([O-])[C@@H](C)C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1 ZINC000028090553 563055589 /nfs/dbraw/zinc/05/55/89/563055589.db2.gz JXEOEDBENBQXNY-KRWDZBQOSA-N -1 3 452.942 4.752 1 30 JJEFHM COc1ccc(/C(=N/Cc2ccc(F)cc2)c2ccc(=O)n(Cc3ccc(F)cc3)c2)c([O-])c1 ZINC000045245490 563181745 /nfs/dbraw/zinc/18/17/45/563181745.db2.gz PIEXARZUGFXFEU-KDJFERLWSA-N -1 3 460.480 4.927 1 30 JJEFHM COc1c(C[S@@](=O)c2nc3cscc3[n-]2)nccc1OCC(F)(F)C(F)(F)C(F)(F)F ZINC000011687717 562957459 /nfs/dbraw/zinc/95/74/59/562957459.db2.gz ZDHBYDSUAVXLFD-HKBQPEDESA-N -1 3 491.410 4.548 1 30 JJEFHM CC(C)c1ccccc1SC1=C([O-])O[C@](CCC(=O)N2CCNCC2)(c2ccccc2)CC1=O ZINC000027850888 563051868 /nfs/dbraw/zinc/05/18/68/563051868.db2.gz IMOXXXULIJPOOD-MHZLTWQESA-N -1 3 480.630 4.726 1 30 JJEFHM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCC(=O)N2CCNCC2)(c2ccccc2)OC1=O ZINC000027850888 563051869 /nfs/dbraw/zinc/05/18/69/563051869.db2.gz IMOXXXULIJPOOD-MHZLTWQESA-N -1 3 480.630 4.726 1 30 JJEFHM CC(C)=CC[C@@H](OC(=O)COc1ccc2ccccc2c1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000028772162 563079255 /nfs/dbraw/zinc/07/92/55/563079255.db2.gz VEIVPBUPPBVIBG-XMMPIXPASA-N -1 3 472.493 4.904 1 30 JJEFHM CC(C)=CC[C@@H](OC(=O)COc1ccc2ccccc2c1)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000028772162 563079257 /nfs/dbraw/zinc/07/92/57/563079257.db2.gz VEIVPBUPPBVIBG-XMMPIXPASA-N -1 3 472.493 4.904 1 30 JJEFHM CSC(C)=NOC(=O)N(C)SN(C([O-])=NC(=O)c1c(F)cccc1F)c1ccc(C#N)cc1 ZINC000035324980 563120041 /nfs/dbraw/zinc/12/00/41/563120041.db2.gz OAZNNHYZRISNIQ-BRJLIKDPSA-N -1 3 493.517 4.521 1 30 JJEFHM CSC(C)=NOC(=O)N(C)SN(C(=O)[N-]C(=O)c1c(F)cccc1F)c1ccc(C#N)cc1 ZINC000035324980 563120042 /nfs/dbraw/zinc/12/00/42/563120042.db2.gz OAZNNHYZRISNIQ-BRJLIKDPSA-N -1 3 493.517 4.521 1 30 JJEFHM CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(CC(C)C)nc4ccccc34)cc2)C[C@@H]1C(=O)N[O-] ZINC000040431100 563143748 /nfs/dbraw/zinc/14/37/48/563143748.db2.gz QNHYWOQVUXWWKX-YWEHKCAJSA-N -1 3 476.573 4.630 1 30 JJEFHM CN(C)CC(=O)Nc1cccc(-c2cc(-c3ccccc3[O-])nc(NC(=O)c3cccs3)c2C#N)c1 ZINC000053295097 563205637 /nfs/dbraw/zinc/20/56/37/563205637.db2.gz DPBXXZXVCPSJJB-UHFFFAOYSA-N -1 3 497.580 4.807 1 30 JJEFHM CCN(CC)S(=O)(=O)c1cc(C(=O)[N-]c2sc3c(c2C#N)CCC3)c(Cl)cc1Cl ZINC000013588560 562977580 /nfs/dbraw/zinc/97/75/80/562977580.db2.gz STQYYYYZFGYGKN-UHFFFAOYSA-N -1 3 472.419 4.698 1 30 JJEFHM O=C([O-])[C@@H]1CCCN(CCON=C(c2ccc(F)cc2Cl)c2ccc(F)cc2Cl)C1 ZINC000013800039 562993721 /nfs/dbraw/zinc/99/37/21/562993721.db2.gz LBLDPAGLAIMOTC-CYBMUJFWSA-N -1 3 457.304 4.837 1 30 JJEFHM C=C(C)[C@@H](CCC(C)(C)O)Cc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O ZINC000014711653 563006278 /nfs/dbraw/zinc/00/62/78/563006278.db2.gz XOPDZJVJVVORSL-WNSKOXEYSA-N -1 3 456.535 4.804 1 30 JJEFHM COC(=O)[C@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)NC(=O)CCCCCCC(=O)N[O-] ZINC000029124010 563094348 /nfs/dbraw/zinc/09/43/48/563094348.db2.gz KJRODMKCYYDVOU-VWLOTQADSA-N -1 3 476.573 4.553 1 30 JJEFHM O=C(N[O-])[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000035272303 563119700 /nfs/dbraw/zinc/11/97/00/563119700.db2.gz KCSPUIMTVAEJDR-AREMUKBSSA-N -1 3 458.558 4.624 1 30 JJEFHM O=C(N[O-])[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc1)NC2=O ZINC000040860873 563149996 /nfs/dbraw/zinc/14/99/96/563149996.db2.gz ULZGDYWMSFUARP-ZSOKXDGFSA-N -1 3 479.536 4.554 1 30 JJEFHM CCCCCCCCCCCC/C=C/C[C@@H](O)[C@H](CO)NCc1c([O-])c(C)ncc1CO ZINC000049877887 563204527 /nfs/dbraw/zinc/20/45/27/563204527.db2.gz DVXZNLNDQNAWRX-HGMGIVORSA-N -1 3 450.664 4.657 1 30 JJEFHM CN1CCN(c2cccc(-c3cc(-c4ccc(F)cc4[O-])nc(NC(=O)c4ccco4)c3C#N)c2)CC1 ZINC000053298588 563205738 /nfs/dbraw/zinc/20/57/38/563205738.db2.gz HKKZYFOWBDIXIQ-UHFFFAOYSA-N -1 3 497.530 4.729 1 30 JJEFHM CC(C)c1ccccc1SC1=C([O-])O[C@@](CCC(=O)N2CCNCC2)(c2ccccc2)CC1=O ZINC000027850880 563051897 /nfs/dbraw/zinc/05/18/97/563051897.db2.gz IMOXXXULIJPOOD-HHHXNRCGSA-N -1 3 480.630 4.726 1 30 JJEFHM CC(C)c1ccccc1SC1=C([O-])C[C@](CCC(=O)N2CCNCC2)(c2ccccc2)OC1=O ZINC000027850880 563051899 /nfs/dbraw/zinc/05/18/99/563051899.db2.gz IMOXXXULIJPOOD-HHHXNRCGSA-N -1 3 480.630 4.726 1 30 JJEFHM CCCCCCCCCCCCCC[C@H](CC(=O)N[O-])C(=O)N[C@H](C(=O)NC)C(C)(C)C ZINC000034801741 563115616 /nfs/dbraw/zinc/11/56/16/563115616.db2.gz VWVNHRHZTZJGIS-IFMALSPDSA-N -1 3 455.684 4.866 1 30 JJEFHM CCCCCCCOC(=O)CC[C@H](NC(=O)c1nccc(OC)c1[O-])C(=O)OCCCCCCC ZINC000043524312 563170297 /nfs/dbraw/zinc/17/02/97/563170297.db2.gz HMBFYEZHTBXLSC-FQEVSTJZSA-N -1 3 494.629 4.702 1 30 JJEFHM COc1cc2ncnc(NCc3ccc(Cl)c(F)c3)c2cc1OCCCCCCC(=O)N[O-] ZINC000045356765 563192521 /nfs/dbraw/zinc/19/25/21/563192521.db2.gz NEZCKIVFZVYNMQ-UHFFFAOYSA-N -1 3 476.936 4.878 1 30 JJEFHM CCCCCCCCC[C@@]1(c2cc(C)c(NC(=O)CN(CC)CC)c(C)c2)NC(=O)[N-]C1=O ZINC000049771161 563203455 /nfs/dbraw/zinc/20/34/55/563203455.db2.gz ISEKDYYJOGFFMZ-SANMLTNESA-N -1 3 458.647 4.759 1 30 JJEFHM CO[C@]12C=C3C(=O)c4c([O-])cc5c(c4O[C@]34[C@H](C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O)C(C)(C)[C@@H](C)O5 ZINC000095915103 291544428 /nfs/dbraw/zinc/54/44/28/291544428.db2.gz SUWIPAHXRGKUCP-RNNWTJEASA-N -1 3 494.584 4.583 1 30 biogenic,in-vitro JJEFHM CCOC(=O)c1ccc(/N=C2/S/C(=C/c3cc(Br)ccc3[O-])C(=O)N2C)cc1 ZINC000033293881 521462037 /nfs/dbraw/zinc/46/20/37/521462037.db2.gz VKROUOVGDWVKDL-SYFXMVHNSA-N -1 3 461.337 4.565 1 30 JJEFHM O=C(N[O-])[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000035272297 563119741 /nfs/dbraw/zinc/11/97/41/563119741.db2.gz KCSPUIMTVAEJDR-SANMLTNESA-N -1 3 458.558 4.624 1 30 JJEFHM O=C(CCCCCCNC(=O)c1cn(-c2ccc(Br)cc2)c2ccccc12)N[O-] ZINC000013490077 562969150 /nfs/dbraw/zinc/96/91/50/562969150.db2.gz XIQDMHJKXUDNDO-UHFFFAOYSA-N -1 3 458.356 4.579 1 30 JJEFHM Cc1cc(COc2cccc([C@@]3(C(=O)Nc4ccccc4)C[C@H]3C(=O)N[O-])c2)c2ccccc2n1 ZINC000029134922 563097994 /nfs/dbraw/zinc/09/79/94/563097994.db2.gz CXYDXYHMTVHGIL-CUBQBAPOSA-N -1 3 467.525 4.524 1 30 JJEFHM O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1)N[O-] ZINC000049110842 563202246 /nfs/dbraw/zinc/20/22/46/563202246.db2.gz KQEPMGXFJLJMIS-UHFFFAOYSA-N -1 3 475.471 4.738 1 30 JJEFHM CCCCCCCCC[C@]1(c2cc(C)c(NC(=O)CN(CC)CC)c(C)c2)NC(=O)[N-]C1=O ZINC000049771162 563203475 /nfs/dbraw/zinc/20/34/75/563203475.db2.gz ISEKDYYJOGFFMZ-AREMUKBSSA-N -1 3 458.647 4.759 1 30 JJEFHM Cc1c(C[S@@](=O)c2nc3cscc3[n-]2)nccc1OCC(F)(F)C(F)(F)C(F)(F)F ZINC000027519614 563044785 /nfs/dbraw/zinc/04/47/85/563044785.db2.gz CWKGGZFYHLURKH-PMERELPUSA-N -1 3 475.411 4.847 1 30 JJEFHM COc1cc2ncnc(N[C@@H](C)c3ccc(F)cc3)c2cc1OCCCCCCC(=O)N[O-] ZINC000045356565 563192455 /nfs/dbraw/zinc/19/24/55/563192455.db2.gz KHRPCRNETLJSDS-INIZCTEOSA-N -1 3 456.518 4.785 1 30 JJEFHM O=C(CCCCCNC(=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1)N[O-] ZINC000003818712 562929145 /nfs/dbraw/zinc/92/91/45/562929145.db2.gz RDNBSSIISDHNPJ-UHFFFAOYSA-N -1 3 450.417 4.701 1 30 JJEFHM C=C1CCC([C@@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)N([O-])C=O)CC1 ZINC000026743233 563034738 /nfs/dbraw/zinc/03/47/38/563034738.db2.gz GZISYEQJJGPWOA-HHHXNRCGSA-N -1 3 494.613 4.859 1 30 JJEFHM C=C1CCC([C@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)N([O-])C=O)CC1 ZINC000026743228 563034747 /nfs/dbraw/zinc/03/47/47/563034747.db2.gz GZISYEQJJGPWOA-MHZLTWQESA-N -1 3 494.613 4.859 1 30 JJEFHM CCOc1cc2ncnc(C#C[C@@](C)(Cc3ccccc3)N3CCC(C(=O)[O-])CC3)c2cc1OCC ZINC000028951238 563087070 /nfs/dbraw/zinc/08/70/70/563087070.db2.gz GRSVZOBWWBQUNG-LJAQVGFWSA-N -1 3 487.600 4.577 1 30 JJEFHM O=C(CCCCCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)N[O-] ZINC000040412746 563140950 /nfs/dbraw/zinc/14/09/50/563140950.db2.gz JLKJOXUOSGXKTK-SANMLTNESA-N -1 3 493.648 4.531 1 30 JJEFHM O=C(N[O-])[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCNc1cccc2ccccc21 ZINC000040584257 563146678 /nfs/dbraw/zinc/14/66/78/563146678.db2.gz GQMTVBMNJUQNQV-VWLOTQADSA-N -1 3 469.541 4.525 1 30 JJEFHM COc1cc(/C=C/C(=O)C(=Cc2ccc([O-])cc2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O ZINC000043617534 563170727 /nfs/dbraw/zinc/17/07/27/563170727.db2.gz PNCPVSYJULULSS-YDWXAUTNSA-N -1 3 472.493 4.769 1 30 JJEFHM N#Cc1ccc(-c2ccc(OC[C@@H](O)CN3CCCN(Cc4cccc([O-])c4Cl)CC3)cc2)cc1 ZINC000045189280 563175222 /nfs/dbraw/zinc/17/52/22/563175222.db2.gz MHSBGPPDPVSUPT-VWLOTQADSA-N -1 3 492.019 4.532 1 30 JJEFHM O=[N+]([O-])c1ccc(NC(=NCCOc2ccccc2)Nc2ccccc2Br)c([O-])c1 ZINC000045191499 563175960 /nfs/dbraw/zinc/17/59/60/563175960.db2.gz MLTCNBJFOMMUSH-UHFFFAOYSA-N -1 3 471.311 4.831 1 30 JJEFHM COc1ccc(C/N=C(\c2ccc(=O)n(Cc3ccc(OC)cc3)c2)c2ccc(OC)cc2[O-])cc1 ZINC000045254922 563182545 /nfs/dbraw/zinc/18/25/45/563182545.db2.gz YRHMJNJEFWASAA-QVIHXGFCSA-N -1 3 484.552 4.666 1 30 JJEFHM CO[C@]12C=C3C(=O)c4c([O-])cc5c(c4O[C@]34[C@H](C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O)C(C)(C)[C@H](C)O5 ZINC000095915104 291544436 /nfs/dbraw/zinc/54/44/36/291544436.db2.gz SUWIPAHXRGKUCP-XZUMMSJGSA-N -1 3 494.584 4.583 1 30 biogenic,in-vitro JJEFHM COc1c(C[S@](=O)c2nc3cscc3[n-]2)nccc1OCC(F)(F)C(F)(F)C(F)(F)F ZINC000002001511 562924266 /nfs/dbraw/zinc/92/42/66/562924266.db2.gz ZDHBYDSUAVXLFD-WJOKGBTCSA-N -1 3 491.410 4.548 1 30 JJEFHM COC(=O)CCCC(=O)N([O-])[C@H](C)c1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)cc2c1 ZINC000013738967 562986562 /nfs/dbraw/zinc/98/65/62/562986562.db2.gz VOBNSUPZKJYZOJ-OAHLLOKOSA-N -1 3 471.506 4.748 1 30 JJEFHM COC(=O)CCCC(=O)N([O-])[C@@H](C)c1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)cc2c1 ZINC000013738966 562986604 /nfs/dbraw/zinc/98/66/04/562986604.db2.gz VOBNSUPZKJYZOJ-HNNXBMFYSA-N -1 3 471.506 4.748 1 30 JJEFHM C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC1CCCCC1)CC(=O)N[O-])C(C)(C)C)c1ccccc1 ZINC000027649231 563048541 /nfs/dbraw/zinc/04/85/41/563048541.db2.gz NKFQHGPGJWLOIN-ZFJSRUIDSA-N -1 3 473.658 4.657 1 30 JJEFHM CCOc1cc2ncnc(C#C[C@](C)(Cc3ccccc3)N3CCC(C(=O)[O-])CC3)c2cc1OCC ZINC000028951240 563087075 /nfs/dbraw/zinc/08/70/75/563087075.db2.gz GRSVZOBWWBQUNG-GDLZYMKVSA-N -1 3 487.600 4.577 1 30 JJEFHM COC(=O)[C@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)NC(=O)CCCCCCCC(=O)N[O-] ZINC000029123950 563094360 /nfs/dbraw/zinc/09/43/60/563094360.db2.gz CKSGUYGGVBFTEX-SANMLTNESA-N -1 3 490.600 4.943 1 30 JJEFHM CCCCCCCCOc1c(Br)cc(C[NH2+]CCCP(=O)([O-])[O-])cc1OC ZINC000036178189 563123425 /nfs/dbraw/zinc/12/34/25/563123425.db2.gz WECRLAZSZWCWDE-UHFFFAOYSA-N -1 3 466.353 4.854 1 30 JJEFHM C=C(C)[C@H](O)Cc1c(OC)c(OC)cc2oc3cc(OC)c(CC=C(C)C)c(=O)c-3c([O-])c21 ZINC000014727654 560099758 /nfs/dbraw/zinc/09/97/58/560099758.db2.gz IUZNOAOULJFDJI-QGZVFWFLSA-N -1 3 454.519 4.666 1 30 endogenous,in-man JJEFHM C=C(C)[C@H](O)Cc1c(OC)c(OC)cc2oc3cc(OC)c(CC=C(C)C)c([O-])c3c(=O)c21 ZINC000014727654 560099760 /nfs/dbraw/zinc/09/97/60/560099760.db2.gz IUZNOAOULJFDJI-QGZVFWFLSA-N -1 3 454.519 4.666 1 30 endogenous,in-man JJEFHM C=C(C)[C@@H](CCC(C)(C)O)Cc1c([O-])cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O ZINC000013817030 562996615 /nfs/dbraw/zinc/99/66/15/562996615.db2.gz XMUPAAIHKAIUSU-NYHFZMIOSA-N -1 3 456.535 4.804 1 30 JJEFHM C=C(C)[C@H](CCC(C)(C)O)Cc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O ZINC000014711647 563006254 /nfs/dbraw/zinc/00/62/54/563006254.db2.gz XOPDZJVJVVORSL-CMJOXMDJSA-N -1 3 456.535 4.804 1 30 JJEFHM CC(C)=CC[C@H](OC(=O)COc1ccc2ccccc2c1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000028772165 563079279 /nfs/dbraw/zinc/07/92/79/563079279.db2.gz VEIVPBUPPBVIBG-DEOSSOPVSA-N -1 3 472.493 4.904 1 30 JJEFHM CC(C)=CC[C@H](OC(=O)COc1ccc2ccccc2c1)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000028772165 563079281 /nfs/dbraw/zinc/07/92/81/563079281.db2.gz VEIVPBUPPBVIBG-DEOSSOPVSA-N -1 3 472.493 4.904 1 30 JJEFHM CN(C)C(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)N[O-] ZINC000040430484 563143623 /nfs/dbraw/zinc/14/36/23/563143623.db2.gz JJTUZGDFMUDDFR-RNAHPLFWSA-N -1 3 495.579 4.623 1 30 JJEFHM O=C(N[O-])[C@H]1C[C@@]12C[C@H](c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc1)NC2=O ZINC000040860875 563150027 /nfs/dbraw/zinc/15/00/27/563150027.db2.gz ULZGDYWMSFUARP-YRKKDBSBSA-N -1 3 479.536 4.554 1 30 JJEFHM CN(CCC#N)C(=O)c1cccc([N-]c2nsnc2N[C@@H](c2ccco2)C(C)(C)C)c1O ZINC000040866577 563151235 /nfs/dbraw/zinc/15/12/35/563151235.db2.gz SCSNKXZAGMCAGA-SFHVURJKSA-N -1 3 454.556 4.765 1 30 JJEFHM CN(CCC#N)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccco2)C(C)(C)C)c1[O-] ZINC000040866577 563151236 /nfs/dbraw/zinc/15/12/36/563151236.db2.gz SCSNKXZAGMCAGA-SFHVURJKSA-N -1 3 454.556 4.765 1 30 JJEFHM C=C(C)[C@@H](CC=C(C)C)Cc1c([O-])cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O ZINC000006001626 562936006 /nfs/dbraw/zinc/93/60/06/562936006.db2.gz QKEDJCCCNZWOBS-TYFWRAIDSA-N -1 3 454.519 4.580 1 30 JJEFHM CCCCCC[C@H](C(=O)N[O-])c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1 ZINC000028460109 563064514 /nfs/dbraw/zinc/06/45/14/563064514.db2.gz BNBZNLVDUXYSIT-IBGZPJMESA-N -1 3 468.579 4.929 1 30 JJEFHM CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=N)NCCCC(=O)[O-])cc1 ZINC000029129233 563096732 /nfs/dbraw/zinc/09/67/32/563096732.db2.gz UBFOLAWIDLJDQK-UHFFFAOYSA-N -1 3 496.995 4.560 1 30 JJEFHM C=CC[C@](C)(C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1 ZINC000029227804 563098963 /nfs/dbraw/zinc/09/89/63/563098963.db2.gz YFRJNXOLSKBGTP-QEMZJVQQSA-N -1 3 499.696 4.551 1 30 JJEFHM O=C(N[O-])[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)NC2=O ZINC000040863705 563150699 /nfs/dbraw/zinc/15/06/99/563150699.db2.gz GXZZJHWSDNUEIM-ZCAZLTSLSA-N -1 3 497.526 4.693 1 30 JJEFHM CC(C)(C)c1ccc(CCCNC(=S)NCc2ccc([N-]S(C)(=O)=O)c(F)c2)cc1 ZINC000013672851 562982742 /nfs/dbraw/zinc/98/27/42/562982742.db2.gz BDRKMSYZBHZIKN-UHFFFAOYSA-N -1 3 451.633 4.503 1 30 JJEFHM C=CCCC[C@H]1[C@H](C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC ZINC000013780892 562992098 /nfs/dbraw/zinc/99/20/98/562992098.db2.gz YTYSAJVCFCWJDA-TVZXLZGTSA-N -1 3 472.626 4.669 1 30 JJEFHM CCCNC(=O)N([O-])[C@H](C)C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1 ZINC000028090560 563055605 /nfs/dbraw/zinc/05/56/05/563055605.db2.gz JXEOEDBENBQXNY-QGZVFWFLSA-N -1 3 452.942 4.752 1 30 JJEFHM Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)N[O-])CCCCC3)cc2)c2ccccc2n1 ZINC000028372137 563062357 /nfs/dbraw/zinc/06/23/57/563062357.db2.gz UXWAVVXCMUJGHD-UHFFFAOYSA-N -1 3 482.602 4.742 1 30 JJEFHM N=C(N)NC([O-])=Cn1c(-c2ccc(C(F)(F)F)cc2)ccc1-c1cc(Cl)ccc1Cl ZINC000029040039 563091246 /nfs/dbraw/zinc/09/12/46/563091246.db2.gz JTJUYVCKFOFKAR-UHFFFAOYSA-N -1 3 455.267 4.948 1 30 JJEFHM O=[S@@](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)ccn1)c1nc2cscc2[n-]1 ZINC000034800252 563115219 /nfs/dbraw/zinc/11/52/19/563115219.db2.gz HUZFPCXHCQXQNO-WJOKGBTCSA-N -1 3 493.401 4.877 1 30 JJEFHM O=[S@](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)ccn1)c1nc2cscc2[n-]1 ZINC000034800249 563115238 /nfs/dbraw/zinc/11/52/38/563115238.db2.gz HUZFPCXHCQXQNO-HKBQPEDESA-N -1 3 493.401 4.877 1 30 JJEFHM CSC(C)=NOC(=O)N(C)SN(C([O-])=NC(=O)c1c(F)cccc1F)c1ccc(F)cc1 ZINC000035324704 563120056 /nfs/dbraw/zinc/12/00/56/563120056.db2.gz QNIBDIMAAVRUGH-BHGWPJFGSA-N -1 3 486.497 4.788 1 30 JJEFHM CSC(C)=NOC(=O)N(C)SN(C(=O)[N-]C(=O)c1c(F)cccc1F)c1ccc(F)cc1 ZINC000035324704 563120057 /nfs/dbraw/zinc/12/00/57/563120057.db2.gz QNIBDIMAAVRUGH-BHGWPJFGSA-N -1 3 486.497 4.788 1 30 JJEFHM O=C(N[O-])[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCNc1cccc2ccccc21 ZINC000040584259 563146695 /nfs/dbraw/zinc/14/66/95/563146695.db2.gz GQMTVBMNJUQNQV-RUZDIDTESA-N -1 3 469.541 4.525 1 30 JJEFHM