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@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C ZINC000084603288 290694690 /nfs/dbraw/zinc/69/46/90/290694690.db2.gz GUERPVMWCQXYEU-IHEPTZRRSA-N 0 0 444.656 4.820 10 30 biogenic,in-vitro IJEERN C=CCC1(CC=C)C(=O)N(C(=O)OC(C)(C)C)CC12CCN(C(=O)OC(C)(C)C)CC2 ZINC000091368966 518690995 /nfs/dbraw/zinc/69/09/95/518690995.db2.gz JXVRLBYHNMWBRB-UHFFFAOYSA-N 0 0 434.577 4.920 10 30 IJEERN CCCCCCCCOc1ccc(/C=C2/SC(=S)N(N3CCOCC3)C2=O)cc1 ZINC000102623540 557359952 /nfs/dbraw/zinc/35/99/52/557359952.db2.gz AAXXZXSWBULPDG-LVZFUZTISA-N 0 0 434.627 4.874 10 30 IJEERN C=CCN(CC=C)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1ccc(C)s1 ZINC000014988746 557835620 /nfs/dbraw/zinc/83/56/20/557835620.db2.gz MZVMQWCEVPEMRN-UHFFFAOYSA-N 0 0 441.578 4.879 10 30 IJEERN N#Cc1cccc([C@H](c2nnnn2C2CCCC2)N2CCC(Cc3ccccc3)CC2)c1 ZINC000004968306 562943727 /nfs/dbraw/zinc/94/37/27/562943727.db2.gz BBXLVVXSPQHWIP-RUZDIDTESA-N 0 0 426.568 4.704 10 30 IJEERN COc1ccc(C2=CSC3=C(C(=O)c4ccc(OC)c(OC)c4OC)CCN23)cc1 ZINC000003293555 569444534 /nfs/dbraw/zinc/44/45/34/569444534.db2.gz ATVBEUVSBMRNRE-UHFFFAOYSA-N 0 0 425.506 4.566 10 30 IJEERN CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-] ZINC000097943292 717142108 /nfs/dbraw/zinc/14/21/08/717142108.db2.gz UTSXERRKRAEDOV-UHFFFAOYSA-O 0 0 435.695 4.548 10 30 IJEERN C/C(=N\NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(C2CCCCC2)cc1 ZINC000012569871 518463558 /nfs/dbraw/zinc/46/35/58/518463558.db2.gz SMAWKJTVSBCGDY-HYARGMPZSA-N 0 0 435.933 4.998 10 30 IJEERN C=CCNc1ncnc2sc(C(=O)NCc3csc(Cc4ccccc4)n3)c(C)c21 ZINC000012218050 518965708 /nfs/dbraw/zinc/96/57/08/518965708.db2.gz XJYYFNQNWXXAPH-UHFFFAOYSA-N 0 0 435.578 4.575 10 30 IJEERN CC[C@@H](C)c1ccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NCc2ccncc2)cc1 ZINC000035481066 522426523 /nfs/dbraw/zinc/42/65/23/522426523.db2.gz YKYREVNGHXPLRK-GOSISDBHSA-N 0 0 443.551 4.952 10 30 IJEERN O=[N+]([O-])c1ccc(NN=Cc2ccccc2I)c(C(F)(F)F)c1 ZINC000013302081 527359518 /nfs/dbraw/zinc/35/95/18/527359518.db2.gz KMPVMWCMUXNJRN-UFWORHAWSA-N 0 0 435.143 4.664 10 30 IJEERN COc1ccc(Cc2nc(CSc3nc(C(C)(OC)OC)ccc3C#N)cs2)cc1 ZINC000023433400 557356036 /nfs/dbraw/zinc/35/60/36/557356036.db2.gz DEHGHDDCUFTKRV-UHFFFAOYSA-N 0 0 441.578 4.767 10 30 IJEERN N#Cc1ccccc1CN1CCCN(c2cccc(NC(=O)c3cccc(F)c3)c2)C1=O ZINC000034735403 568737600 /nfs/dbraw/zinc/73/76/00/568737600.db2.gz LPDIWSPZAMONTP-UHFFFAOYSA-N 0 0 428.467 4.782 10 30 IJEERN C#CCN(Cc1ccco1)C(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 ZINC000014973972 518262919 /nfs/dbraw/zinc/26/29/19/518262919.db2.gz BOVMICYDBOZMBZ-NDEPHWFRSA-N 0 0 440.543 4.580 10 30 IJEERN C/C(=N/OC1=C/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O)c1ccccc1 ZINC000100999612 518454683 /nfs/dbraw/zinc/45/46/83/518454683.db2.gz PBYHZTBIBPTECE-RQYJBVMLSA-N 0 0 444.512 4.694 10 30 IJEERN CC(C)(C)OC(=O)n1cc2c3c1cccc3[C@H]1C[C@@H](C=O)CN(C(=O)OC(C)(C)C)[C@@H]1C2 ZINC000035636594 518863197 /nfs/dbraw/zinc/86/31/97/518863197.db2.gz MQBMZVLATMHSLX-XFQXTVEOSA-N 0 0 440.540 4.889 10 30 in-vitro IJEERN CCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000059123589 520001319 /nfs/dbraw/zinc/00/13/19/520001319.db2.gz OKXWJISJKQKUTN-OAQYLSRUSA-N 0 0 439.574 4.938 10 30 in-vitro IJEERN CCCCCCCCCCCCCCCCO[C@@H](CO)CO[P@@](=O)([O-])OCC[NH3+] ZINC000100035293 520002204 /nfs/dbraw/zinc/00/22/04/520002204.db2.gz XYZNTWVTPSSYFU-NRFANRHFSA-N 0 0 439.574 4.938 10 30 IJEERN CCOc1ccc(N=C2NC(=O)SC2=C2C(=O)Nc3ccc(Br)cc32)cc1 ZINC000045315917 520859635 /nfs/dbraw/zinc/85/96/35/520859635.db2.gz SPOBZJNHNZBXCH-NXVVXOECSA-N 0 0 444.310 4.902 10 30 IJEERN Cc1ccccc1CN=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000012562583 525040403 /nfs/dbraw/zinc/04/04/03/525040403.db2.gz SVDDTDMEZTVFOU-LPYMAVHISA-N 0 0 444.900 4.803 10 30 IJEERN C(=N/N=C(\c1ccccc1)C12CN3CN(CN(C3)C1)C2)\c1c2ccccc2cc2ccccc21 ZINC000019333544 556737920 /nfs/dbraw/zinc/73/79/20/556737920.db2.gz USWKMSNBPRAUGR-WUIBPDFCSA-N 0 0 445.570 4.622 10 30 IJEERN COCOC(C)(C)C#C[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C ZINC000026522220 568737249 /nfs/dbraw/zinc/73/72/49/568737249.db2.gz KZCGXVQSDRGSNX-YCMMAQKCSA-N 0 0 442.596 4.828 10 30 IJEERN C/C(=N/OCC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1)c1ccc2c(c1)OCO2 ZINC000059857679 518455510 /nfs/dbraw/zinc/45/55/10/518455510.db2.gz CQSYCYPDAGFBAR-ONUIUJJFSA-N 0 0 437.492 4.630 10 30 IJEERN Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3[C@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1 ZINC000071973931 525515989 /nfs/dbraw/zinc/51/59/89/525515989.db2.gz NQNGZVUKAFQWRI-IXCRKKBSSA-N 0 0 438.593 4.891 10 30 IJEERN C[C@H](CCC[C@H](C)C=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000008217100 574412795 /nfs/dbraw/zinc/41/27/95/574412795.db2.gz USFJGINJGUIFSY-SFQJQOGLSA-N 0 0 434.661 4.589 10 30 endogenous,in-man IJEERN Cc1cc2ccccn2c1C(=O)c1ccc(N=NC(C)c2ccc(O)cc2)c([N+](=O)[O-])c1 ZINC000012599982 518464749 /nfs/dbraw/zinc/46/47/49/518464749.db2.gz RAFROQNJKOPASJ-PCLIKHOPSA-N 0 0 428.448 4.929 10 30 IJEERN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OC)c(OC)c2)C1=O ZINC000001413113 520533967 /nfs/dbraw/zinc/53/39/67/520533967.db2.gz VNADGGPUSZWSJD-CPNJWEJPSA-N 0 0 425.506 4.556 10 30 IJEERN CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(C)C2=O)c(OCC)c1 ZINC000100232566 520849995 /nfs/dbraw/zinc/84/99/95/520849995.db2.gz OTVHFNMNVZWDBK-PGBYLALNSA-N 0 0 440.521 4.504 10 30 IJEERN O=[N+]([O-])c1ccc(Cl)c(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1 ZINC000100037826 527354321 /nfs/dbraw/zinc/35/43/21/527354321.db2.gz JAZWJQBBRVVVCQ-OEAKJJBVSA-N 0 0 441.896 4.750 10 30 IJEERN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccccc1)C(=O)NCc1ccccc1 ZINC000033645268 568866826 /nfs/dbraw/zinc/86/68/26/568866826.db2.gz SHFAMRXKHVYHIZ-UHFFFAOYSA-N 0 0 431.536 4.515 10 30 IJEERN C[C@@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000008217105 574412792 /nfs/dbraw/zinc/41/27/92/574412792.db2.gz USFJGINJGUIFSY-IUFSEJPUSA-N 0 0 434.661 4.589 10 30 endogenous,in-man IJEERN CC(CCc1ccc2c(c1)OCO2)N=Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000012311566 518473673 /nfs/dbraw/zinc/47/36/73/518473673.db2.gz DFWLQYFNWZMXTH-LSHDLFTRSA-N 0 0 440.334 4.671 10 30 IJEERN CCCOc1ccc(CN=Nc2cc(-n3nc(C)cc3C)nc(-c3ccccc3)n2)c(O)c1 ZINC000020595449 520324047 /nfs/dbraw/zinc/32/40/47/520324047.db2.gz UQFHKTGFTNELIC-WGOQTCKBSA-N 0 0 442.523 4.887 10 30 IJEERN CCOc1ccc(/C=C2\S/C(=N/c3ccccc3)N(CCOC)C2=O)c(OCC)c1 ZINC000038212371 520850459 /nfs/dbraw/zinc/85/04/59/520850459.db2.gz QSSALCBNGKPIME-BRBBDLJVSA-N 0 0 426.538 4.734 10 30 IJEERN C#CCOc1ccc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)cc1OCC ZINC000016688872 518321079 /nfs/dbraw/zinc/32/10/79/518321079.db2.gz YDMUUVCCSNWIPJ-UNOMPAQXSA-N 0 0 428.410 4.922 10 30 IJEERN O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2c3ccccc3c(Cl)c3ccccc23)c1 ZINC000012498763 527392354 /nfs/dbraw/zinc/39/23/54/527392354.db2.gz JVSSXPBSQGWKQM-YDZHTSKRSA-N 0 0 439.880 4.867 10 30 IJEERN O=[N+]([O-])c1ccccc1/C=N/n1c(-c2ccc(Cl)cc2)cs/c1=N\C[C@@H]1CCCO1 ZINC000014360129 527397487 /nfs/dbraw/zinc/39/74/87/527397487.db2.gz BUMIZKLJLZLOTN-DLXBZCEBSA-N 0 0 442.928 4.740 10 30 IJEERN COc1ccc(-c2nn(C)c(N)c2N=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000003767650 569456415 /nfs/dbraw/zinc/45/64/15/569456415.db2.gz WQDPRXQCCGHKOQ-XTZCWSSXSA-N 0 0 443.351 4.828 10 30 IJEERN COC(=O)c1ccc(NC(=O)CSc2nc3c(cc2C#N)C[C@H](C(C)(C)C)CC3)cc1 ZINC000020467863 522093986 /nfs/dbraw/zinc/09/39/86/522093986.db2.gz VLPAKPIDOOOXMF-GOSISDBHSA-N 0 0 437.565 4.622 10 30 IJEERN COc1ccc(/N=C2/S[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)CC(=O)N2C)cc1 ZINC000002728521 555803366 /nfs/dbraw/zinc/80/33/66/555803366.db2.gz OPMKDIBVMNIBNB-IHIJCHFRSA-N 0 0 438.336 4.592 10 30 IJEERN C=C[C@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c31)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C ZINC000002383097 562927299 /nfs/dbraw/zinc/92/72/99/562927299.db2.gz KISDGNGREAJPQR-QOAWAWRESA-N 0 0 437.628 4.852 10 30 in-vitro IJEERN Cc1ccc2c(c1)C(N1CCN(C(=O)c3cccc(C#N)c3)[C@H](C)C1)=Nc1ccccc1O2 ZINC000034813663 568738284 /nfs/dbraw/zinc/73/82/84/568738284.db2.gz BDWZAGSNBHZMKK-LJQANCHMSA-N 0 0 436.515 4.897 10 30 IJEERN C=C(C)Cn1c(C(=O)NCc2ccc3c(c2)OCO3)cc2sc(Br)cc21 ZINC000037543281 518638686 /nfs/dbraw/zinc/63/86/86/518638686.db2.gz IUCJIMUPRQQQPY-UHFFFAOYSA-N 0 0 433.327 4.700 10 30 IJEERN COC(=O)c1ccc(NC(=Nc2ccc(C(F)(F)F)cc2)n2sc(C)cc2=N)cc1 ZINC000020343971 522075223 /nfs/dbraw/zinc/07/52/23/522075223.db2.gz WYLLRVVUJNAGMZ-UHFFFAOYSA-N 0 0 434.443 4.791 10 30 IJEERN COc1ccc(N=C2NC(=O)C(=Cc3cn(Cc4ccccc4F)c4ccccc34)N2)cc1 ZINC000059238448 523470806 /nfs/dbraw/zinc/47/08/06/523470806.db2.gz GWEJUZPSOVXRHB-UCQKPKSFSA-N 0 0 440.478 4.585 10 30 IJEERN O=[N+]([O-])c1ccc(C(N=Nc2ccc([N+](=O)[O-])cc2)N=Nc2ccc([N+](=O)[O-])cc2)o1 ZINC000103536301 557316005 /nfs/dbraw/zinc/31/60/05/557316005.db2.gz PBLJENWVRDLRTJ-ZJTHLCGRSA-N 0 0 425.317 4.562 10 30 IJEERN COCOC(C)(C)C#C[C@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@@]21C ZINC000026522227 568737252 /nfs/dbraw/zinc/73/72/52/568737252.db2.gz KZCGXVQSDRGSNX-WQPSZVRUSA-N 0 0 442.596 4.828 10 30 IJEERN COC(=O)c1scc(C)c1N/N=C(\C)c1cc2cc(Br)ccc2oc1=O ZINC000020615113 569587130 /nfs/dbraw/zinc/58/71/30/569587130.db2.gz XNPDETUTEXEGIN-KEBDBYFISA-N 0 0 435.299 4.548 10 30 IJEERN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)C(=O)/C=C/c1ccccc1 ZINC000016487143 518753014 /nfs/dbraw/zinc/75/30/14/518753014.db2.gz HHCPWTFUQURIKK-DEIPZHPTSA-N 0 0 442.584 4.950 10 30 IJEERN COc1ccc(/C=C\C(=O)c2cnn(C)c2)cc1COc1ccc(Br)cc1 ZINC000035679568 523434045 /nfs/dbraw/zinc/43/40/45/523434045.db2.gz WLGWAHUNUBLGHC-OQFOIZHKSA-N 0 0 427.298 4.666 10 30 IJEERN Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cnc(N)c(Cl)c1 ZINC000038226430 525243957 /nfs/dbraw/zinc/24/39/57/525243957.db2.gz MBWXQGCBVPJPQZ-UHFFFAOYSA-N 0 0 447.926 4.931 10 30 IJEERN O=C(COc1ccc(/C=N/c2ccc(Br)cc2F)cc1)NCc1ccco1 ZINC000104380104 526946766 /nfs/dbraw/zinc/94/67/66/526946766.db2.gz CKBLFDOQWBUAKO-FOKLQQMPSA-N 0 0 431.261 4.627 10 30 IJEERN CCCCCCOc1ccc(OCCOc2ccc(C=Nc3nc[nH]n3)cc2OC)cc1 ZINC000100173833 557246058 /nfs/dbraw/zinc/24/60/58/557246058.db2.gz HTKMQAQIHMFAFO-KOEQRZSOSA-N 0 0 438.528 4.981 10 30 IJEERN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(OCc2ccccc2)=C/C(=N\O)C[C@H]1C ZINC000040423852 563102792 /nfs/dbraw/zinc/10/27/92/563102792.db2.gz JNURSSSYRMVXBX-BCAOYBLESA-N 0 0 443.883 4.642 10 30 IJEERN Cc1cccc(C)c1N=C([C@@H](c1ccccc1)N1CCOCC1)n1nnc2ccccc21 ZINC000252693798 569210921 /nfs/dbraw/zinc/21/09/21/569210921.db2.gz FOLOPIXOTNTXLO-RUZDIDTESA-N 0 0 425.536 4.700 10 30 IJEERN C=CC/N=c1\scc(-c2ccc(Br)s2)n1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000012566845 518684155 /nfs/dbraw/zinc/68/41/55/518684155.db2.gz FGKKHKNXRYMALI-UISDIUMDSA-N 0 0 449.355 4.918 10 30 IJEERN Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3[C@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]23C)cc1 ZINC000071973927 525515617 /nfs/dbraw/zinc/51/56/17/525515617.db2.gz NQNGZVUKAFQWRI-RWDCXNDFSA-N 0 0 438.593 4.891 10 30 IJEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3ccc(OC)cc3)c(C)c2s1 ZINC000078400666 557004197 /nfs/dbraw/zinc/00/41/97/557004197.db2.gz TWNQBMKEULCGJN-AFUMVMLFSA-N 0 0 426.542 5.137 10 30 IJEERN FC(F)(F)C(F)(OC(F)(F)[C@](F)(Cl)I)C(F)(F)F ZINC000103539189 568792794 /nfs/dbraw/zinc/79/27/94/568792794.db2.gz QQZFVLFYMUODCG-UWTATZPHSA-N 0 0 428.391 4.683 10 30 IJEERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@]3(O)CC[C@@]21C ZINC000087493023 569250193 /nfs/dbraw/zinc/25/01/93/569250193.db2.gz GUERPVMWCQXYEU-WLYJZUSDSA-N 0 0 444.656 4.820 10 30 IJEERN CC[C@H](/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000048548041 569258349 /nfs/dbraw/zinc/25/83/49/569258349.db2.gz OKDODCRMNCLQOW-IYMRQABKSA-N 0 0 448.544 4.616 10 30 IJEERN CC[C@@H](/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000048548047 569258354 /nfs/dbraw/zinc/25/83/54/569258354.db2.gz OKDODCRMNCLQOW-UEFSRMGGSA-N 0 0 448.544 4.616 10 30 IJEERN CCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000100034941 717142063 /nfs/dbraw/zinc/14/20/63/717142063.db2.gz CVTCBGUQBZQGEG-OAQYLSRUSA-O 0 0 440.582 4.779 10 30 IJEERN CC(C)(C)OC(=O)NOC(=O)[C@@H]1CCc2c(c3ccccc3n2C(=O)OC(C)(C)C)C1 ZINC000095940651 518834100 /nfs/dbraw/zinc/83/41/00/518834100.db2.gz NEMZIPRUOGCUGE-CQSZACIVSA-N 0 0 430.501 4.512 10 30 IJEERN O=C(Oc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1)c1ccc(Cl)cc1Cl ZINC000002529562 526445175 /nfs/dbraw/zinc/44/51/75/526445175.db2.gz OQLNGCUTLZZJEV-YDZHTSKRSA-N 0 0 449.315 4.525 10 30 IJEERN CC(=O)c1cccc(NC(=O)N2CCC[C@@]3(C2)Nc2ccccc2NC3=NC(C)(C)C)c1 ZINC000097096118 557832264 /nfs/dbraw/zinc/83/22/64/557832264.db2.gz NYOTWQGMCZZEII-VWLOTQADSA-N 0 0 433.556 4.990 10 30 IJEERN CCCC(=O)O[C@]1(C(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000004214264 562942676 /nfs/dbraw/zinc/94/26/76/562942676.db2.gz NYLJGSLNIOEAHY-FZNHGJLXSA-N 0 0 430.585 4.550 10 30 in-man IJEERN N#Cc1ccc2c(c1)CC[N@@H+](CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc43)CC1)C2 ZINC000100057062 568839571 /nfs/dbraw/zinc/83/95/71/568839571.db2.gz OLWRVVHPJFLNPW-RZJSWYKGSA-N 0 0 438.575 4.843 10 30 in-vitro IJEERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@]3(O)CC[C@@]21C ZINC000253532964 568936515 /nfs/dbraw/zinc/93/65/15/568936515.db2.gz GUERPVMWCQXYEU-SPRYVOEYSA-N 0 0 444.656 4.820 10 30 IJEERN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000001413109 569212342 /nfs/dbraw/zinc/21/23/42/569212342.db2.gz LOJAFCQVGPDLRP-LICLKQGHSA-N 0 0 429.881 4.612 10 30 IJEERN C=CCNC(=S)N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OCC)c1 ZINC000035239179 518949092 /nfs/dbraw/zinc/94/90/92/518949092.db2.gz OIKXVEVBHLOFPW-WYMPLXKRSA-N 0 0 438.380 4.955 10 30 IJEERN C=CCn1c2nn(CN(C)Cc3ccc(C(C)C)cc3)c(=S)n2c2ccccc2c1=O ZINC000012562486 519272532 /nfs/dbraw/zinc/27/25/32/519272532.db2.gz ICXGSOGROXNYAN-UHFFFAOYSA-N 0 0 433.581 4.579 10 30 IJEERN N#Cc1cccc(C(=O)Nc2ccc(N3CCCN(Cc4cc(F)cc(F)c4)C3=O)cc2)c1 ZINC000034734395 526699095 /nfs/dbraw/zinc/69/90/95/526699095.db2.gz NWDDQZVDIGUGST-UHFFFAOYSA-N 0 0 446.457 4.921 10 30 IJEERN CCc1cc2c(cc1N1CCN(C3CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O ZINC000073389289 563172726 /nfs/dbraw/zinc/17/27/26/563172726.db2.gz ZRQHFJCEWQABGC-UHFFFAOYSA-N 0 0 438.575 4.757 10 30 IJEERN COCOC(C)(C)C#C[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C ZINC000026522223 568737254 /nfs/dbraw/zinc/73/72/54/568737254.db2.gz KZCGXVQSDRGSNX-CCRXENQBSA-N 0 0 442.596 4.828 10 30 IJEERN C/C(=N/OC1=C/C(=N\S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O)c1ccccc1 ZINC000038204693 518454604 /nfs/dbraw/zinc/45/46/04/518454604.db2.gz PBYHZTBIBPTECE-QGDBZYOCSA-N 0 0 444.512 4.694 10 30 IJEERN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N=NCc1ccccc1F ZINC000012562589 527339802 /nfs/dbraw/zinc/33/98/02/527339802.db2.gz WNOOVLFWKVDXCK-WSDLNYQXSA-N 0 0 448.863 4.634 10 30 IJEERN O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1cc([N+](=O)[O-])ccc1Cl ZINC000013302433 527662027 /nfs/dbraw/zinc/66/20/27/527662027.db2.gz RVBKSRUQKKIGSA-CLCOLTQESA-N 0 0 427.247 4.699 10 30 IJEERN N#Cc1cccc([C@@H](c2nnnn2C2CCCC2)N2CCC(Cc3ccccc3)CC2)c1 ZINC000004968304 562943756 /nfs/dbraw/zinc/94/37/56/562943756.db2.gz BBXLVVXSPQHWIP-VWLOTQADSA-N 0 0 426.568 4.704 10 30 IJEERN O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)F ZINC000103542839 568792786 /nfs/dbraw/zinc/79/27/86/568792786.db2.gz ZJHFDLDKSSJPME-UHFFFAOYSA-N 0 0 428.091 4.534 10 30 IJEERN C=CCn1c2nnc(SCc3coc(-c4ccc(C)cc4C)n3)n2c2ccccc2c1=O ZINC000012823602 519273303 /nfs/dbraw/zinc/27/33/03/519273303.db2.gz VNKKZUDDZJPJLC-UHFFFAOYSA-N 0 0 443.532 4.794 10 30 IJEERN C=CCn1cc(Nc2ccccc2Cl)n(CC(=O)c2ccc(OC)nc2OC)c1=S ZINC000334162328 519282376 /nfs/dbraw/zinc/28/23/76/519282376.db2.gz MKKGMSUCWBATMP-UHFFFAOYSA-N 0 0 444.944 4.897 10 30 IJEERN CCOC(=O)c1ccc(/N=C2\S/C(=C\c3cc(OC)ccc3OC)C(=O)N2CC)cc1 ZINC000012466583 521464110 /nfs/dbraw/zinc/46/41/10/521464110.db2.gz JUSSMLVVQFHWKU-YKQZMZHDSA-N 0 0 440.521 4.504 10 30 IJEERN C=CCN1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O ZINC000001134783 518842429 /nfs/dbraw/zinc/84/24/29/518842429.db2.gz HGBQRVNWSKBIQK-NDENLUEZSA-N 0 0 435.480 4.641 10 30 IJEERN COc1cc(C=NN2CN=NC2=S)ccc1OCc1c(Cl)ccc(Cl)c1Cl ZINC000001915914 522009353 /nfs/dbraw/zinc/00/93/53/522009353.db2.gz ZQYVCTIXHAAALE-HOEBFWFUSA-N 0 0 443.743 4.997 10 30 IJEERN O=S(=O)(c1ccc(/N=C\c2ccc(Br)cc2)cc1)N1CCc2ccccc21 ZINC000012572290 527269746 /nfs/dbraw/zinc/26/97/46/527269746.db2.gz ZUDJPDMHMJXPKI-HAHDFKILSA-N 0 0 441.350 4.951 10 30 IJEERN O=[N+]([O-])c1ccc(Cl)c(/C=N\c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1 ZINC000012572333 527355895 /nfs/dbraw/zinc/35/58/95/527355895.db2.gz JAZWJQBBRVVVCQ-UCQKPKSFSA-N 0 0 441.896 4.750 10 30 IJEERN Cc1nc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)sc1C ZINC000103624059 557317101 /nfs/dbraw/zinc/31/71/01/557317101.db2.gz GLDMHKONVXLAFW-UHFFFAOYSA-N 0 0 436.246 4.597 10 30 IJEERN Cc1sc2ncn(/N=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)c2c1C ZINC000002645633 562929188 /nfs/dbraw/zinc/92/91/88/562929188.db2.gz YVQNBXXTTBECRC-LGJNPRDNSA-N 0 0 425.517 4.810 10 30 IJEERN O=C1N/C(=N\N=C\c2ccc3ncccc3c2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000009090367 562966930 /nfs/dbraw/zinc/96/69/30/562966930.db2.gz NBFZUUASNXTXDF-SAMQYFKISA-N 0 0 442.516 4.714 10 30 aggregator IJEERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C ZINC000253532962 568936589 /nfs/dbraw/zinc/93/65/89/568936589.db2.gz GUERPVMWCQXYEU-LNCMJOGKSA-N 0 0 444.656 4.820 10 30 IJEERN CC[C@@H](/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000048548043 569258356 /nfs/dbraw/zinc/25/83/56/569258356.db2.gz OKDODCRMNCLQOW-IUZJBAKFSA-N 0 0 448.544 4.616 10 30 IJEERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)NCCc1ccc(Cl)cc1Cl ZINC000328603343 569318287 /nfs/dbraw/zinc/31/82/87/569318287.db2.gz FSXQIZQSHCCGPN-LPHOPBHVSA-N 0 0 426.344 4.503 10 30 IJEERN CC(C)c1ccccc1/N=C1/SCCCN1C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000061704067 519844176 /nfs/dbraw/zinc/84/41/76/519844176.db2.gz LSJGXTGGSQMHAK-OCOZRVBESA-N 0 0 435.549 4.730 10 30 IJEERN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)ccc1OCc1ccccc1F ZINC000013286035 520642347 /nfs/dbraw/zinc/64/23/47/520642347.db2.gz YTFFQDNRBQCTBB-CCVNUDIWSA-N 0 0 448.498 4.971 10 30 IJEERN Cc1ccc(/N=C2\SCC(C)(C)N2C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)c1 ZINC000012654488 525973556 /nfs/dbraw/zinc/97/35/56/525973556.db2.gz JJNBMMHHFCOIRP-VZCXRCSSSA-N 0 0 428.470 4.775 10 30 IJEERN S=C1N=NC(c2ccccn2)N1N=Cc1ccc(-c2ccccc2Br)o1 ZINC000012485536 526390184 /nfs/dbraw/zinc/39/01/84/526390184.db2.gz AJZBXIIATNETGK-SRZZPIQSSA-N 0 0 426.299 4.534 10 30 IJEERN O=S(=O)(N/N=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc(Cl)cc1 ZINC000020479014 527202701 /nfs/dbraw/zinc/20/27/01/527202701.db2.gz CYXDVZXQRLDDJE-RGVLZGJSSA-N 0 0 439.718 4.675 10 30 IJEERN C=C[C@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c31)C[C@@H](CO)NC(=O)[C@@H](C(C)C)N2C ZINC000003873176 562939171 /nfs/dbraw/zinc/93/91/71/562939171.db2.gz KISDGNGREAJPQR-FBQMUFCQSA-N 0 0 437.628 4.852 10 30 in-vitro IJEERN FC(F)(F)C(F)(OC(F)(F)[C@@](F)(Cl)I)C(F)(F)F ZINC000103539183 568792760 /nfs/dbraw/zinc/79/27/60/568792760.db2.gz QQZFVLFYMUODCG-REOHCLBHSA-N 0 0 428.391 4.683 10 30 IJEERN C=CCN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)C(=O)/C=C/c1ccccc1 ZINC000016487144 568910055 /nfs/dbraw/zinc/91/00/55/568910055.db2.gz HHCPWTFUQURIKK-FQFCXHBISA-N 0 0 442.584 4.950 10 30 IJEERN Cc1cc2ccccn2c1C(=O)c1ccc(N=NC(C)c2ccc(O)cc2)c([N+](=O)[O-])c1 ZINC000066148685 518450645 /nfs/dbraw/zinc/45/06/45/518450645.db2.gz RAFROQNJKOPASJ-XYGWBWBKSA-N 0 0 428.448 4.929 10 30 IJEERN C=CCOc1cccc2c1cc(C(=O)N1C[C@@H](C)O[C@@H](C)C1)n2Cc1cc(F)ccc1F ZINC000035927885 519063954 /nfs/dbraw/zinc/06/39/54/519063954.db2.gz LEPPJXIWOCLBOI-CALCHBBNSA-N 0 0 440.490 4.782 10 30 IJEERN COC(=O)/C(=N/Nc1ccccc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000033350322 522740857 /nfs/dbraw/zinc/74/08/57/522740857.db2.gz MDQXWXSWNXVXAL-QLYXXIJNSA-N 0 0 429.505 4.625 10 30 IJEERN COC[C@H]1CC(=O)C=C2C(Cl)=C[C@H]3[C@@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@]21C ZINC000065743202 522811716 /nfs/dbraw/zinc/81/17/16/522811716.db2.gz GXMMOJSSTKHQSR-IVEPIFGGSA-N 0 0 448.987 4.624 10 30 in-vitro IJEERN COc1ccc(/N=C2/S[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)CC(=O)N2C)cc1 ZINC000002728519 523467897 /nfs/dbraw/zinc/46/78/97/523467897.db2.gz OPMKDIBVMNIBNB-CULCSUMMSA-N 0 0 438.336 4.592 10 30 IJEERN Cc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3[C@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1 ZINC000071973929 525516898 /nfs/dbraw/zinc/51/68/98/525516898.db2.gz NQNGZVUKAFQWRI-JBUZCUONSA-N 0 0 438.593 4.891 10 30 IJEERN O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)C31CC1 ZINC000016677431 556622711 /nfs/dbraw/zinc/62/27/11/556622711.db2.gz XSVHTARFIJBVCC-XSUITZFQSA-N 0 0 427.287 4.785 10 30 IJEERN C=CCOc1cccc2c1cc(C(=O)NCCc1ccccn1)n2Cc1cc(F)ccc1F ZINC000035927883 519063730 /nfs/dbraw/zinc/06/37/30/519063730.db2.gz XQBDWJTVCJJXGS-UHFFFAOYSA-N 0 0 447.485 4.900 10 30 IJEERN CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Br)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000065734985 519758191 /nfs/dbraw/zinc/75/81/91/519758191.db2.gz ZNELXLYMMBIRSK-DFXBJWIESA-N 0 0 449.385 4.908 10 30 in-vitro IJEERN CC[C@H](C)c1ccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NCc2ccncc2)cc1 ZINC000035481068 522037418 /nfs/dbraw/zinc/03/74/18/522037418.db2.gz YKYREVNGHXPLRK-SFHVURJKSA-N 0 0 443.551 4.952 10 30 IJEERN NC(=O)Cn1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)c2ccccc21 ZINC000020508832 526914179 /nfs/dbraw/zinc/91/41/79/526914179.db2.gz GKRYDDVKKYVKLO-YWIDBZNQSA-N 0 0 444.560 4.673 10 30 IJEERN Cn1c(CN(CC=O)C(=O)OCC2c3ccccc3-c3ccccc32)nc2ccccc21 ZINC000098177533 527051751 /nfs/dbraw/zinc/05/17/51/527051751.db2.gz GZOFDKAHQDHNKN-UHFFFAOYSA-N 0 0 425.488 4.523 10 30 IJEERN C=CCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)Nc1ccc(OC)cc1OC ZINC000034760187 555903811 /nfs/dbraw/zinc/90/38/11/555903811.db2.gz BYOFFPACMVGXJT-UHFFFAOYSA-N 0 0 435.524 4.782 10 30 IJEERN C=CCn1c2nnc(SCc3csc(-c4ccccc4)n3)n2c2ccccc2c1=O ZINC000003251794 562933346 /nfs/dbraw/zinc/93/33/46/562933346.db2.gz WIIWEMLARZLCGC-UHFFFAOYSA-N 0 0 431.546 4.646 10 30 IJEERN Cc1ccc2c(c1)C(N1CCN(C(=O)c3cccc(C#N)c3)[C@@H](C)C1)=Nc1ccccc1O2 ZINC000034813664 568738408 /nfs/dbraw/zinc/73/84/08/568738408.db2.gz BDWZAGSNBHZMKK-IBGZPJMESA-N 0 0 436.515 4.897 10 30 IJEERN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)/C=C/[C@@](C)(O)C(C)(C)O)C[C@H](O)C[C@H]1O ZINC000669678950 568937590 /nfs/dbraw/zinc/93/75/90/568937590.db2.gz KRGCLKZOZQUAFK-FAOPXWAUSA-N 0 0 444.656 4.842 10 30 IJEERN Cc1cccc(C)c1N=C([C@H](c1ccccc1)N1CCOCC1)n1nnc2ccccc21 ZINC000252693799 569210872 /nfs/dbraw/zinc/21/08/72/569210872.db2.gz FOLOPIXOTNTXLO-VWLOTQADSA-N 0 0 425.536 4.700 10 30 IJEERN CC(C)(O)C#Cc1ccc(CN2CCOc3ccc([C@H](O)C4CCCCC4)cc3C2)cc1 ZINC000012245577 519333210 /nfs/dbraw/zinc/33/32/10/519333210.db2.gz GJZYHVRLDIUFGN-HHHXNRCGSA-N 0 0 433.592 4.817 10 30 IJEERN CCCCCCCCCCCC[N+](C)(C)CCCN(CCCS(=O)(=O)[O-])C(C)=O ZINC000077943445 520012866 /nfs/dbraw/zinc/01/28/66/520012866.db2.gz LMBGOEPJYGVLLH-UHFFFAOYSA-O 0 0 435.695 4.500 10 30 IJEERN CN(C)c1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1 ZINC000017097641 563021321 /nfs/dbraw/zinc/02/13/21/563021321.db2.gz UESIRWSWULFLLG-JOCHJYFZSA-N 0 0 431.565 4.658 10 30 IJEERN Cc1ccc(N2CCN(/N=C/C3=C(N4CCOCC4)/C(=C\c4ccccc4)CC3)CC2)cc1 ZINC000032690939 563084313 /nfs/dbraw/zinc/08/43/13/563084313.db2.gz AOUPAYSHMQFYPR-AUBAUAEISA-N 0 0 442.607 4.567 10 30 IJEERN C=CCOc1cccc2c1cc(C(=O)N1C[C@@H](C)O[C@H](C)C1)n2Cc1cc(F)ccc1F ZINC000035927887 519063674 /nfs/dbraw/zinc/06/36/74/519063674.db2.gz LEPPJXIWOCLBOI-IAGOWNOFSA-N 0 0 440.490 4.782 10 30 IJEERN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)o1 ZINC000059106014 525453495 /nfs/dbraw/zinc/45/34/95/525453495.db2.gz GPFFCZNZWUUXQJ-ODLFYWEKSA-N 0 0 439.424 4.894 10 30 IJEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccc(OC)c(OC)c3)c(C)c2s1 ZINC000078400587 557004187 /nfs/dbraw/zinc/00/41/87/557004187.db2.gz AVOMUGOLOOSYIS-DHRITJCHSA-N 0 0 426.542 5.380 10 30 IJEERN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000095577563 563186393 /nfs/dbraw/zinc/18/63/93/563186393.db2.gz PFHWJUXVOQEJTM-QHCPKHFHSA-N 0 0 443.547 4.849 10 30 IJEERN C=CC/N=c1\scc(-c2ccc(Br)s2)n1/N=C/c1ccccc1[N+](=O)[O-] ZINC000012566846 518683523 /nfs/dbraw/zinc/68/35/23/518683523.db2.gz CMJDOYZGIBLILX-UISDIUMDSA-N 0 0 449.355 4.918 10 30 IJEERN CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)ccc1OCC#N ZINC000013914231 520895302 /nfs/dbraw/zinc/89/53/02/520895302.db2.gz IUEXUIGJMRJHKV-GZTJUZNOSA-N 0 0 430.689 4.811 10 30 IJEERN Cc1ccc(NS(=O)(=O)c2ccc(N=NCc3ccc(F)cc3)c([N+](=O)[O-])c2)c(C)c1 ZINC000012529136 525298759 /nfs/dbraw/zinc/29/87/59/525298759.db2.gz RUDZGBSUMFLRHZ-YDZHTSKRSA-N 0 0 442.472 4.598 10 30 IJEERN O=C(O/N=C1/c2ccccc2N(C(=O)c2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1 ZINC000033365787 526414214 /nfs/dbraw/zinc/41/42/14/526414214.db2.gz KWPTXSVZPDKZJL-PLRJNAJWSA-N 0 0 439.254 4.742 10 30 IJEERN C=CCN(CC(=O)N(Cc1cccs1)Cc1ccccc1)C(=O)c1ccccc1OC ZINC000033398155 557326714 /nfs/dbraw/zinc/32/67/14/557326714.db2.gz MORXJXVIUZJQLX-UHFFFAOYSA-N 0 0 434.561 4.614 10 30 IJEERN C=C1CC[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OC1 ZINC000008234220 560207813 /nfs/dbraw/zinc/20/78/13/560207813.db2.gz XLHFBXMTUNORSV-ZENYHQJXSA-N 0 0 430.629 4.685 10 30 in-vitro IJEERN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CC[C@H](O)C(C)(C)O)C[C@H](O)C[C@H]1O ZINC000669678955 568937584 /nfs/dbraw/zinc/93/75/84/568937584.db2.gz WFZKUWGUJVKMHC-NNXMLAGASA-N 0 0 432.645 4.676 10 30 IJEERN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)/C=C/[C@](C)(O)C(C)(C)O)C[C@H](O)C[C@H]1O ZINC000669678951 568937622 /nfs/dbraw/zinc/93/76/22/568937622.db2.gz KRGCLKZOZQUAFK-VSWPTRFWSA-N 0 0 444.656 4.842 10 30 IJEERN Cc1ccc(S(=O)(=O)OCCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000642882025 569208046 /nfs/dbraw/zinc/20/80/46/569208046.db2.gz VDCVKVXHTODNRM-UHFFFAOYSA-N 0 0 425.591 4.908 10 30 IJEERN Cc1ccc2c(c1)C(N1CCCN(C(=O)c3cccc(C#N)c3)CC1)=Nc1ccccc1O2 ZINC000096499474 569401019 /nfs/dbraw/zinc/40/10/19/569401019.db2.gz XMDRKTRZTJGFET-UHFFFAOYSA-N 0 0 436.515 4.899 10 30 IJEERN C=CCn1cc(Nc2cccc(Cl)c2)n(CC(=O)c2ccc(OC)nc2OC)c1=S ZINC000334162416 519282842 /nfs/dbraw/zinc/28/28/42/519282842.db2.gz NPVLJEYJABLXBX-UHFFFAOYSA-N 0 0 444.944 4.897 10 30 IJEERN COC(=O)c1ccc(NC(=O)CSc2nc3c(cc2C#N)C[C@@H](C(C)(C)C)CC3)cc1 ZINC000020467864 522094121 /nfs/dbraw/zinc/09/41/21/522094121.db2.gz VLPAKPIDOOOXMF-SFHVURJKSA-N 0 0 437.565 4.622 10 30 IJEERN CN(C)c1cccc(Oc2ncnc(Nc3ccccc3SCCC#N)c2[N+](=O)[O-])c1 ZINC000095944779 522282539 /nfs/dbraw/zinc/28/25/39/522282539.db2.gz GVFZLTXDQDJBNG-UHFFFAOYSA-N 0 0 436.497 4.992 10 30 IJEERN C=C[C@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c31)C[C@H](CO)NC(=O)[C@@H](C(C)C)N2C ZINC000003873177 562939168 /nfs/dbraw/zinc/93/91/68/562939168.db2.gz KISDGNGREAJPQR-CMTYHFORSA-N 0 0 437.628 4.852 10 30 in-vitro IJEERN COCOC(C)(C)C#C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C ZINC000026522231 568737270 /nfs/dbraw/zinc/73/72/70/568737270.db2.gz KZCGXVQSDRGSNX-TYYSNJPOSA-N 0 0 442.596 4.828 10 30 IJEERN Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C#N)o3)C2=O)c1 ZINC000020408225 569363866 /nfs/dbraw/zinc/36/38/66/569363866.db2.gz YGOKKWDZAPQKSM-MTJSOVHGSA-N 0 0 443.484 4.802 10 30 IJEERN O=c1sc2ccccc2n1CC(Cn1c(=O)sc2ccccc21)=NCc1ccccc1 ZINC000048523411 569258008 /nfs/dbraw/zinc/25/80/08/569258008.db2.gz KYGMFNHZGGIHHM-UHFFFAOYSA-N 0 0 445.569 4.781 10 30 IJEERN Cc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3[C@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]23C)cc1 ZINC000071973926 525516424 /nfs/dbraw/zinc/51/64/24/525516424.db2.gz NQNGZVUKAFQWRI-JLJDIUBPSA-N 0 0 438.593 4.891 10 30 IJEERN CC(=O)c1cccc(NC(=O)N2CCC[C@]3(C2)Nc2ccccc2NC3=NC(C)(C)C)c1 ZINC000097096116 557832266 /nfs/dbraw/zinc/83/22/66/557832266.db2.gz NYOTWQGMCZZEII-RUZDIDTESA-N 0 0 433.556 4.990 10 30 IJEERN O=C1N/C(=N\N=C\c2ccc3ncccc3c2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000009090368 562966920 /nfs/dbraw/zinc/96/69/20/562966920.db2.gz NBFZUUASNXTXDF-LLXCYVELSA-N 0 0 442.516 4.714 10 30 aggregator IJEERN CCOc1cc(/C=N/O)cc(Br)c1OCc1cccc(Br)c1 ZINC000253570390 520643361 /nfs/dbraw/zinc/64/33/61/520643361.db2.gz NNFXRGBWSUJNJS-DJKKODMXSA-N 0 0 429.108 4.997 10 30 IJEERN O=S(=O)(c1ccc(/N=C/c2ccc(Br)s2)cc1)N1CCCCCC1 ZINC000100037106 527268471 /nfs/dbraw/zinc/26/84/71/527268471.db2.gz FEDMCPUCVJELFF-CPNJWEJPSA-N 0 0 427.389 4.826 10 30 IJEERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C ZINC000087493024 569250157 /nfs/dbraw/zinc/25/01/57/569250157.db2.gz GUERPVMWCQXYEU-XGWMOTTNSA-N 0 0 444.656 4.820 10 30 IJEERN C=CCOc1cccc2c1cc(C(=O)N1C[C@H](C)O[C@@H](C)C1)n2Cc1cc(F)ccc1F ZINC000035927886 519064576 /nfs/dbraw/zinc/06/45/76/519064576.db2.gz LEPPJXIWOCLBOI-IRXDYDNUSA-N 0 0 440.490 4.782 10 30 IJEERN O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)C31CC1 ZINC000016677430 527112533 /nfs/dbraw/zinc/11/25/33/527112533.db2.gz XSVHTARFIJBVCC-JIBSYPBJSA-N 0 0 427.287 4.785 10 30 IJEERN CC[C@H](/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000048548045 569258304 /nfs/dbraw/zinc/25/83/04/569258304.db2.gz OKDODCRMNCLQOW-GIGIUCTFSA-N 0 0 448.544 4.616 10 30 IJEERN CCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000100034944 717141825 /nfs/dbraw/zinc/14/18/25/717141825.db2.gz CVTCBGUQBZQGEG-NRFANRHFSA-O 0 0 440.582 4.779 10 30 IJEERN CC(C)(O)C#Cc1ccc(CN2CCOc3ccc([C@@H](O)C4CCCCC4)cc3C2)cc1 ZINC000012245576 519332873 /nfs/dbraw/zinc/33/28/73/519332873.db2.gz GJZYHVRLDIUFGN-MHZLTWQESA-N 0 0 433.592 4.817 10 30 IJEERN CC(C)OC(=O)c1cccc2c1-c1ccccc1C2N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000033959622 519752825 /nfs/dbraw/zinc/75/28/25/519752825.db2.gz WNNFAPNJDPLWIE-LVWGJNHUSA-N 0 0 446.419 4.913 10 30 IJEERN CCCCCCCCCCCCCCCCOC[C@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000059123583 520002244 /nfs/dbraw/zinc/00/22/44/520002244.db2.gz OKXWJISJKQKUTN-NRFANRHFSA-N 0 0 439.574 4.938 10 30 IJEERN COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC ZINC000084707809 523417288 /nfs/dbraw/zinc/41/72/88/523417288.db2.gz FIXSNVIGQYWEGE-WXUKJITCSA-N 0 0 440.492 4.568 10 30 IJEERN Cc1ccc(/N=C2\c3ccccc3N(CN3CCN(c4ccccc4)CC3)C2=O)cc1Cl ZINC000102864980 525973570 /nfs/dbraw/zinc/97/35/70/525973570.db2.gz DUNHWXWHKYFRGO-AZPGRJICSA-N 0 0 444.966 4.896 10 30 IJEERN COc1cc(/C=N/c2ccc(Br)cc2)cc(I)c1O ZINC000003106534 555887955 /nfs/dbraw/zinc/88/79/55/555887955.db2.gz CHCXDULQNKDNOS-CAOOACKPSA-N 0 0 432.055 4.519 10 30 IJEERN CCOC(=O)c1ccc(NC(=Nc2ccc(F)c(Cl)c2)n2sc(C)cc2=N)cc1 ZINC000020168777 556994673 /nfs/dbraw/zinc/99/46/73/556994673.db2.gz ZDPJSEGGQCNLBT-UHFFFAOYSA-N 0 0 432.908 4.955 10 30 IJEERN CN(C)c1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1 ZINC000017097642 563021336 /nfs/dbraw/zinc/02/13/36/563021336.db2.gz UESIRWSWULFLLG-QFIPXVFZSA-N 0 0 431.565 4.658 10 30 IJEERN Cc1nn(C)c(Cl)c1/C=N/OC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl ZINC000002577770 527665049 /nfs/dbraw/zinc/66/50/49/527665049.db2.gz YBFISIFEOIGAHU-QPSGOUHRSA-N 0 0 427.675 4.843 10 30 IJEERN COc1ccc(CN(Cc2ccc(OC)cc2)C2=N/C(=N\CC(=O)C(C)(C)C)S2)cc1 ZINC000020312842 557007730 /nfs/dbraw/zinc/00/77/30/557007730.db2.gz HXPKFCZAQRKOFL-YYDJUVGSSA-N 0 0 439.581 4.780 10 30 IJEERN C=CCn1nnc([C@@H](C)Oc2ccccc2)c1SCC(=O)Nc1ccc(OCC)cc1 ZINC000334161528 519291069 /nfs/dbraw/zinc/29/10/69/519291069.db2.gz BNSFXRZXYQBXQS-QGZVFWFLSA-N 0 0 438.553 4.734 10 30 IJEERN C=CCn1nnc(CSc2ccc(OC)cc2)c1CC(=O)Nc1cccc(Cl)c1C ZINC000334162561 519292070 /nfs/dbraw/zinc/29/20/70/519292070.db2.gz PWZDKNMMVGMVHS-UHFFFAOYSA-N 0 0 442.972 4.908 10 30 IJEERN CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(-n3cccn3)cc2)cc1 ZINC000012248093 519343899 /nfs/dbraw/zinc/34/38/99/519343899.db2.gz SKIVWEDAQNIZSR-UHFFFAOYSA-N 0 0 436.515 4.512 10 30 IJEERN O=[N+]([O-])c1cc(/C=N\c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)ccc1Cl ZINC000012572325 527326317 /nfs/dbraw/zinc/32/63/17/527326317.db2.gz JABBKGOWFQRPSA-UCQKPKSFSA-N 0 0 441.896 4.750 10 30 IJEERN C=C[C@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c31)C[C@H](CO)NC(=O)[C@H](C(C)C)N2C ZINC000003873178 562939188 /nfs/dbraw/zinc/93/91/88/562939188.db2.gz KISDGNGREAJPQR-ZBKJKTKLSA-N 0 0 437.628 4.852 10 30 in-vitro IJEERN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000095577562 563186356 /nfs/dbraw/zinc/18/63/56/563186356.db2.gz PFHWJUXVOQEJTM-HSZRJFAPSA-N 0 0 443.547 4.849 10 30 IJEERN