smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(Oc3nc4c(c(=O)n(C)c(=O)n4C)n3C)c(OC)c2)ccc1[O-] ZINC000001101573 551608835 /nfs/dbraw/zinc/60/88/35/551608835.db2.gz DMZJJIBEKBJQTM-WCMJOSRZSA-N -1 3 581.589 3.551 40 30 KHEBHM N#Cc1cccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4c(F)cccc4Cl)c(=O)[n-]3)CC2)c1 ZINC000001355192 551647616 /nfs/dbraw/zinc/64/76/16/551647616.db2.gz ORQOGWJNMMQHAQ-UHFFFAOYSA-N -1 3 506.929 3.639 40 30 KHEBHM O=C1CS/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)[N-]1 ZINC000003168282 552298611 /nfs/dbraw/zinc/29/86/11/552298611.db2.gz LAPSWYAKWNTHCE-UFWORHAWSA-N -1 3 533.223 3.532 40 30 KHEBHM N#CCCN(CCC#N)S(=O)(=O)c1ccc(Nc2ccc([O-])c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000004830827 552488394 /nfs/dbraw/zinc/48/83/94/552488394.db2.gz HVKIUTXMROZORE-UHFFFAOYSA-N -1 3 500.536 3.729 40 30 KHEBHM COc1cc(C(=O)CC(CCC(=O)Nc2ccc(Cl)cc2Cl)N=Nc2nnc(C)n2N)ccc1[O-] ZINC000005889142 552511441 /nfs/dbraw/zinc/51/14/41/552511441.db2.gz LDSAQOQBACXQAQ-RWPZCVJISA-N -1 3 520.377 3.781 40 30 KHEBHM O=c1[n-][nH]c(=O)c2cccc(N=C3C(=O)N(c4ccc(Cl)cc4)C(=O)C(=O)C3c3nc4ccccc4o3)c12 ZINC000008655804 553108588 /nfs/dbraw/zinc/10/85/88/553108588.db2.gz HUQMAAHBZYHQEZ-ZLOUITSBSA-N -1 3 527.880 3.834 40 30 KHEBHM O=c1[n-][nH]c(=O)c2cccc(N=C3C(=O)N(c4ccc(Cl)cc4)C(=O)C(=O)C3c3nc4ccccc4o3)c12 ZINC000008655806 553108558 /nfs/dbraw/zinc/10/85/58/553108558.db2.gz HUQMAAHBZYHQEZ-MOBWZSERSA-N -1 3 527.880 3.834 40 30 KHEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000009672833 553293908 /nfs/dbraw/zinc/29/39/08/553293908.db2.gz PJNFQLOZNNQBOO-AHYKXKOGSA-N -1 3 522.392 3.730 40 30 KHEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000009672834 553293922 /nfs/dbraw/zinc/29/39/22/553293922.db2.gz PJNFQLOZNNQBOO-WOVYWWTOSA-N -1 3 522.392 3.730 40 30 KHEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000009672835 553293959 /nfs/dbraw/zinc/29/39/59/553293959.db2.gz PJNFQLOZNNQBOO-RDBACFOTSA-N -1 3 522.392 3.730 40 30 KHEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000009672836 553293891 /nfs/dbraw/zinc/29/38/91/553293891.db2.gz PJNFQLOZNNQBOO-XTDINYQCSA-N -1 3 522.392 3.730 40 30 KHEBHM C=CCn1c(SCCC(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)nnc1-c1ccc(Br)cc1 ZINC000009695109 553300276 /nfs/dbraw/zinc/30/02/76/553300276.db2.gz OQJXAGQQPHMHQW-UHFFFAOYSA-N -1 3 512.389 3.898 40 30 KHEBHM CCN(CC)S(=O)(=O)c1ccc(N=NCc2cc(Br)c([O-])c(OC)c2)c([N+](=O)[O-])c1 ZINC000012570107 553398036 /nfs/dbraw/zinc/39/80/36/553398036.db2.gz QCPLTBYTMNDTHU-RGVLZGJSSA-N -1 3 501.359 3.548 40 30 KHEBHM CCOC(=O)C(N=Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC)=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000012625453 553405035 /nfs/dbraw/zinc/40/50/35/553405035.db2.gz XDVCMEPFBYQOHR-XQNSMLJCSA-N -1 3 505.505 3.532 40 30 KHEBHM COc1cc([C@@H]2Cc3c4c(=O)n(-c5ccccc5)nc-4[n-]cc3C(=O)C2=CN(C)C)cc(OC)c1OC ZINC000013639734 553479068 /nfs/dbraw/zinc/47/90/68/553479068.db2.gz NSLAIRMLGRGPFE-IGCAKMCNSA-N -1 3 500.555 3.708 40 30 KHEBHM COc1ccc([N-]S(=O)(=O)c2ccc([N-][NH+]=Cc3ccc(N(C)C)c([N+](=O)[O-])c3)c([N+](=O)[O-])c2)cc1 ZINC000014360102 553513799 /nfs/dbraw/zinc/51/37/99/553513799.db2.gz MFKZSBLZRSSWLS-OEAKJJBVSA-N -1 3 514.520 3.824 40 30 KHEBHM [O-]c1ccc(I)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000014920563 553521313 /nfs/dbraw/zinc/52/13/13/553521313.db2.gz AYQVZZJPAHFWJG-HMAPJEAMSA-N -1 3 507.380 3.608 40 30 KHEBHM [O-]c1ccc(I)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000014920563 553521312 /nfs/dbraw/zinc/52/13/12/553521312.db2.gz AYQVZZJPAHFWJG-HMAPJEAMSA-N -1 3 507.380 3.608 40 30 KHEBHM COc1cc(C(=O)CC(CCC(=O)Nc2ccc(Cl)cc2Cl)N=Nc2nnc(C)n2N)ccc1[O-] ZINC000017194838 553590209 /nfs/dbraw/zinc/59/02/09/553590209.db2.gz LDSAQOQBACXQAQ-MBTHVWNTSA-N -1 3 520.377 3.781 40 30 KHEBHM CCOC(=O)c1sc(NC(=O)CSc2nnc(NN=Cc3ccc(OCC)cc3)[n-]2)c(C#N)c1C ZINC000020176188 553602150 /nfs/dbraw/zinc/60/21/50/553602150.db2.gz VDQBTACEJGAEIF-BHGWPJFGSA-N -1 3 513.605 3.799 40 30 KHEBHM CCOC(=O)c1sc(NC(=O)CSc2nnc([N-][NH+]=Cc3ccc(OCC)cc3)[n-]2)c(C#N)c1C ZINC000020176188 553602148 /nfs/dbraw/zinc/60/21/48/553602148.db2.gz VDQBTACEJGAEIF-BHGWPJFGSA-N -1 3 513.605 3.799 40 30 KHEBHM O=C1Nc2ccccc2C1=N[N-]c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(c2ccccc2)CC1 ZINC000059489830 554398747 /nfs/dbraw/zinc/39/87/47/554398747.db2.gz QNVUJDIDBKDFLS-UHFFFAOYSA-N -1 3 505.556 3.931 40 30 KHEBHM CC(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[O-])cc1 ZINC000082158278 553673799 /nfs/dbraw/zinc/67/37/99/553673799.db2.gz WLACYMKJIFQEMV-UHFFFAOYSA-N -1 3 537.257 3.901 40 30 KHEBHM N#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[O-])cc1 ZINC000082158279 553673890 /nfs/dbraw/zinc/67/38/90/553673890.db2.gz JAALGXQNNUUENT-UHFFFAOYSA-N -1 3 505.215 3.814 40 30 KHEBHM O=C(C[C@@H]1SC(N=Nc2csc(=O)[n-]2)N(Cc2ccco2)C1=O)Nc1ccc(Br)cc1 ZINC000097981108 553992001 /nfs/dbraw/zinc/99/20/01/553992001.db2.gz QPSTTZZDQYBWST-BJTZIBPKSA-N -1 3 522.406 3.641 40 30 KHEBHM O=C(C[C@H]1SC(N=Nc2csc(=O)[n-]2)N(Cc2ccco2)C1=O)Nc1ccc(Br)cc1 ZINC000097981109 553991951 /nfs/dbraw/zinc/99/19/51/553991951.db2.gz QPSTTZZDQYBWST-VAYDFKCMSA-N -1 3 522.406 3.641 40 30 KHEBHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OCC#N)c(=O)n2[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000098045903 554134467 /nfs/dbraw/zinc/13/44/67/554134467.db2.gz WTKHGIZUVQRZAR-ZRELAVNMSA-N -1 3 618.893 3.831 40 30 KHEBHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OCC#N)c(=O)n2[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000098045904 554134414 /nfs/dbraw/zinc/13/44/14/554134414.db2.gz WTKHGIZUVQRZAR-AFHVAHMMSA-N -1 3 618.893 3.831 40 30 KHEBHM CN1c2ccccc2C(=N[N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(c3ccccc3)CC2)C1=O ZINC000100260655 554265564 /nfs/dbraw/zinc/26/55/64/554265564.db2.gz HDDBLQUZCYHUGJ-FVDSYPCUSA-N -1 3 519.583 3.956 40 30 KHEBHM [O-]c1cc(O)c(CN=Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1Br ZINC000100553254 554415367 /nfs/dbraw/zinc/41/53/67/554415367.db2.gz SXOICINTZYBZMJ-FOKLQQMPSA-N -1 3 520.775 3.725 40 30 KHEBHM CCOC(=O)C(N=Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC)=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000100844868 554490836 /nfs/dbraw/zinc/49/08/36/554490836.db2.gz XDVCMEPFBYQOHR-KQWNVCNZSA-N -1 3 505.505 3.532 40 30 KHEBHM O=C(C[C@@H]1SC(N=Nc2csc(=O)[n-]2)N(Cc2ccco2)C1=O)Nc1ccc(Br)cc1 ZINC000101025367 554563594 /nfs/dbraw/zinc/56/35/94/554563594.db2.gz QPSTTZZDQYBWST-XFJHAZTOSA-N -1 3 522.406 3.641 40 30 KHEBHM O=C(C[C@H]1SC(N=Nc2csc(=O)[n-]2)N(Cc2ccco2)C1=O)Nc1ccc(Br)cc1 ZINC000101025370 554563584 /nfs/dbraw/zinc/56/35/84/554563584.db2.gz QPSTTZZDQYBWST-OWBBVQPASA-N -1 3 522.406 3.641 40 30 KHEBHM COc1ccc([N-]S(=O)(=O)c2ccc(OC)c(N=NC(C(C)=O)C(=O)Nc3ccc(OC)cc3)c2)cc1 ZINC000101579129 554799589 /nfs/dbraw/zinc/79/95/89/554799589.db2.gz NOQQSUQINFZGPU-ZZIIXHQDSA-N -1 3 526.571 3.509 40 30 KHEBHM COc1cc([C@H]2Cc3c4c(=O)n(-c5ccccc5)nc-4[n-]cc3C(=O)C2=CN(C)C)cc(OC)c1OC ZINC000101992964 554864139 /nfs/dbraw/zinc/86/41/39/554864139.db2.gz NSLAIRMLGRGPFE-AFDUHFSSSA-N -1 3 500.555 3.708 40 30 KHEBHM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=NN)c2cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc2-3)cc1 ZINC000102415287 1066884801 /nfs/dbraw/zinc/88/48/01/1066884801.db2.gz PLUQSOILEJFMHR-UHFFFAOYSA-N -1 3 564.645 3.997 40 30 KHEBHM COc1cc(/C=N/NC(=S)N=P(N2CCOCC2)(N2CCOCC2)C(C)(C)C)cc(Br)c1[O-] ZINC000102934687 555161741 /nfs/dbraw/zinc/16/17/41/555161741.db2.gz AERFSXATPBTPNE-HZHRSRAPSA-N -1 3 562.471 3.866 40 30 KHEBHM COc1ccc([N-]S(=O)(=O)c2cc(N=NC(C(C)=O)C(=O)Nc3ccc(C)cc3)ccc2OC)cc1 ZINC000102949409 555172440 /nfs/dbraw/zinc/17/24/40/555172440.db2.gz NRLMCTVSOAREPK-ZZIIXHQDSA-N -1 3 510.572 3.809 40 30 KHEBHM COc1cc(/C=c2/s/c(=C(/C#N)C(=O)C(C)(C)C)n(-c3ccc(F)cc3)c2=O)cc(Br)c1[O-] ZINC000102963754 555179563 /nfs/dbraw/zinc/17/95/63/555179563.db2.gz ZAMQFAKSSYLPKM-UTADKWFFSA-N -1 3 531.403 3.633 40 30 KHEBHM O=C1C(=N[N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c2ccccc2N1Cc1ccccc1Cl ZINC000102980988 555187934 /nfs/dbraw/zinc/18/79/34/555187934.db2.gz DQNFHZAMDYXCCD-ZZIIXHQDSA-N -1 3 556.000 3.632 40 30 KHEBHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1[N-][NH+]=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000102983490 555189207 /nfs/dbraw/zinc/18/92/07/555189207.db2.gz AQJOBROMSWFKKB-LFVJCYFKSA-N -1 3 526.531 3.586 40 30 KHEBHM COc1ccc([N-]S(=O)(=O)c2ccc(NN=C3CCS(=O)(=O)c4ccc(F)cc43)c([N+](=O)[O-])c2)cc1 ZINC000102985476 555190529 /nfs/dbraw/zinc/19/05/29/555190529.db2.gz XANQJQKPRQLYIN-CLCOLTQESA-N -1 3 534.547 3.537 40 30 KHEBHM COc1ccc([N-]S(=O)(=O)c2ccc(N=NC3CCS(=O)(=O)c4ccc(F)cc43)c([N+](=O)[O-])c2)cc1 ZINC000102985476 555190527 /nfs/dbraw/zinc/19/05/27/555190527.db2.gz XANQJQKPRQLYIN-CLCOLTQESA-N -1 3 534.547 3.537 40 30 KHEBHM COc1ccc([N-]S(=O)(=O)c2ccc(NN=C3CCS(=O)(=O)c4ccc(F)cc43)c([N+](=O)[O-])c2)cc1 ZINC000102985479 555190481 /nfs/dbraw/zinc/19/04/81/555190481.db2.gz XANQJQKPRQLYIN-LYBHJNIJSA-N -1 3 534.547 3.537 40 30 KHEBHM COc1ccc([N-]S(=O)(=O)c2ccc(N=NC3CCS(=O)(=O)c4ccc(F)cc43)c([N+](=O)[O-])c2)cc1 ZINC000102985479 555190480 /nfs/dbraw/zinc/19/04/80/555190480.db2.gz XANQJQKPRQLYIN-LYBHJNIJSA-N -1 3 534.547 3.537 40 30 KHEBHM NC(=O)C(N=Nc1ccccc1I)=N[N-]c1ccccc1I ZINC000104226442 571377391 /nfs/dbraw/zinc/37/73/91/571377391.db2.gz YMPYEIAUXDPIJS-WQNZTSTFSA-N -1 3 519.084 3.890 40 30 KHEBHM NC(=O)C(N=Nc1ccccc1I)=N[N-]c1ccccc1I ZINC000104226448 571377374 /nfs/dbraw/zinc/37/73/74/571377374.db2.gz YMPYEIAUXDPIJS-PYKWNVJZSA-N -1 3 519.084 3.890 40 30 KHEBHM NC(=O)C(N=Nc1ccccc1I)=N[N-]c1ccccc1I ZINC000104226451 571377388 /nfs/dbraw/zinc/37/73/88/571377388.db2.gz YMPYEIAUXDPIJS-UCUGPLMPSA-N -1 3 519.084 3.890 40 30 KHEBHM NC(=O)C(N=Nc1ccccc1I)=N[N-]c1ccccc1I ZINC000104226457 571377385 /nfs/dbraw/zinc/37/73/85/571377385.db2.gz YMPYEIAUXDPIJS-ZSTRDAJGSA-N -1 3 519.084 3.890 40 30 KHEBHM O=c1[n-][nH]c(=O)c2cccc(N=C3C(=O)N(c4ccc(Cl)cc4)C(=O)C(=O)C3c3nc4ccccc4o3)c12 ZINC000104277626 571378323 /nfs/dbraw/zinc/37/83/23/571378323.db2.gz HUQMAAHBZYHQEZ-GIYSYNJISA-N -1 3 527.880 3.834 40 30 KHEBHM CCOC(=O)c1sc(NC(=O)CSc2nnc([N-][NH+]=Cc3ccc(O)c(OCC)c3)[n-]2)c(C#N)c1C ZINC000104811468 571386408 /nfs/dbraw/zinc/38/64/08/571386408.db2.gz SVQOYCSLXMKMEV-YSURURNPSA-N -1 3 529.604 3.504 40 30 KHEBHM CCOC(=O)c1sc(NC(=O)CSc2nnc(NN=Cc3ccc(O)c(OCC)c3)[n-]2)c(C#N)c1C ZINC000104811468 571386406 /nfs/dbraw/zinc/38/64/06/571386406.db2.gz SVQOYCSLXMKMEV-YSURURNPSA-N -1 3 529.604 3.504 40 30 KHEBHM O=C(C=Cc1ccccc1)C(c1nc2nnc([N-]C(=O)Nc3ccc(Cl)cc3)n2[nH]c1=O)c1nc2nnc(NC(=O)Nc3ccc(Cl)cc3)n2[nH]c1=O ZINC000150409685 571481948 /nfs/dbraw/zinc/48/19/48/571481948.db2.gz PRIGAZCYRLEADK-UUASQNMZSA-N -1 3 753.527 3.948 40 30 KHEBHM O=C(C=Cc1ccccc1)C(c1nc2nnc([N-]C(=O)Nc3ccc(Cl)cc3)n2[nH]c1=O)c1nc2nnc(NC(=O)Nc3ccc(Cl)cc3)n2[nH]c1=O ZINC000150409688 571481812 /nfs/dbraw/zinc/48/18/12/571481812.db2.gz PRIGAZCYRLEADK-GIDUJCDVSA-N -1 3 753.527 3.948 40 30 KHEBHM C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000222709737 571387532 /nfs/dbraw/zinc/38/75/32/571387532.db2.gz UXENEEVTKIMCQY-HXUWFJFHSA-N -1 3 525.602 3.725 40 30 KHEBHM C=CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000222709806 571387483 /nfs/dbraw/zinc/38/74/83/571387483.db2.gz UXENEEVTKIMCQY-FQEVSTJZSA-N -1 3 525.602 3.725 40 30 KHEBHM C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000222864254 571407131 /nfs/dbraw/zinc/40/71/31/571407131.db2.gz CLBUPIVSYQYLLB-LJQANCHMSA-N -1 3 543.592 3.864 40 30 KHEBHM C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000222864311 571407303 /nfs/dbraw/zinc/40/73/03/571407303.db2.gz CLBUPIVSYQYLLB-IBGZPJMESA-N -1 3 543.592 3.864 40 30 KHEBHM C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000222939888 571415185 /nfs/dbraw/zinc/41/51/85/571415185.db2.gz UPAFNPWZHRWNPY-HXUWFJFHSA-N -1 3 555.628 3.733 40 30 KHEBHM C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000222939948 571415164 /nfs/dbraw/zinc/41/51/64/571415164.db2.gz UPAFNPWZHRWNPY-FQEVSTJZSA-N -1 3 555.628 3.733 40 30 KHEBHM C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1cc(Br)ccc1[O-] ZINC000408543800 572213656 /nfs/dbraw/zinc/21/36/56/572213656.db2.gz QTERFGWJWKJKLL-UHFFFAOYSA-N -1 3 529.420 3.520 40 30 KHEBHM C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1)S(C)(=O)=O ZINC000408544587 572215937 /nfs/dbraw/zinc/21/59/37/572215937.db2.gz HWVACZYWDOYSOS-UHFFFAOYSA-N -1 3 503.577 3.831 40 30 KHEBHM Cn1c2ccccc2[nH]c1=NN=Cc1cc(I)c([O-])c(I)c1 ZINC000408648132 572300931 /nfs/dbraw/zinc/30/09/31/572300931.db2.gz CHXUUPYYIMVFCQ-QGMBQPNBSA-N -1 3 518.096 3.934 40 30 KHEBHM CN(C)c1nc(NCc2ccccc2)nc(NN=Cc2cc(Br)cc(Br)c2[O-])n1 ZINC000408718050 1066555806 /nfs/dbraw/zinc/55/58/06/1066555806.db2.gz FOIOSKZJCBMQAF-FOKLQQMPSA-N -1 3 521.217 3.648 40 30 KHEBHM [O-]c1c(I)cc(C=NN=c2[nH]c3ccccc3[nH]2)cc1I ZINC000408727712 1066562222 /nfs/dbraw/zinc/56/22/22/1066562222.db2.gz XDFSAFVFIAYXKW-REZTVBANSA-N -1 3 504.069 3.924 40 30 KHEBHM C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Cl)c([O-])c(OC)c4)c(=O)n32)cc1 ZINC000408851886 1066221509 /nfs/dbraw/zinc/22/15/09/1066221509.db2.gz BCYIMKFAWUKMRT-CVGPFBNFSA-N -1 3 541.025 3.731 40 30 KHEBHM C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Cl)c([O-])c(OC)c4)c(=O)n32)cc1 ZINC000408851888 1066221537 /nfs/dbraw/zinc/22/15/37/1066221537.db2.gz BCYIMKFAWUKMRT-LJJBLSSYSA-N -1 3 541.025 3.731 40 30 KHEBHM CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(I)c([O-])c(OC)c2)C1=O ZINC000409051818 1066697427 /nfs/dbraw/zinc/69/74/27/1066697427.db2.gz CXWSKFPVWWXHIV-WJDWOHSUSA-N -1 3 551.358 3.867 40 30 KHEBHM CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(I)c([O-])c(OCC)c2)S1 ZINC000409078717 1066709715 /nfs/dbraw/zinc/70/97/15/1066709715.db2.gz JEGARARKIUJISV-UVTDQMKNSA-N -1 3 531.368 3.743 40 30 KHEBHM COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc(Br)c1[O-] ZINC000409173316 1066754215 /nfs/dbraw/zinc/75/42/15/1066754215.db2.gz OVKXSMBXQLHTPT-NVHABHRXSA-N -1 3 532.416 3.870 40 30 KHEBHM C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)cc1)S(C)(=O)=O ZINC000409411209 1066834484 /nfs/dbraw/zinc/83/44/84/1066834484.db2.gz UUOPIXPAOHOIDM-UHFFFAOYSA-N -1 3 515.613 3.700 40 30 KHEBHM COc1ccc([C@@H]2c3c(nc(N)[n-]c3=O)NC3=C2C(=O)[C@@]2(Oc4c(c(OC)cc(OC)c4Cl)C2=O)[C@H](C)C3)cc1 ZINC001547138573 1066874663 /nfs/dbraw/zinc/87/46/63/1066874663.db2.gz CSTCSZZPRQKMKB-IDLIGQKASA-N -1 3 564.982 3.878 40 30 KHEBHM COc1ccc([C@H]2c3c(nc(N)[n-]c3=O)NC3=C2C(=O)[C@@]2(Oc4c(c(OC)cc(OC)c4Cl)C2=O)[C@H](C)C3)cc1 ZINC001547138575 1066874513 /nfs/dbraw/zinc/87/45/13/1066874513.db2.gz CSTCSZZPRQKMKB-OYEXJEOGSA-N -1 3 564.982 3.878 40 30 KHEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@@H]2c1ccc(O)c(OC)c1 ZINC001547138898 1066874679 /nfs/dbraw/zinc/87/46/79/1066874679.db2.gz HRYIDRVXARJKOS-GAQROLNNSA-N -1 3 580.981 3.584 40 30 KHEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@H]2c1ccc(O)c(OC)c1 ZINC001547138899 1066874596 /nfs/dbraw/zinc/87/45/96/1066874596.db2.gz HRYIDRVXARJKOS-MPWIDKEBSA-N -1 3 580.981 3.584 40 30 KHEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@@H]2c1ccc(OC)c(O)c1 ZINC001547138965 1066875328 /nfs/dbraw/zinc/87/53/28/1066875328.db2.gz IQGWCURMNDKNPF-GAQROLNNSA-N -1 3 580.981 3.584 40 30 KHEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@H]2c1ccc(OC)c(O)c1 ZINC001547138966 1066875237 /nfs/dbraw/zinc/87/52/37/1066875237.db2.gz IQGWCURMNDKNPF-MPWIDKEBSA-N -1 3 580.981 3.584 40 30 KHEBHM COC(=O)c1ccc([C@@H]2c3c(nc(N)[n-]c3=O)NC3=C2C(=O)[C@@]2(Oc4c(c(OC)cc(OC)c4Cl)C2=O)[C@H](C)C3)cc1 ZINC001547139037 1066875271 /nfs/dbraw/zinc/87/52/71/1066875271.db2.gz ZGWNJKVXWUJOGQ-OTXITUIHSA-N -1 3 592.992 3.656 40 30 KHEBHM COC(=O)c1ccc([C@H]2c3c(nc(N)[n-]c3=O)NC3=C2C(=O)[C@@]2(Oc4c(c(OC)cc(OC)c4Cl)C2=O)[C@H](C)C3)cc1 ZINC001547139039 1066875205 /nfs/dbraw/zinc/87/52/05/1066875205.db2.gz ZGWNJKVXWUJOGQ-ZUIFZQIVSA-N -1 3 592.992 3.656 40 30 KHEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@@H]2c1ccccc1 ZINC001547139105 1066875312 /nfs/dbraw/zinc/87/53/12/1066875312.db2.gz JUPJGAYFTCPYGN-NQWLWARPSA-N -1 3 534.956 3.870 40 30 KHEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@H]2c1ccccc1 ZINC001547139106 1066875193 /nfs/dbraw/zinc/87/51/93/1066875193.db2.gz JUPJGAYFTCPYGN-ZHJPETKGSA-N -1 3 534.956 3.870 40 30 KHEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@@H]2c1cc(OC)c(OC)c(OC)c1 ZINC001547139166 1066875255 /nfs/dbraw/zinc/87/52/55/1066875255.db2.gz KTPSPTKKGQHMFE-RVTQWTDJSA-N -1 3 625.034 3.895 40 30 KHEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@H]2c1cc(OC)c(OC)c(OC)c1 ZINC001547139170 1066875365 /nfs/dbraw/zinc/87/53/65/1066875365.db2.gz KTPSPTKKGQHMFE-ZVUBDQBNSA-N -1 3 625.034 3.895 40 30 KHEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@@H]2c1cc(OC)c(O)c(OC)c1 ZINC001547139196 1066875291 /nfs/dbraw/zinc/87/52/91/1066875291.db2.gz LTKYPCVOPXUGMQ-VGFRKDMCSA-N -1 3 611.007 3.592 40 30 KHEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@H]2c1cc(OC)c(O)c(OC)c1 ZINC001547139198 1066875176 /nfs/dbraw/zinc/87/51/76/1066875176.db2.gz LTKYPCVOPXUGMQ-YLUJPBCVSA-N -1 3 611.007 3.592 40 30 KHEBHM COc1cc([C@H]2c3c(nc(N)[n-]c3=O)NC3=C2C(=O)[C@@]2(Oc4c(c(OC)cc(OC)c4Cl)C2=O)[C@H](C)C3)cc2c1OCO2 ZINC001547139535 1066875868 /nfs/dbraw/zinc/87/58/68/1066875868.db2.gz SKIBSYLPBROFMZ-VGFRKDMCSA-N -1 3 608.991 3.607 40 30 KHEBHM COc1cc([C@@H]2c3c(nc(N)[n-]c3=O)NC3=C2C(=O)[C@@]2(Oc4c(c(OC)cc(OC)c4Cl)C2=O)[C@H](C)C3)cc2c1OCO2 ZINC001547139536 1066875944 /nfs/dbraw/zinc/87/59/44/1066875944.db2.gz SKIBSYLPBROFMZ-YLUJPBCVSA-N -1 3 608.991 3.607 40 30 KHEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@H]2c1ccc(O)cc1 ZINC001547139669 1066875879 /nfs/dbraw/zinc/87/58/79/1066875879.db2.gz XMGBKLQNIDTMQI-KLPBISISSA-N -1 3 550.955 3.575 40 30 KHEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@@H]2c1ccc(O)cc1 ZINC001547139670 1066875906 /nfs/dbraw/zinc/87/59/06/1066875906.db2.gz XMGBKLQNIDTMQI-QVBQWYRXSA-N -1 3 550.955 3.575 40 30 KHEBHM