smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1ccc(N2CCCCC2)cc1)N1CCC(CO)(CCc2ccccc2)CC1 ZINC000012448536 132360805 /nfs/dbraw/zinc/36/08/05/132360805.db2.gz PMKBTDKEOHUCHN-UHFFFAOYSA-N 0 0 406.570 4.524 10 0 HJAERN COc1ccc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)cc1 ZINC000001038747 557152074 /nfs/dbraw/zinc/15/20/74/557152074.db2.gz WCQMLKSMBQOZOI-UHFFFAOYSA-N 0 0 414.303 4.572 10 0 HJAERN COC(=O)[C@H](c1ccccc1F)[C@H]1C=C[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)C1 ZINC000022637339 557313824 /nfs/dbraw/zinc/31/38/24/557313824.db2.gz SKIOVZKPKMBIRL-JLMWRMLUSA-N 0 0 409.501 4.755 10 0 HJAERN COc1cc2c(cc1N1CC[C@@H](C(=O)Nc3ccc(F)cc3)C1=O)oc1ccccc12 ZINC000034696173 557379643 /nfs/dbraw/zinc/37/96/43/557379643.db2.gz RGGIQEFGQUIHMX-KRWDZBQOSA-N 0 0 418.424 4.725 10 0 HJAERN COc1cc(Br)cc(CNCc2cccnc2)c1OCc1ccccc1 ZINC000010315522 557859613 /nfs/dbraw/zinc/85/96/13/557859613.db2.gz NYEBRFZDUCFMRC-UHFFFAOYSA-N 0 0 413.315 4.722 10 0 HJAERN CCCc1[nH]nc(-c2ccc3c(c2)OCO3)c1NC(=O)Nc1ccc(F)cc1F ZINC000034796614 558783916 /nfs/dbraw/zinc/78/39/16/558783916.db2.gz YUWSXMREVBKDQO-UHFFFAOYSA-N 0 0 400.385 4.680 10 0 HJAERN C[C@@H]1CN(c2cc(Oc3ccccc3F)ncn2)CCN1Cc1cccc(Cl)c1 ZINC000037357455 558804305 /nfs/dbraw/zinc/80/43/05/558804305.db2.gz QVEAEKCAIJEXOR-MRXNPFEDSA-N 0 0 412.896 4.772 10 0 HJAERN C[C@H]1CN(c2cc(Oc3ccccc3F)ncn2)CCN1Cc1cccc(Cl)c1 ZINC000037357458 558804509 /nfs/dbraw/zinc/80/45/09/558804509.db2.gz QVEAEKCAIJEXOR-INIZCTEOSA-N 0 0 412.896 4.772 10 0 HJAERN O=C(c1c(Cl)cccc1C(F)(F)F)n1nc(Br)c2ncccc21 ZINC000095917873 559088926 /nfs/dbraw/zinc/08/89/26/559088926.db2.gz BVRBWNLAWQISAH-UHFFFAOYSA-N 0 0 404.573 4.555 10 0 HJAERN O=C(c1ccc2ccccc2n1)N(Cc1ccc(O[C@H]2CCOC2)cc1)C1CCCC1 ZINC000011813355 559260256 /nfs/dbraw/zinc/26/02/56/559260256.db2.gz GZNWLIMTIUMQAA-QHCPKHFHSA-N 0 0 416.521 4.988 10 0 HJAERN CCc1ccccc1NC(=O)CCCN1c2ncccc2O[C@@H](c2ccccc2)C1=O ZINC000015677899 568866243 /nfs/dbraw/zinc/86/62/43/568866243.db2.gz RWMXXFFCOKDEJX-QHCPKHFHSA-N 0 0 415.493 4.530 10 0 HJAERN CCc1nc2cc(Cl)ccc2c(N(CCC(=O)NC(C)C)Cc2ccccc2)n1 ZINC000006774133 569118764 /nfs/dbraw/zinc/11/87/64/569118764.db2.gz XQGYFVJUHBLSIO-UHFFFAOYSA-N 0 0 410.949 4.767 10 0 HJAERN CC[C@@H](Sc1nncn2c3ccoc3cc12)C(=O)Nc1ccc(C)c(Cl)c1 ZINC000006893995 569175451 /nfs/dbraw/zinc/17/54/51/569175451.db2.gz ASUVPRNKMDXITO-QGZVFWFLSA-N 0 0 400.891 4.947 10 0 HJAERN COc1cccc(CN2CCCn3cccc3[C@H]2c2cc(OC)c(OC)cc2OC)c1 ZINC000037522713 569303280 /nfs/dbraw/zinc/30/32/80/569303280.db2.gz YNJIQXXEHYSCJE-RUZDIDTESA-N 0 0 422.525 4.518 10 0 HJAERN CC(C)(C)OC(=O)N1CCC(C2CCN(C(=O)OCc3ccccc3)CC2)CC1 ZINC000149573678 569355208 /nfs/dbraw/zinc/35/52/08/569355208.db2.gz ABDFSAAZEVNFSC-UHFFFAOYSA-N 0 0 402.535 4.682 10 0 HJAERN COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000135848067 569359263 /nfs/dbraw/zinc/35/92/63/569359263.db2.gz FNBYYFMYNRYPPC-LMNHPVIXSA-N 0 0 404.591 4.775 10 0 HJAERN CC(C)=CCc1c(O)c2c(c3c1OC(C)(C)C=C3)OC[C@H](c1ccc(O)cc1O)C2=O ZINC000096111560 291273427 /nfs/dbraw/zinc/27/34/27/291273427.db2.gz JFNOODAWRZYNPU-GOSISDBHSA-N 0 0 422.477 4.855 10 0 HJAERN Cc1nn(C)c2nc(O[C@H](C)C(=O)NCCC3=CCCCC3)cc(-c3ccccc3)c12 ZINC000045992133 527684523 /nfs/dbraw/zinc/68/45/23/527684523.db2.gz KYGMEFOKOCNRCQ-GOSISDBHSA-N 0 0 418.541 4.718 10 0 HJAERN Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)c(Cl)c1 ZINC000006478152 557704463 /nfs/dbraw/zinc/70/44/63/557704463.db2.gz ZKFFEANXBWFEIY-INIZCTEOSA-N 0 0 418.946 4.755 10 0 HJAERN CCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2ccccc2o1 ZINC000008784822 557808671 /nfs/dbraw/zinc/80/86/71/557808671.db2.gz AOWLKEPUDMMLRW-CYBMUJFWSA-N 0 0 417.494 4.801 10 0 HJAERN O=C(c1cnc2ccccn12)N1CCC[C@@H](CCc2cccc(C(F)(F)F)c2)C1 ZINC000071752730 558909303 /nfs/dbraw/zinc/90/93/03/558909303.db2.gz CPSRUBXDUHCHST-KRWDZBQOSA-N 0 0 401.432 4.838 10 0 HJAERN COc1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccc(F)cc2)c1 ZINC000023435523 559174199 /nfs/dbraw/zinc/17/41/99/559174199.db2.gz NOYXXTASLDFHAM-DEOSSOPVSA-N 0 0 421.468 4.639 10 0 HJAERN COc1ccc2cc(CN(Cc3ccco3)C(C)=O)c(N3CCCCCC3)nc2c1 ZINC000012245894 568455823 /nfs/dbraw/zinc/45/58/23/568455823.db2.gz LWNXHTUJEKTTDY-UHFFFAOYSA-N 0 0 407.514 4.766 10 0 HJAERN Cc1nn(-c2nc3ccccc3[nH]2)c2c1[C@H](c1sc(Cl)cc1Cl)CC(=O)N2 ZINC000015868321 569017040 /nfs/dbraw/zinc/01/70/40/569017040.db2.gz YWYLOZRHOSCCSV-SECBINFHSA-N 0 0 418.309 4.899 10 0 HJAERN CN(C)c1ccc(NC(=O)C2CCCC2)cc1CN(C(=O)C1CC1)C1CCCCC1 ZINC000006722283 569099514 /nfs/dbraw/zinc/09/95/14/569099514.db2.gz CTMNLXNZRDZCPS-UHFFFAOYSA-N 0 0 411.590 4.953 10 0 HJAERN CC(C)OCCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn21 ZINC000006748831 569108861 /nfs/dbraw/zinc/10/88/61/569108861.db2.gz FWRDBKAVOBADDF-UHFFFAOYSA-N 0 0 411.502 4.900 10 0 HJAERN COC(=O)[C@H](c1ccccc1F)[C@@H]1C=C[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C1 ZINC000037340999 569250907 /nfs/dbraw/zinc/25/09/07/569250907.db2.gz SKIOVZKPKMBIRL-JUXOCIIHSA-N 0 0 409.501 4.755 10 0 HJAERN O=C(NCCNc1nc(-c2ccccc2)nc2ccccc21)Nc1ccc(F)cc1F ZINC000037383886 569295121 /nfs/dbraw/zinc/29/51/21/569295121.db2.gz MOPOEMUNNGFKHA-UHFFFAOYSA-N 0 0 419.435 4.809 10 0 HJAERN Cc1nn(C)c2nc(O[C@@H](C)C(=O)NCCC3=CCCCC3)cc(-c3ccccc3)c12 ZINC000045992130 527684173 /nfs/dbraw/zinc/68/41/73/527684173.db2.gz KYGMEFOKOCNRCQ-SFHVURJKSA-N 0 0 418.541 4.718 10 0 HJAERN Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cccs2)cc1 ZINC000003000836 557439787 /nfs/dbraw/zinc/43/97/87/557439787.db2.gz WUNDWIYWAURKTK-UHFFFAOYSA-N 0 0 418.518 4.780 10 0 HJAERN CCOc1ccc(NC(=O)Nc2ncn(Cc3c(Cl)cccc3Cl)n2)cc1 ZINC000020176854 558343982 /nfs/dbraw/zinc/34/39/82/558343982.db2.gz HAVOIJHBSTXSGP-UHFFFAOYSA-N 0 0 406.273 4.676 10 0 HJAERN O=C(N[C@H](c1nnc(-c2ccccc2)o1)c1ccc(F)cc1)c1c(F)cccc1F ZINC000033048661 558760358 /nfs/dbraw/zinc/76/03/58/558760358.db2.gz YLGGYPUMFHUPLS-IBGZPJMESA-N 0 0 409.367 4.673 10 0 HJAERN CCOC(=O)C1C(c2ccccc2)=NC(=S)N[C@@H]1c1cc(Cl)ccc1OCC ZINC000038535121 558812679 /nfs/dbraw/zinc/81/26/79/558812679.db2.gz GWOVDEFJPYQEOA-LJQANCHMSA-N 0 0 416.930 4.643 10 0 HJAERN Cc1nc2c(C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)cnn2c(C)c1Cc1ccc(F)cc1 ZINC000020681344 568640123 /nfs/dbraw/zinc/64/01/23/568640123.db2.gz NPOBFDODWBNDPW-DOQJBMMISA-N 0 0 408.521 4.631 10 0 HJAERN O=C([O-])c1cc(NCC2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc2ccccc21 ZINC000021715320 568749453 /nfs/dbraw/zinc/74/94/53/568749453.db2.gz NYTDIRKCBWNNCL-UHFFFAOYSA-N 0 0 409.917 4.911 10 0 HJAERN Cc1nnc(-c2cc(C(C)(C)C)n(-c3ccc(C(=O)NC4CCCCC4)cc3)n2)o1 ZINC000023326287 568825281 /nfs/dbraw/zinc/82/52/81/568825281.db2.gz NEOXNNQDSUEPJF-UHFFFAOYSA-N 0 0 407.518 4.591 10 0 HJAERN Cc1nn(-c2nc3ccccc3[nH]2)c2c1[C@@H](c1sc(Cl)cc1Cl)CC(=O)N2 ZINC000015868322 569017029 /nfs/dbraw/zinc/01/70/29/569017029.db2.gz YWYLOZRHOSCCSV-VIFPVBQESA-N 0 0 418.309 4.899 10 0 HJAERN COc1cc(OC)c([C@@H]2c3c(c(OC)cc(OC)c3OC)C=C(C)[C@H]2C)cc1OC ZINC000001531927 569049148 /nfs/dbraw/zinc/04/91/48/569049148.db2.gz MWJAXRZVJODRGN-JLCFBVMHSA-N 0 0 414.498 4.923 10 0 HJAERN COc1ccc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-] ZINC000048545211 569358551 /nfs/dbraw/zinc/35/85/51/569358551.db2.gz UFNBPRCOBRXKJJ-XVNBXDOJSA-N 0 0 400.740 4.928 10 0 HJAERN CSc1ncc2c(=O)n(-c3c(Cl)cccc3Cl)cc(Br)c2n1 ZINC000616573699 571315257 /nfs/dbraw/zinc/31/52/57/571315257.db2.gz HDPVWHHFUSRXQA-UHFFFAOYSA-N 0 0 417.115 4.572 10 0 HJAERN CCN(CC)C(=O)c1cc2c3ccccc3[nH]c2c(-c2ccc(C(F)(F)F)cc2)n1 ZINC000238853324 520544229 /nfs/dbraw/zinc/54/42/29/520544229.db2.gz JAYPGWJFZXXKTH-UHFFFAOYSA-N 0 0 411.427 5.884 10 0 HJAERN CCN(Cc1ccccc1)C(=O)C[C@@H](c1cccs1)N1Cc2ccccc2C1=O ZINC000020560973 521361162 /nfs/dbraw/zinc/36/11/62/521361162.db2.gz JBRDLJNFRFIYGO-NRFANRHFSA-N 0 0 404.535 4.884 10 0 HJAERN Cc1nn(C)c(C)c1NC(=O)c1ccccc1NC(=O)c1c(Cl)cccc1Cl ZINC000001024028 557144445 /nfs/dbraw/zinc/14/44/45/557144445.db2.gz HWOYIKILNRKGJF-UHFFFAOYSA-N 0 0 417.296 4.848 10 0 HJAERN COc1ccc(-c2n[nH]c(C3CCOCC3)c2NC(=O)C2CCCCC2)cc1OC ZINC000034793980 557470454 /nfs/dbraw/zinc/47/04/54/557470454.db2.gz ZVRNUVILCRQQJG-UHFFFAOYSA-N 0 0 413.518 4.507 10 0 HJAERN COc1ccc([C@@H]2c3cc4c(cc3O[C@]3([NH+]5CCCC5)CCCC[C@H]23)OCO4)cc1 ZINC000005554799 557661840 /nfs/dbraw/zinc/66/18/40/557661840.db2.gz OAUAZSARWXLTBO-NIJXNBFTSA-N 0 0 407.510 4.931 10 0 HJAERN CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2ccccc2o1 ZINC000008784821 557808585 /nfs/dbraw/zinc/80/85/85/557808585.db2.gz AOWLKEPUDMMLRW-ZDUSSCGKSA-N 0 0 417.494 4.801 10 0 HJAERN COc1ccc(NC(=O)N2CCc3nc(-c4ccc(C)cc4)sc3C2)cc1OC ZINC000064868055 558533494 /nfs/dbraw/zinc/53/34/94/558533494.db2.gz CFSQYRLVJIAIOW-UHFFFAOYSA-N 0 0 409.511 4.726 10 0 HJAERN CC(C)CNC(=O)C1(c2ccc(NC(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000035512439 558793089 /nfs/dbraw/zinc/79/30/89/558793089.db2.gz JWAZBBCIOLFPFM-UHFFFAOYSA-N 0 0 415.331 4.505 10 0 HJAERN O=c1/c(=C\c2ccc(-c3ccccc3)cc2)sc2nc(-c3ccc(Cl)cc3)nn12 ZINC000048513259 558845664 /nfs/dbraw/zinc/84/56/64/558845664.db2.gz MZMOURCXKXBLPA-XSFVSMFZSA-N 0 0 415.905 4.686 10 0 HJAERN O=C(c1cnc2ccccn12)N1CCC[C@H](CCc2cccc(C(F)(F)F)c2)C1 ZINC000071752729 558909381 /nfs/dbraw/zinc/90/93/81/558909381.db2.gz CPSRUBXDUHCHST-QGZVFWFLSA-N 0 0 401.432 4.838 10 0 HJAERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43CO)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 ZINC000118912714 559205082 /nfs/dbraw/zinc/20/50/82/559205082.db2.gz HPNPWGLKVZAMPM-GPTMTGTBSA-N 0 0 410.554 4.508 10 0 HJAERN CC1=C(C)C(=O)N(C[C@@H]2C=C(C)[C@H](Cc3nc4cc(C)ccc4[nH]3)C[C@H]2C(C)C)C1=O ZINC000072320787 560077880 /nfs/dbraw/zinc/07/78/80/560077880.db2.gz WDKKSTLUZNHEID-ACRUOGEOSA-N 0 0 419.569 4.974 10 0 biogenic HJAERN COc1cc(-c2nc(CN3CCC[C@H](C(=O)c4cccs4)C3)c(C)o2)ccc1F ZINC000020203115 568594083 /nfs/dbraw/zinc/59/40/83/568594083.db2.gz MGVWXIXEXLUYQA-INIZCTEOSA-N 0 0 414.502 4.954 10 0 HJAERN CCn1c(C(=O)NCc2ccccc2)cc2cc(NC(=O)c3cccs3)ccc21 ZINC000096275523 568714487 /nfs/dbraw/zinc/71/44/87/568714487.db2.gz WCMFNJUBZDQAQO-UHFFFAOYSA-N 0 0 403.507 4.905 10 0 HJAERN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@](O)(CC(C)(C)O)[C@]4(C)CC[C@H]32)C1 ZINC000253610378 568755195 /nfs/dbraw/zinc/75/51/95/568755195.db2.gz MANYCPRWQSPOJT-HXMBAQKSSA-N 0 0 404.591 4.773 10 0 HJAERN CCOc1ccccc1CNC(=O)c1cc(N2CCC[C@H](C)C2)nc2ccccc21 ZINC000023322935 568825275 /nfs/dbraw/zinc/82/52/75/568825275.db2.gz VQEBQJPRTXHIGZ-SFHVURJKSA-N 0 0 403.526 4.800 10 0 HJAERN CCCCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCC(=O)N2Cc2ccc(C)cc2)cc1 ZINC000004711826 568931131 /nfs/dbraw/zinc/93/11/31/568931131.db2.gz ZOWLGYPTBIZRHY-XXBNENTESA-N 0 0 408.542 4.542 10 0 HJAERN Cc1ccc(CSc2nc3ccc(C(=O)NCCCOC(C)C)cc3n2C)cc1 ZINC000006748622 569041742 /nfs/dbraw/zinc/04/17/42/569041742.db2.gz DKWQXHBXWPPIMF-UHFFFAOYSA-N 0 0 411.571 4.719 10 0 HJAERN Cc1oc(-c2cccs2)nc1CN1C(=O)[C@](O)(c2cccc(F)c2)c2ccccc21 ZINC000065155365 569188136 /nfs/dbraw/zinc/18/81/36/569188136.db2.gz PSPMRGGKTADEGP-QHCPKHFHSA-N 0 0 420.465 4.633 10 0 HJAERN O=C(Nc1ccc(N2CCCN(Cc3cccc(F)c3)C2=O)cc1)c1ccccc1 ZINC000037543572 569305399 /nfs/dbraw/zinc/30/53/99/569305399.db2.gz OQHBNXORWKKLJC-UHFFFAOYSA-N 0 0 403.457 4.910 10 0 HJAERN COc1ccc(CNC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1 ZINC000048545780 569358592 /nfs/dbraw/zinc/35/85/92/569358592.db2.gz ABIMYQNKLLAINF-RVDMUPIBSA-N 0 0 403.478 4.612 10 0 HJAERN O=C(/N=c1/sc2ccccc2n1C[C@H](O)c1ccc(Cl)cc1)c1ccccc1 ZINC000048554570 569358960 /nfs/dbraw/zinc/35/89/60/569358960.db2.gz YIMFEJBKCNUSCM-DRGFOCDESA-N 0 0 408.910 4.831 10 0 HJAERN CNc1nc2ccccc2c(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)n1 ZINC000045260462 522687625 /nfs/dbraw/zinc/68/76/25/522687625.db2.gz PIROHBFQHMKAPE-UHFFFAOYSA-N 0 0 418.888 4.584 10 0 HJAERN Cc1ccc(N2C(=S)N=NC2CSCC(=O)N(c2ccccc2)C(C)C)cc1 ZINC000040544200 525896928 /nfs/dbraw/zinc/89/69/28/525896928.db2.gz PXRWIVCMJBGGPI-UHFFFAOYSA-N 0 0 412.584 4.539 10 0 HJAERN COC(=O)[C@H](c1ccccc1F)[C@@H]1C=C[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)C1 ZINC000022637347 557313818 /nfs/dbraw/zinc/31/38/18/557313818.db2.gz SKIOVZKPKMBIRL-LZNRXBQRSA-N 0 0 409.501 4.755 10 0 HJAERN CSc1nnc(CNC(=O)C2(c3ccccc3)CCCCC2)n1-c1ccc(F)cc1 ZINC000015005665 558699124 /nfs/dbraw/zinc/69/91/24/558699124.db2.gz JXGLSXZOXKGRFK-UHFFFAOYSA-N 0 0 424.545 4.647 10 0 HJAERN CC[C@@H]1Oc2ccc(NC(=O)c3ccccc3OC)cc2CN(C2CCCCC2)C1=O ZINC000035883654 558795533 /nfs/dbraw/zinc/79/55/33/558795533.db2.gz LLRNLFPPOZEROM-NRFANRHFSA-N 0 0 422.525 4.780 10 0 HJAERN COc1cccc(C(=O)N2CCN([C@H](c3ccccc3)c3ccc(C)cc3)CC2)c1 ZINC000023316089 559116896 /nfs/dbraw/zinc/11/68/96/559116896.db2.gz HIHODJGVEICHRJ-RUZDIDTESA-N 0 0 400.522 4.551 10 0 HJAERN Cc1cc(C=O)cc2c1OCCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 ZINC000725259003 559162492 /nfs/dbraw/zinc/16/24/92/559162492.db2.gz BEOIISWUMRFDFQ-UHFFFAOYSA-N 0 0 413.473 4.951 10 0 HJAERN COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1 ZINC000023335556 559172354 /nfs/dbraw/zinc/17/23/54/559172354.db2.gz WWWKYJJVUKKRMI-UHFFFAOYSA-N 0 0 406.869 4.782 10 0 HJAERN O=C(c1ccc(N2CCCC2=O)cc1)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 ZINC000015007385 560537999 /nfs/dbraw/zinc/53/79/99/560537999.db2.gz BMRAAUNZRGCOLT-UHFFFAOYSA-N 0 0 418.537 4.797 10 0 HJAERN Cc1ccc(Cn2c3nnc(-c4c[nH]c5ccccc45)n3c3ccccc3c2=O)cc1 ZINC000006781176 568459220 /nfs/dbraw/zinc/45/92/20/568459220.db2.gz GKXSZQZTFJTPOP-UHFFFAOYSA-N 0 0 405.461 4.549 10 0 HJAERN COC(=O)c1ccc(CN2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)cc1 ZINC000014977642 568515999 /nfs/dbraw/zinc/51/59/99/568515999.db2.gz OXOZFEKMHBECNX-UHFFFAOYSA-N 0 0 423.534 4.913 10 0 HJAERN CC(=O)Nc1cccc(NC(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)c1 ZINC000002939941 568818974 /nfs/dbraw/zinc/81/89/74/568818974.db2.gz LOJSMIYRRHPZQS-UHFFFAOYSA-N 0 0 412.445 4.979 10 0 HJAERN CCCN(CCC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2c(C)cccc2CC)c1 ZINC000003031293 568844571 /nfs/dbraw/zinc/84/45/71/568844571.db2.gz SFBUREORFQYLGY-UHFFFAOYSA-N 0 0 420.550 4.760 10 0 HJAERN CCCCOc1ccc([C@H](C)NC(=O)[C@H]2CCC(=O)N2Cc2ccc(C)cc2)cc1 ZINC000004711831 568931240 /nfs/dbraw/zinc/93/12/40/568931240.db2.gz ZOWLGYPTBIZRHY-WMZHIEFXSA-N 0 0 408.542 4.542 10 0 HJAERN C[C@@H](Cc1ccco1)NC(=O)c1cccc(NC(=O)c2nsc3ccccc32)c1 ZINC000035447592 569037442 /nfs/dbraw/zinc/03/74/42/569037442.db2.gz DOPGIFMLWHLFIR-AWEZNQCLSA-N 0 0 405.479 4.503 10 0 HJAERN COc1cccc(-c2cn3c4ccc(C(=O)NCc5ccco5)cc4sc3n2)c1 ZINC000006748728 569108767 /nfs/dbraw/zinc/10/87/67/569108767.db2.gz LGFRCFISDOVVRC-UHFFFAOYSA-N 0 0 403.463 4.748 10 0 HJAERN C[C@H](NC(=O)[C@@H]1COc2ccc(NC(=O)c3ccc(F)cc3)cc2C1)c1ccccc1 ZINC000065081853 569172469 /nfs/dbraw/zinc/17/24/69/569172469.db2.gz XDEPHKUNSTYWNX-JXFKEZNVSA-N 0 0 418.468 4.507 10 0 HJAERN COc1cc2c(cc1OC)[C@@H](CC(C)=O)N(C)c1c3cc4c(cc3ccc1-2)OCO4 ZINC000013304753 569254719 /nfs/dbraw/zinc/25/47/19/569254719.db2.gz OLYNXAXGZUKQDD-LJQANCHMSA-N 0 0 405.450 4.723 10 0 biogenic HJAERN CC(C)=CCn1c(C(=O)NCCc2ccccn2)cc2scc(Br)c21 ZINC000037542208 569305060 /nfs/dbraw/zinc/30/50/60/569305060.db2.gz LFWYAPXIWFATLI-UHFFFAOYSA-N 0 0 418.360 4.799 10 0 HJAERN COc1cc(/C=C/C(=O)NCCc2ccncc2)ccc1OCc1ccc(Cl)cc1 ZINC000048545634 569358587 /nfs/dbraw/zinc/35/85/87/569358587.db2.gz LVJQBYBCOSIIEU-WEVVVXLNSA-N 0 0 422.912 4.695 10 0 HJAERN CCn1cc([C@H](CC(=O)N2CCN(CC)CC2)c2ccc(C)cc2)c2ccccc21 ZINC000035872126 571317108 /nfs/dbraw/zinc/31/71/08/571317108.db2.gz GRKNORSAFZWCAQ-HSZRJFAPSA-N 0 0 403.570 4.656 10 0 HJAERN COc1cc(OC)c([C@H]2c3c(c(OC)cc(OC)c3OC)C=C(C)[C@H]2C)cc1OC ZINC000006469330 291276652 /nfs/dbraw/zinc/27/66/52/291276652.db2.gz MWJAXRZVJODRGN-PEBXRYMYSA-N 0 0 414.498 4.923 10 0 biogenic,in-vitro HJAERN O=C(/C=C\c1ccc2ccccc2c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000033591483 132227832 /nfs/dbraw/zinc/22/78/32/132227832.db2.gz FTVXKKXQVMYXDO-POHAHGRESA-N 0 0 411.427 4.616 10 0 HJAERN COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1 ZINC000016837469 132464259 /nfs/dbraw/zinc/46/42/59/132464259.db2.gz GCODUKYACWXVLV-UHFFFAOYSA-N 0 0 416.477 4.549 10 0 HJAERN COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ocnc2C)c(C)c1C ZINC000020599004 525437658 /nfs/dbraw/zinc/43/76/58/525437658.db2.gz LHGOOXYFFRDDOX-QHCPKHFHSA-N 0 0 415.493 4.878 10 0 HJAERN COc1ccc2c(c1OC)[C@@H](CC(C)=O)N(C)c1c-2ccc2cc3c(cc21)OCO3 ZINC000000900904 525614272 /nfs/dbraw/zinc/61/42/72/525614272.db2.gz VGTQLFWIJIABSU-GOSISDBHSA-N 0 0 405.450 4.723 10 0 biogenic,in-vitro HJAERN O=C(NC1CCCCCC1)[C@H]1CC=CC[C@@H]1C(=O)OCC(Cl)=C(Cl)Cl ZINC000005480342 557656602 /nfs/dbraw/zinc/65/66/02/557656602.db2.gz RFDMXJHAVMKBKT-KBPBESRZSA-N 0 0 408.753 4.837 10 0 HJAERN COc1ccc(NC(=S)N(Cc2ccncc2)Cc2ccc(C)cc2)c(OC)c1 ZINC000020367085 558358492 /nfs/dbraw/zinc/35/84/92/558358492.db2.gz RYSKAVCZLMNFNF-UHFFFAOYSA-N 0 0 407.539 4.806 10 0 HJAERN CC[C@H]1Oc2ccc(NC(=O)c3ccccc3OC)cc2CN(C2CCCCC2)C1=O ZINC000035883652 558795643 /nfs/dbraw/zinc/79/56/43/558795643.db2.gz LLRNLFPPOZEROM-OAQYLSRUSA-N 0 0 422.525 4.780 10 0 HJAERN CCCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)C(C)(C)C)CC2 ZINC000037602416 558805665 /nfs/dbraw/zinc/80/56/65/558805665.db2.gz USUOWTNLDHOSHW-MBSDFSHPSA-N 0 0 422.569 4.500 10 0 HJAERN C[C@]12CC[C@@H](C3=CC(=O)NC3=O)[C@]1(C)CC[C@H]1C2=CC[C@H]2C(C)(C)C(=O)CC[C@]12C ZINC000072126028 559147194 /nfs/dbraw/zinc/14/71/94/559147194.db2.gz MBOKEBRRTSUMOO-CVRFEKSNSA-N 0 0 409.570 4.744 10 0 in-vitro HJAERN Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3cc(F)ccc3F)C2)n1 ZINC000012053508 560887920 /nfs/dbraw/zinc/88/79/20/560887920.db2.gz ONQICTDCXRVMSB-INIZCTEOSA-N 0 0 411.427 4.889 10 0 HJAERN Cc1ccc2c(=O)c(C(=O)c3ccc(F)cc3)cn(Cc3cccc(Cl)c3)c2n1 ZINC000046053823 568425613 /nfs/dbraw/zinc/42/56/13/568425613.db2.gz SCMREPCLQYRFKB-UHFFFAOYSA-N 0 0 406.844 4.777 10 0 HJAERN COc1cccc(-c2cc(C3CCN(C(=O)Nc4cc(F)cc(F)c4)CC3)[nH]n2)c1 ZINC000096386835 568694134 /nfs/dbraw/zinc/69/41/34/568694134.db2.gz MHBHASVHZDOLOQ-UHFFFAOYSA-N 0 0 412.440 4.775 10 0 HJAERN CCO[C@@H](c1ccccc1)c1ccc2c(c1)CN(C(=O)c1cccc(F)c1)CCO2 ZINC000014992210 568719801 /nfs/dbraw/zinc/71/98/01/568719801.db2.gz ZJMKFNVNBDUHID-DEOSSOPVSA-N 0 0 405.469 4.986 10 0 HJAERN CCCCOc1ccc([C@@H](C)NC(=O)[C@H]2CCC(=O)N2Cc2ccc(C)cc2)cc1 ZINC000004711829 568931159 /nfs/dbraw/zinc/93/11/59/568931159.db2.gz ZOWLGYPTBIZRHY-AUSIDOKSSA-N 0 0 408.542 4.542 10 0 HJAERN CCc1ccccc1NC(=O)CCCn1nc(C)c2sc3ccccc3c2c1=O ZINC000006799406 569042823 /nfs/dbraw/zinc/04/28/23/569042823.db2.gz OXUQTFCNTWVUNF-UHFFFAOYSA-N 0 0 405.523 4.901 10 0 HJAERN COC(=O)CC1=CC(S[C@H](C)C(=O)Nc2cccc(C)c2)=Nc2ccccc2N1 ZINC000064869626 569112259 /nfs/dbraw/zinc/11/22/59/569112259.db2.gz PZACJGSUTHVLNS-OAHLLOKOSA-N 0 0 409.511 4.658 10 0 HJAERN Cc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C(=O)N[C@@H](C)c2ccccc2)CO3)cc1 ZINC000065081723 569172355 /nfs/dbraw/zinc/17/23/55/569172355.db2.gz SVMGVYOKSCMFFQ-PGRDOPGGSA-N 0 0 414.505 4.676 10 0 HJAERN C[C@H](NC(=O)[C@H]1COc2ccc(NC(=O)c3ccc(F)cc3)cc2C1)c1ccccc1 ZINC000065081849 569172462 /nfs/dbraw/zinc/17/24/62/569172462.db2.gz XDEPHKUNSTYWNX-OXJNMPFZSA-N 0 0 418.468 4.507 10 0 HJAERN CCOc1ccccc1NC(=O)Nc1cccc(-c2ccc(N3CCCC3)nn2)c1 ZINC000013609193 569256690 /nfs/dbraw/zinc/25/66/90/569256690.db2.gz FNPIHFNFFZNAPY-UHFFFAOYSA-N 0 0 403.486 4.787 10 0 HJAERN CC(F)(F)c1n[nH]c(I)c1-c1ccc(Br)cc1 ZINC000675076456 569263080 /nfs/dbraw/zinc/26/30/80/569263080.db2.gz NXFIMEWEDCFXEX-UHFFFAOYSA-N 0 0 413.003 4.556 10 0 HJAERN CCOC(=O)/C(C#N)=C/c1cccc(OC)c1OCc1ccc(Br)cc1 ZINC000048545126 569358584 /nfs/dbraw/zinc/35/85/84/569358584.db2.gz PWDBGBRKTCKCGI-LFIBNONCSA-N 0 0 416.271 4.507 10 0 HJAERN Cc1nc2ccccc2c2oc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc21 ZINC000004901889 132292387 /nfs/dbraw/zinc/29/23/87/132292387.db2.gz QXISOWNLRLWLQX-UHFFFAOYSA-N 0 0 405.885 4.905 10 0 HJAERN COc1ccc(NC(=O)CSc2cc(Cl)nc3ccc(C)cc32)c(OC)c1 ZINC000020105230 524506351 /nfs/dbraw/zinc/50/63/51/524506351.db2.gz WUKFHODFWDCSEN-UHFFFAOYSA-N 0 0 402.903 4.945 10 0 HJAERN Cc1ccc(C(=O)N(C)CCc2noc(COc3ccc(Cl)cc3Cl)n2)cc1 ZINC000032961023 526058441 /nfs/dbraw/zinc/05/84/41/526058441.db2.gz NGFVCXQFAQMZLN-UHFFFAOYSA-N 0 0 420.296 4.579 10 0 HJAERN Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)c(Cl)c1 ZINC000006478154 557704431 /nfs/dbraw/zinc/70/44/31/557704431.db2.gz ZKFFEANXBWFEIY-MRXNPFEDSA-N 0 0 418.946 4.755 10 0 HJAERN COc1ccc(C(=O)c2cc(Cl)ccc2I)c(Cl)c1 ZINC000234966702 558330612 /nfs/dbraw/zinc/33/06/12/558330612.db2.gz XLVNXYPWKBGYFU-UHFFFAOYSA-N 0 0 407.034 4.838 10 0 HJAERN O=C(Cc1ccccc1Cl)N[C@@H](c1nnc(-c2ccccc2)o1)c1ccc(F)cc1 ZINC000033266256 558763110 /nfs/dbraw/zinc/76/31/10/558763110.db2.gz LVWOZDYWCVEIRO-OAQYLSRUSA-N 0 0 421.859 4.977 10 0 HJAERN CCCc1[nH]nc(-c2cccc(OC)c2)c1NC(=O)Nc1cc(OC)cc(OC)c1 ZINC000034796741 558783902 /nfs/dbraw/zinc/78/39/02/558783902.db2.gz UWGGMISOPDPKAW-UHFFFAOYSA-N 0 0 410.474 4.699 10 0 HJAERN O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(-c2ccsc2)cc1 ZINC000069593460 558878312 /nfs/dbraw/zinc/87/83/12/558878312.db2.gz BVTRTLMSQGXWAK-UHFFFAOYSA-N 0 0 411.958 4.829 10 0 HJAERN Cc1cccc(C(=O)N2CCC(COc3ccccc3C(=O)N3CCCCC3)CC2)c1 ZINC000033310337 559053929 /nfs/dbraw/zinc/05/39/29/559053929.db2.gz DWIYVZWGHMOPOJ-UHFFFAOYSA-N 0 0 420.553 4.552 10 0 HJAERN CN(C)Cc1c2cc(Br)c(Br)cc2n(C)c1Br ZINC000014769643 560226072 /nfs/dbraw/zinc/22/60/72/560226072.db2.gz GVVFGMXXWWCHIS-UHFFFAOYSA-N 0 0 424.962 4.527 10 0 in-vitro HJAERN CN(C)Cc1nnc([C@@H]2CCCCN2Cc2cc(C(F)(F)F)ccc2Cl)o1 ZINC000583623063 560776431 /nfs/dbraw/zinc/77/64/31/560776431.db2.gz PKJWEKCOSCMKIL-HNNXBMFYSA-N 0 0 402.848 4.531 10 0 HJAERN Cc1[nH]c2ccc(C(=O)N3CCC[C@](CO)(Cc4cccc(Cl)c4)C3)cc2c1C ZINC000014966961 568488541 /nfs/dbraw/zinc/48/85/41/568488541.db2.gz CBQSNPTXXZMZDB-DEOSSOPVSA-N 0 0 410.945 4.896 10 0 HJAERN O=S(=O)(Cc1ccc(-c2nc(-c3cccc(F)c3)no2)o1)c1ccc(Cl)s1 ZINC000096322744 568730938 /nfs/dbraw/zinc/73/09/38/568730938.db2.gz OHNJJPFEJLRFAZ-UHFFFAOYSA-N 0 0 424.862 4.825 10 0 HJAERN CCn1c2ccccc2c(C)c1-c1cc(NC(=O)c2ccc(Br)o2)n[nH]1 ZINC000096398618 568747348 /nfs/dbraw/zinc/74/73/48/568747348.db2.gz XBHCMWLWTVCBSK-UHFFFAOYSA-N 0 0 413.275 4.968 10 0 HJAERN CC[C@@H]1CCCCN1C(=O)CCCN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S ZINC000004340643 568839220 /nfs/dbraw/zinc/83/92/20/568839220.db2.gz IOHJNMCQCITKFZ-UFSZVFTQSA-N 0 0 416.612 4.768 10 0 HJAERN Cc1ccc2c(c1)N(CC(=O)Nc1ccc(C(C)C)cc1)C(=O)c1cccnc1O2 ZINC000015679974 568967027 /nfs/dbraw/zinc/96/70/27/568967027.db2.gz GHNSAMJRLQKSIW-UHFFFAOYSA-N 0 0 401.466 4.905 10 0 HJAERN O=C(C1CCC1)N(Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000006873943 569162640 /nfs/dbraw/zinc/16/26/40/569162640.db2.gz SLNBHNMUORLYDV-FQEVSTJZSA-N 0 0 400.881 4.801 10 0 HJAERN Cc1nc2c(C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)cnn2c(C)c1Cc1ccc(F)cc1 ZINC000006921396 569182513 /nfs/dbraw/zinc/18/25/13/569182513.db2.gz NPOBFDODWBNDPW-ZCCHDVMBSA-N 0 0 408.521 4.631 10 0 HJAERN COc1cccc(/C=C/C(=O)N2CCCC2)c1OCc1ccc(Br)cc1 ZINC000048545363 569358561 /nfs/dbraw/zinc/35/85/61/569358561.db2.gz BCZYEWIBXKFNJL-FMIVXFBMSA-N 0 0 416.315 4.672 10 0 HJAERN COc1ccc(-c2noc([C@@H](C)[NH2+]Cc3ccc(C(F)(F)F)cc3)c2C(=O)[O-])cc1 ZINC000096297094 291277145 /nfs/dbraw/zinc/27/71/45/291277145.db2.gz LKCCDYPZAVSBTI-GFCCVEGCSA-N 0 0 420.387 4.918 10 0 biogenic HJAERN O=C1C(=C(Cl)c2ccccc2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 ZINC000002570570 132255595 /nfs/dbraw/zinc/25/55/95/132255595.db2.gz OKDLUFIBIISKAV-UHFFFAOYSA-N 0 0 402.837 4.837 10 0 HJAERN O=C(CCCN1C(=O)[C@@H](c2ccccc2)Oc2cccnc21)Nc1ccccc1Cl ZINC000009114896 132336085 /nfs/dbraw/zinc/33/60/85/132336085.db2.gz DHJVJROENSAARE-OAQYLSRUSA-N 0 0 421.884 4.621 10 0 HJAERN COc1cc([C@@H]2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)ccc1F ZINC000020599974 522935158 /nfs/dbraw/zinc/93/51/58/522935158.db2.gz PUZLGVNMIPSEHX-XMMPIXPASA-N 0 0 404.489 4.550 10 0 HJAERN Cc1ccc(C)c(NC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1 ZINC000020579253 524132713 /nfs/dbraw/zinc/13/27/13/524132713.db2.gz WAVTUWSTXGJKNX-UHFFFAOYSA-N 0 0 401.466 4.756 10 0 HJAERN C/C=C(C(=C/COC(C)=O)\c1ccc(OC(C)=O)cc1)/c1ccc(OC(C)=O)cc1 ZINC000005132630 557637606 /nfs/dbraw/zinc/63/76/06/557637606.db2.gz IXMLDOABYANMNR-LRFLAKLXSA-N 0 0 408.450 4.587 10 0 in-vitro HJAERN COc1cccc(C2(c3cccc(OC)c3)C[C@H]2C(=O)Nc2ccccc2OC)c1 ZINC000005514711 557659053 /nfs/dbraw/zinc/65/90/53/557659053.db2.gz JCHUXWPDTZAPLJ-NRFANRHFSA-N 0 0 403.478 4.657 10 0 HJAERN O=C(c1noc2c1CCCC2)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccccc1F ZINC000011817426 558280743 /nfs/dbraw/zinc/28/07/43/558280743.db2.gz VYWCQEZUBGAXFE-XMMPIXPASA-N 0 0 415.468 4.962 10 0 HJAERN Cc1[nH]c2c(cccc2C(=O)NC[C@H]2Cc3cc(F)cc(-c4cccnc4)c3O2)c1C ZINC000011974056 558305572 /nfs/dbraw/zinc/30/55/72/558305572.db2.gz XLCUCZPVSTTYOJ-LJQANCHMSA-N 0 0 415.468 4.719 10 0 HJAERN CC[C@H]1c2cc(OC)c(OC(C)=O)cc2[C@@H](c2ccc(OC(C)=O)c(OC)c2)[C@@H]1C ZINC000034781654 558783945 /nfs/dbraw/zinc/78/39/45/558783945.db2.gz BRYNFIBJEKWEEG-UYEWZUNWSA-N 0 0 412.482 4.830 10 0 HJAERN CCc1ccccc1Nc1ccc2cc(S(=O)(=O)N3CCC(C)CC3)ccc2n1 ZINC000033250477 558919149 /nfs/dbraw/zinc/91/91/49/558919149.db2.gz QTUOSEQNMIQUKU-UHFFFAOYSA-N 0 0 409.555 4.961 10 0 HJAERN COc1cc(OC)cc(C(=O)NCc2cccc(-c3nc(-c4ccccc4)c[nH]3)c2)c1 ZINC000023442472 559174995 /nfs/dbraw/zinc/17/49/95/559174995.db2.gz FQWBHCPRJSYUME-UHFFFAOYSA-N 0 0 413.477 4.691 10 0 HJAERN O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCCCCc1ccccc1 ZINC000021045340 568659969 /nfs/dbraw/zinc/65/99/69/568659969.db2.gz MLGZAKVOAWEUDD-GOSISDBHSA-N 0 0 422.472 4.647 10 0 HJAERN CN(Cc1ccccc1)C(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12 ZINC000002937777 568818691 /nfs/dbraw/zinc/81/86/91/568818691.db2.gz MABCIZBIEXNFGJ-UHFFFAOYSA-N 0 0 404.416 4.541 10 0 HJAERN CCCN1C(=O)c2ccccc2[C@H]1Nc1ccc(C(=O)NCCc2ccccc2)cc1 ZINC000035730511 569053705 /nfs/dbraw/zinc/05/37/05/569053705.db2.gz GAYOYMLRPNRYBE-DEOSSOPVSA-N 0 0 413.521 4.636 10 0 HJAERN Cc1ccc(-c2noc(-c3cccc(S(=O)(=O)NCCC4=CCCCC4)c3)n2)cc1 ZINC000064747781 569089082 /nfs/dbraw/zinc/08/90/82/569089082.db2.gz DLSWPDMPHAEYAX-UHFFFAOYSA-N 0 0 423.538 4.881 10 0 HJAERN CC(C)(C)NC(=O)NCCNc1nc(-c2cccs2)nc2cc(Cl)ccc21 ZINC000006765808 569114721 /nfs/dbraw/zinc/11/47/21/569114721.db2.gz BAPLXNSNVKUXNJ-UHFFFAOYSA-N 0 0 403.939 4.521 10 0 HJAERN COc1ccc(-c2ncc(C(=O)Nc3ccc(F)cc3C)c(-c3ccncc3)n2)cc1 ZINC000065153951 569187695 /nfs/dbraw/zinc/18/76/95/569187695.db2.gz QIGIYNVKSVTKDO-UHFFFAOYSA-N 0 0 414.440 4.914 10 0 HJAERN CCC(C)(C)c1ccc2c(c1)N(CCCC(=O)N[C@@H](C)c1ccccc1)C(=O)CO2 ZINC000005095795 132300766 /nfs/dbraw/zinc/30/07/66/132300766.db2.gz WBSCVSVNVSRSJU-SFHVURJKSA-N 0 0 408.542 4.757 10 0 HJAERN CCCCNC(=O)c1ccccc1NC(=O)C1CCN(c2cccc(Cl)c2)CC1 ZINC000010343513 132345900 /nfs/dbraw/zinc/34/59/00/132345900.db2.gz YGWNUORENSTCFA-UHFFFAOYSA-N 0 0 413.949 4.725 10 0 HJAERN COc1cccc(C2(c3cccc(OC)c3)C[C@@H]2C(=O)Nc2ccccc2OC)c1 ZINC000005514710 557659091 /nfs/dbraw/zinc/65/90/91/557659091.db2.gz JCHUXWPDTZAPLJ-OAQYLSRUSA-N 0 0 403.478 4.657 10 0 HJAERN O=C(c1noc2c1CCCC2)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccccc1F ZINC000011817425 558280615 /nfs/dbraw/zinc/28/06/15/558280615.db2.gz VYWCQEZUBGAXFE-DEOSSOPVSA-N 0 0 415.468 4.962 10 0 HJAERN Cc1ccc(C2(c3noc(CN(C)Cc4nc5cc(F)ccc5[nH]4)n3)CCCC2)cc1 ZINC000023339808 558550265 /nfs/dbraw/zinc/55/02/65/558550265.db2.gz TWXYESSJDNMSOK-UHFFFAOYSA-N 0 0 419.504 4.886 10 0 HJAERN CCOc1ccc(-c2cn3ccn(-c4cc(C)c(Cl)cc4OC)c(=O)c3n2)cc1 ZINC000065060489 558599041 /nfs/dbraw/zinc/59/90/41/558599041.db2.gz CWCBZIIZAVIYLM-UHFFFAOYSA-N 0 0 409.873 4.521 10 0 HJAERN Cc1ccc(CNC(=O)c2cccc(Nc3ccc(-c4cccc(F)c4)nn3)c2)o1 ZINC000032997051 558758264 /nfs/dbraw/zinc/75/82/64/558758264.db2.gz OMRYKQVPPWDZSL-UHFFFAOYSA-N 0 0 402.429 4.858 10 0 HJAERN Cc1ccc(CC(=O)N[C@@H](c2nnc(-c3ccccc3)o2)c2ccc(F)cc2)cc1 ZINC000033266251 558763119 /nfs/dbraw/zinc/76/31/19/558763119.db2.gz NGTMXZZYTGLUGL-JOCHJYFZSA-N 0 0 401.441 4.632 10 0 HJAERN CCCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)C(C)(C)C)CC2 ZINC000037602417 558805690 /nfs/dbraw/zinc/80/56/90/558805690.db2.gz USUOWTNLDHOSHW-WZONZLPQSA-N 0 0 422.569 4.500 10 0 HJAERN CCOc1cc(-c2cccc(Cl)c2)nc2ccc(C(=O)N3CCC(O)CC3)cc21 ZINC000032986648 558806674 /nfs/dbraw/zinc/80/66/74/558806674.db2.gz PTWMDTIXKORRDX-UHFFFAOYSA-N 0 0 410.901 4.551 10 0 HJAERN CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2ccc(Cc3ccccc3)cc12 ZINC000048523018 558845849 /nfs/dbraw/zinc/84/58/49/558845849.db2.gz HNFATQMKQBHWDI-UHFFFAOYSA-N 0 0 413.473 4.946 10 0 HJAERN COc1ccccc1CCC(=O)N1CCOc2c(cc(-c3cccs3)cc2OC)C1 ZINC000012212143 560892332 /nfs/dbraw/zinc/89/23/32/560892332.db2.gz OLRQXYMSULGFOC-UHFFFAOYSA-N 0 0 423.534 4.786 10 0 HJAERN Cc1ccc(N2C(=O)CS[C@@H]2c2ccccc2NC(=O)COc2ccccc2)cc1 ZINC000006705065 569094809 /nfs/dbraw/zinc/09/48/09/569094809.db2.gz NAWXROJXLBPNBV-XMMPIXPASA-N 0 0 418.518 4.791 10 0 HJAERN COC(=O)[C@H](c1ccccc1F)[C@@H]1C=C[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000037341283 569251004 /nfs/dbraw/zinc/25/10/04/569251004.db2.gz KDCXYYAERMPRSU-FXHACXQTSA-N 0 0 422.283 4.764 10 0 HJAERN COc1ccc([C@H]2C[C@H](c3c(C)nn(-c4ccccc4)c3Cl)n3ncnc3N2)cc1 ZINC000007785816 569310391 /nfs/dbraw/zinc/31/03/91/569310391.db2.gz YRVWRJKZQFOIAP-RTBURBONSA-N 0 0 420.904 4.581 10 0 HJAERN COc1cc(CCC(=O)Nc2cccc(Br)c2C)cc(Cl)c1OC ZINC000048544620 569358400 /nfs/dbraw/zinc/35/84/00/569358400.db2.gz NHKHZVBTJQAFHK-UHFFFAOYSA-N 0 0 412.711 4.999 10 0 HJAERN CC[C@@H]1Oc2ccc(NC(=O)c3cccc(F)c3)cc2CN(Cc2ccccc2)C1=O ZINC000035873015 571313803 /nfs/dbraw/zinc/31/38/03/571313803.db2.gz RDCGKJQUWSZUEL-QFIPXVFZSA-N 0 0 418.468 4.778 10 0 HJAERN COc1ccc(-c2cccc(-c3ccc(NC(=O)C(C)(C)OC(C)=O)cc3)n2)cc1 ZINC000023321392 571315403 /nfs/dbraw/zinc/31/54/03/571315403.db2.gz AFWJCIQCVQWKNG-UHFFFAOYSA-N 0 0 404.466 4.704 10 0 HJAERN COc1cc(C=C2SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F ZINC000043199918 571317668 /nfs/dbraw/zinc/31/76/68/571317668.db2.gz OBBIOCQFTMNSJI-LZYBPNLTSA-N 0 0 420.368 4.702 10 0 HJAERN O=C(NCc1ccc(Br)cc1)c1cc(-c2cccc3ccccc32)n[nH]1 ZINC000044839273 526651234 /nfs/dbraw/zinc/65/12/34/526651234.db2.gz XFHQDBOFPXRSNP-UHFFFAOYSA-N 0 0 406.283 4.922 10 0 HJAERN Cc1cc(C)c(NC(=O)[C@@]2(N3CCC3=O)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(C)c1 ZINC000005242584 557641278 /nfs/dbraw/zinc/64/12/78/557641278.db2.gz ZTLLWPGTVMCZDW-QSEAXJEQSA-N 0 0 416.565 4.737 10 0 HJAERN O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)N1CC[C@@H]2CCCC[C@H]2C1 ZINC000012041913 558313033 /nfs/dbraw/zinc/31/30/33/558313033.db2.gz SGRUISYDUAOZAK-DPPGTGKWSA-N 0 0 418.581 4.850 10 0 HJAERN O=C(Nc1ccc(Cl)cc1)N(CCCN1CCOCC1)Cc1ccc(Cl)cc1 ZINC000020457707 558370741 /nfs/dbraw/zinc/37/07/41/558370741.db2.gz RFBMRUVUFDTLRS-UHFFFAOYSA-N 0 0 422.356 4.750 10 0 HJAERN CCOc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)ccc1OCc1ccc(C)cc1 ZINC000020874363 558418686 /nfs/dbraw/zinc/41/86/86/558418686.db2.gz NBMDBKFUVFUHDN-UHFFFAOYSA-N 0 0 405.494 4.961 10 0 HJAERN CCCCC(=O)Nc1ccc2c(c1)C[C@H](C(=O)N[C@H](C)CCc1ccccc1)CO2 ZINC000065082226 558611481 /nfs/dbraw/zinc/61/14/81/558611481.db2.gz NSFYNDPOGDFSOG-NQIIRXRSSA-N 0 0 408.542 4.504 10 0 HJAERN CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)[C@@H]2C[C@@H]4C=C[C@H]2C4)C3)c1 ZINC000014882329 558676457 /nfs/dbraw/zinc/67/64/57/558676457.db2.gz DJFXZRRXARAFKU-GKBFQHABSA-N 0 0 419.496 4.636 10 0 HJAERN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2cccs2)s1 ZINC000048544556 558845826 /nfs/dbraw/zinc/84/58/26/558845826.db2.gz DISKCXASNOKFRR-UHFFFAOYSA-N 0 0 417.552 4.838 10 0 HJAERN Nc1cc(Br)ccc1-c1ccc(Br)cc1N(S)S ZINC000095944479 559089366 /nfs/dbraw/zinc/08/93/66/559089366.db2.gz CWLAQBILLDBMEQ-UHFFFAOYSA-N 0 0 406.168 4.957 10 0 HJAERN COc1ccc(-c2ccc3nc(-c4c(O)cccc4OC)oc3c2)c(OC)c1OC ZINC000023458268 559175561 /nfs/dbraw/zinc/17/55/61/559175561.db2.gz FPVDSSQBNFTAJR-UHFFFAOYSA-N 0 0 407.422 4.902 10 0 HJAERN CCCN(C)C(=O)Cc1ccc(N(Cc2cccc(C)c2)C(=O)c2ccco2)cc1 ZINC000037557819 559255236 /nfs/dbraw/zinc/25/52/36/559255236.db2.gz LORMLINWIKZXRJ-UHFFFAOYSA-N 0 0 404.510 4.846 10 0 HJAERN Cc1c(Cl)cccc1NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O ZINC000020531190 568627122 /nfs/dbraw/zinc/62/71/22/568627122.db2.gz QJVQBMLGAOLGKD-QFIPXVFZSA-N 0 0 404.897 4.854 10 0 HJAERN CCCCN(CCc1nc(-c2cccc(OC)c2)no1)C(=O)CCc1ccccc1 ZINC000096276076 568670555 /nfs/dbraw/zinc/67/05/55/568670555.db2.gz YXDXFOORAZXKIY-UHFFFAOYSA-N 0 0 407.514 4.549 10 0 HJAERN CCOc1ccccc1CNC(=O)c1cc(N2CCC[C@@H](C)C2)nc2ccccc21 ZINC000023322932 568825296 /nfs/dbraw/zinc/82/52/96/568825296.db2.gz VQEBQJPRTXHIGZ-GOSISDBHSA-N 0 0 403.526 4.800 10 0 HJAERN COc1ccc(CCn2c(CO)cnc2SCc2ccc(C(F)(F)F)cc2)cc1 ZINC000004156047 568947192 /nfs/dbraw/zinc/94/71/92/568947192.db2.gz PYLMGVFQSRGNRM-UHFFFAOYSA-N 0 0 422.472 4.938 10 0 HJAERN CNC(=O)c1cc(Sc2ccc(Nc3nc4cc(Cl)ccc4[nH]3)cc2)ccn1 ZINC000085393826 568984712 /nfs/dbraw/zinc/98/47/12/568984712.db2.gz OZCAMXOAHAIBLM-UHFFFAOYSA-N 0 0 409.902 4.866 10 0 HJAERN CCN1c2cc(C)ccc2-n2cccc2C12CCN(C(=O)c1ccc(OC)cc1)CC2 ZINC000035372169 569033793 /nfs/dbraw/zinc/03/37/93/569033793.db2.gz IOVIIHGRWQJPDT-UHFFFAOYSA-N 0 0 415.537 4.766 10 0 HJAERN COCCN(Cc1ccco1)Cc1ccc(C(O)(c2ccccc2)c2ccccc2)o1 ZINC000036145497 569097959 /nfs/dbraw/zinc/09/79/59/569097959.db2.gz BKAIQMRFOHOOGE-UHFFFAOYSA-N 0 0 417.505 4.805 10 0 HJAERN COCCN(Cc1c(-c2ccccc2)noc1N1CCCC1)C(=O)c1ccccc1C ZINC000036249363 569118076 /nfs/dbraw/zinc/11/80/76/569118076.db2.gz RZKZMTYYCDBGPK-UHFFFAOYSA-N 0 0 419.525 4.539 10 0 HJAERN O=C(CC[C@H]1CCCN(C(=O)Nc2ccccc2F)C1)NCc1cccc(Cl)c1 ZINC000065136891 569183522 /nfs/dbraw/zinc/18/35/22/569183522.db2.gz XEVSGOMZRHAEDV-MRXNPFEDSA-N 0 0 417.912 4.820 10 0 HJAERN COc1cc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(F)cc1 ZINC000048545987 569358698 /nfs/dbraw/zinc/35/86/98/569358698.db2.gz DKEJISSCRXBYMU-XYOKQWHBSA-N 0 0 422.412 4.973 10 0 HJAERN Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 ZINC000008593097 571087130 /nfs/dbraw/zinc/08/71/30/571087130.db2.gz DDPLNEQTSINELF-UHFFFAOYSA-N 0 0 417.836 4.612 10 0 HJAERN CC[C@H]1Oc2ccc(NC(=O)c3cccc(F)c3)cc2CN(Cc2ccccc2)C1=O ZINC000035873012 571313686 /nfs/dbraw/zinc/31/36/86/571313686.db2.gz RDCGKJQUWSZUEL-JOCHJYFZSA-N 0 0 418.468 4.778 10 0 HJAERN CCCCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2 ZINC000003645547 132267464 /nfs/dbraw/zinc/26/74/64/132267464.db2.gz GWHIUOJXMGBFRW-UHFFFAOYSA-N 0 0 406.910 4.648 10 0 HJAERN CSCCn1c(C)c(C(=O)Nc2ccc3c(c2)OCCO3)cc1-c1ccccc1 ZINC000004390788 557551063 /nfs/dbraw/zinc/55/10/63/557551063.db2.gz FRLTUNIUGHXYLO-UHFFFAOYSA-N 0 0 408.523 4.850 10 0 HJAERN O=C(NCc1ccc(-c2nc(-c3ccc(F)cc3)c[nH]2)cc1)c1ccnc(Cl)c1 ZINC000023433474 559174424 /nfs/dbraw/zinc/17/44/24/559174424.db2.gz QYNDAERVOSRGIF-UHFFFAOYSA-N 0 0 406.848 4.861 10 0 HJAERN CCOC(C)(C)[C@@H](O)CC/C(C)=C\COc1c2ccoc2cc2oc(=O)ccc21 ZINC000514287808 560035827 /nfs/dbraw/zinc/03/58/27/560035827.db2.gz CJQYULOPIOIXTA-ZRGSNEMSSA-N 0 0 400.471 4.821 10 0 HJAERN O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCCC1=CCCCC1 ZINC000012040083 560887746 /nfs/dbraw/zinc/88/77/46/560887746.db2.gz HGWCXAQGPQLMPX-AREMUKBSSA-N 0 0 404.554 4.818 10 0 HJAERN Cc1cccc(-c2nccc(N3CCC(C(=O)Nc4cc(F)cc(F)c4)CC3)n2)c1 ZINC000096323115 568676098 /nfs/dbraw/zinc/67/60/98/568676098.db2.gz HIGDNEIOHFYTFH-UHFFFAOYSA-N 0 0 408.452 4.585 10 0 HJAERN C[C@H]1CCC[C@H](C)N1C(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000002473777 568773799 /nfs/dbraw/zinc/77/37/99/568773799.db2.gz PTUDXDWIYCQXCC-RYUDHWBXSA-N 0 0 408.449 4.880 10 0 HJAERN O=c1c2ccccc2nc(-c2ccc3ccccc3c2)n1Cc1ccc2c(c1)OCO2 ZINC000023459343 568827384 /nfs/dbraw/zinc/82/73/84/568827384.db2.gz YXXDDHKUXXBZLA-UHFFFAOYSA-N 0 0 406.441 4.994 10 0 HJAERN O=C(COc1ccccc1)Nc1nnc(SCc2cccc(Cl)c2F)s1 ZINC000006734702 569104442 /nfs/dbraw/zinc/10/44/42/569104442.db2.gz VVDDJBUUMSMXFU-UHFFFAOYSA-N 0 0 409.895 4.640 10 0 HJAERN CC(C)NC(=O)N(Cc1ccccc1)c1cccc(CC(=O)N(C)Cc2ccco2)c1 ZINC000037600359 569309131 /nfs/dbraw/zinc/30/91/31/569309131.db2.gz SIFFMMLDCCTYOS-UHFFFAOYSA-N 0 0 419.525 4.605 10 0 HJAERN COCCCN(Cc1csc(COc2ccccc2C)n1)C(=O)Cc1ccccc1 ZINC000036114881 571313814 /nfs/dbraw/zinc/31/38/14/571313814.db2.gz AVMRMEGPCROWLZ-UHFFFAOYSA-N 0 0 424.566 4.638 10 0 HJAERN COc1cccc(CN2CCCN(c3cccc(NC(=O)C4CCCC4)c3)C2=O)c1 ZINC000037543486 571314033 /nfs/dbraw/zinc/31/40/33/571314033.db2.gz BYLXIUMVRNTRBL-UHFFFAOYSA-N 0 0 407.514 4.656 10 0 HJAERN COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@@H]1O[C@H]2[C@@H](C)[C@H]1C ZINC000001584599 291276966 /nfs/dbraw/zinc/27/69/66/291276966.db2.gz RNIZTMIJCBCDBR-XJSVZPCESA-N 0 0 414.454 4.515 10 0 biogenic HJAERN O=C(CCCN1C(=O)[C@H](c2ccccc2)Oc2cccnc21)Nc1ccccc1Cl ZINC000009114897 132336057 /nfs/dbraw/zinc/33/60/57/132336057.db2.gz DHJVJROENSAARE-NRFANRHFSA-N 0 0 421.884 4.621 10 0 HJAERN Cc1c2c(c(C)c(N)c1C)[C@@H](Cn1nccc1-c1cccc3c1NCC3)C(C)(C)O2 ZINC000089210177 525933363 /nfs/dbraw/zinc/93/33/63/525933363.db2.gz CSIBDNNSPUFBJI-LJQANCHMSA-N 0 0 402.542 4.980 10 0 HJAERN Cc1[nH]c2c(cccc2C(=O)NC[C@@H]2Cc3cc(F)cc(-c4cccnc4)c3O2)c1C ZINC000011974049 558305312 /nfs/dbraw/zinc/30/53/12/558305312.db2.gz XLCUCZPVSTTYOJ-IBGZPJMESA-N 0 0 415.468 4.719 10 0 HJAERN COc1cc(-c2cc(N)n(-c3nc(-c4ccc(C)cc4)cs3)n2)cc(OC)c1OC ZINC000033413674 558768486 /nfs/dbraw/zinc/76/84/86/558768486.db2.gz WQARCJCKLIUDIT-UHFFFAOYSA-N 0 0 422.510 4.579 10 0 HJAERN COC(=O)/C=C(/OC)[C@H](C)[C@H](/C=C/c1csc(-c2csc(C(C)C)n2)n1)OC ZINC000004804547 560200018 /nfs/dbraw/zinc/20/00/18/560200018.db2.gz LRTJMINIVSPVMX-ZVJWTWILSA-N 0 0 422.572 4.758 10 0 in-vitro HJAERN Cc1nc(C)c(C(C)C)c(N2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1 ZINC000000694212 568462324 /nfs/dbraw/zinc/46/23/24/568462324.db2.gz MRHYANJKPSVTFI-UHFFFAOYSA-N 0 0 421.372 4.876 10 0 HJAERN CC(=O)Nc1cccnc1-c1ccc(C(=O)Nc2ccc(Br)cc2)cc1 ZINC000021708615 568748086 /nfs/dbraw/zinc/74/80/86/568748086.db2.gz XDDORDUPSSZNOZ-UHFFFAOYSA-N 0 0 410.271 4.722 10 0 HJAERN CSCCC(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 ZINC000012753780 568942087 /nfs/dbraw/zinc/94/20/87/568942087.db2.gz KQLDYJQUVDSKJJ-LJQANCHMSA-N 0 0 421.566 4.765 10 0 HJAERN COc1ccc(OC)c(-c2cc(CN(C(=O)c3ccccc3Cl)C3CC3)no2)c1 ZINC000036011889 569075744 /nfs/dbraw/zinc/07/57/44/569075744.db2.gz JVVUREDTSBNQEL-UHFFFAOYSA-N 0 0 412.873 4.817 10 0 HJAERN Cc1nc(SCc2ccc(C(=O)NCc3ccco3)cc2)nc(N2CCCC2)c1C ZINC000006765096 569114457 /nfs/dbraw/zinc/11/44/57/569114457.db2.gz GUIUMBGWXYXETQ-UHFFFAOYSA-N 0 0 422.554 4.509 10 0 HJAERN COC(=O)[C@H](c1ccccc1F)[C@H]1C=C[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C1 ZINC000037341000 569250891 /nfs/dbraw/zinc/25/08/91/569250891.db2.gz SKIOVZKPKMBIRL-KPLVRAHFSA-N 0 0 409.501 4.755 10 0 HJAERN CCOC(=O)c1cc(C(=O)c2cccc(Br)c2)n2cnc3ccccc3c12 ZINC000048544889 569358431 /nfs/dbraw/zinc/35/84/31/569358431.db2.gz QNTYJKOEJNSPGO-UHFFFAOYSA-N 0 0 423.266 4.658 10 0 HJAERN CCOC(=O)N1CCC(C(=O)c2ncccc2CCc2cccc(Cl)c2)CC1 ZINC000065739337 569393227 /nfs/dbraw/zinc/39/32/27/569393227.db2.gz DMIPADIONWGFNC-UHFFFAOYSA-N 0 0 400.906 4.571 10 0 in-vitro HJAERN CC(C)(C)Sc1ccc(NC(=O)N2CCC[C@@H](c3n[nH]cc3C(N)=O)C2)cc1 ZINC000328603963 569417227 /nfs/dbraw/zinc/41/72/27/569417227.db2.gz HWCQVMFMAAFRTD-CYBMUJFWSA-N 0 0 401.536 4.595 10 0 HJAERN CCOC(=O)c1[nH]c2ccccc2c1NC(=S)N1CCC(Cc2ccccc2)CC1 ZINC000085345042 521370065 /nfs/dbraw/zinc/37/00/65/521370065.db2.gz QLSYSVZOQSQEJY-UHFFFAOYSA-N 0 0 421.566 4.996 10 0 HJAERN CCNC(=O)N(Cc1ccco1)Cc1c(-c2ccccc2)noc1N1CCC(C)CC1 ZINC000036245818 521739544 /nfs/dbraw/zinc/73/95/44/521739544.db2.gz NDLACALBJPHSDK-UHFFFAOYSA-N 0 0 422.529 4.903 10 0 HJAERN COc1ccc(Cl)c(NC(=S)N(Cc2ccccc2F)C[C@@H]2CCCO2)c1 ZINC000020228978 558349884 /nfs/dbraw/zinc/34/98/84/558349884.db2.gz AHIUBHKSCSORCM-INIZCTEOSA-N 0 0 408.926 4.866 10 0 HJAERN CCCOc1c(Br)cc(CNCc2ccco2)cc1Br ZINC000020926925 558423928 /nfs/dbraw/zinc/42/39/28/558423928.db2.gz NVYWDRIZLMIYRK-UHFFFAOYSA-N 0 0 403.114 4.883 10 0 HJAERN CCCCc1nc(Cl)c2n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1C2 ZINC000035644902 558794814 /nfs/dbraw/zinc/79/48/14/558794814.db2.gz RSKIKNQMNCWQMT-UHFFFAOYSA-N 0 0 404.905 4.679 10 0 in-vitro HJAERN O=c1/c(=C/c2ccc(-c3ccccc3)cc2)sc2nc(-c3cccc(Cl)c3)nn12 ZINC000048513253 558845620 /nfs/dbraw/zinc/84/56/20/558845620.db2.gz OQPLAGQOJFVSIZ-MOSHPQCFSA-N 0 0 415.905 4.686 10 0 HJAERN CC[C@@H]1CCCCN1C(=O)CSc1ncccc1C(=O)Oc1ccccc1Cl ZINC000004676454 558888875 /nfs/dbraw/zinc/88/88/75/558888875.db2.gz XPGZPXZCYGZHLA-OAHLLOKOSA-N 0 0 418.946 4.837 10 0 HJAERN COc1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2ccc(F)cc2)c1 ZINC000023435527 559174166 /nfs/dbraw/zinc/17/41/66/559174166.db2.gz NOYXXTASLDFHAM-XMMPIXPASA-N 0 0 421.468 4.639 10 0 HJAERN COc1ccc(NC(=O)N2CCC[C@@H](C(=O)c3cc(F)ccc3OC)C2)cc1Cl ZINC000011874018 559264912 /nfs/dbraw/zinc/26/49/12/559264912.db2.gz MYJHGLJGRIJAPT-CYBMUJFWSA-N 0 0 420.868 4.623 10 0 HJAERN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@](O)(CC(C)(C)O)[C@@]4(C)CC[C@H]32)C1 ZINC000253374351 568753870 /nfs/dbraw/zinc/75/38/70/568753870.db2.gz MANYCPRWQSPOJT-XTKXXMFCSA-N 0 0 404.591 4.773 10 0 HJAERN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@](O)(CC(C)(C)O)[C@]4(C)CC[C@H]32)C1 ZINC000253610377 568755229 /nfs/dbraw/zinc/75/52/29/568755229.db2.gz MANYCPRWQSPOJT-FFBGOSLXSA-N 0 0 404.591 4.773 10 0 HJAERN O=C(Nc1ccc2c(c1)CCC2)c1ccc2c(c1)[nH]c(=S)n(-c1ccccc1)c2=O ZINC000003630384 568921230 /nfs/dbraw/zinc/92/12/30/568921230.db2.gz WOSLLOQVJXLURE-UHFFFAOYSA-N 0 0 413.502 4.789 10 0 HJAERN CC1=C(C#N)[C@@H](c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C2=C(CCCC2=O)N1 ZINC000048534468 569358457 /nfs/dbraw/zinc/35/84/57/569358457.db2.gz LXTXJPSMWHOONR-FQEVSTJZSA-N 0 0 409.829 5.000 10 0 HJAERN CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1N1C(=O)C=CC1=O ZINC000027548191 569372105 /nfs/dbraw/zinc/37/21/05/569372105.db2.gz GVEMARZGHYBMMK-UHFFFAOYSA-N 0 0 411.763 4.979 10 0 HJAERN Nc1c(C(=O)Nc2cccc(F)c2)c2ccccn2c1C(=O)c1ccc(Cl)cc1 ZINC000009408802 571255599 /nfs/dbraw/zinc/25/55/99/571255599.db2.gz ZHAABPXOJGHXQJ-UHFFFAOYSA-N 0 0 407.832 4.797 10 0 HJAERN O=C(NCc1ccco1)[C@@H]1CC[C@@H](c2ccc(F)cc2)N(C(=O)Nc2ccccc2)C1 ZINC000037278022 571313929 /nfs/dbraw/zinc/31/39/29/571313929.db2.gz RBMKWXIXQUAXHG-GCJKJVERSA-N 0 0 421.472 4.720 10 0 HJAERN CCC(C)(C)c1ccc2c(c1)N(CCCC(=O)N[C@H](C)c1ccccc1)C(=O)CO2 ZINC000005095796 132300768 /nfs/dbraw/zinc/30/07/68/132300768.db2.gz WBSCVSVNVSRSJU-GOSISDBHSA-N 0 0 408.542 4.757 10 0 HJAERN CCc1ccccc1NC(=O)CCCN1c2ncccc2O[C@H](c2ccccc2)C1=O ZINC000015677898 132462035 /nfs/dbraw/zinc/46/20/35/132462035.db2.gz RWMXXFFCOKDEJX-HSZRJFAPSA-N 0 0 415.493 4.530 10 0 HJAERN O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(-c2cnc3ccccc3c2)c1 ZINC000033140140 132777300 /nfs/dbraw/zinc/77/73/00/132777300.db2.gz KYUVWSYYCIHHCH-UHFFFAOYSA-N 0 0 409.489 4.991 10 0 HJAERN CCOc1ccc(-c2csc(-n3c(C)ncc3NC(=O)Cc3ccccc3)n2)cc1 ZINC000032641675 520811626 /nfs/dbraw/zinc/81/16/26/520811626.db2.gz OIRMSFRSKKVWIS-UHFFFAOYSA-N 0 0 418.522 4.884 10 0 HJAERN COc1cccc(CN2CCCN(c3ccc(NC(=O)c4ccccc4)cc3)C2=O)c1 ZINC000040412556 525938969 /nfs/dbraw/zinc/93/89/69/525938969.db2.gz POVQALOXEQPRJZ-UHFFFAOYSA-N 0 0 415.493 4.780 10 0 HJAERN CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)c1C ZINC000005054065 557631387 /nfs/dbraw/zinc/63/13/87/557631387.db2.gz HMBJEAFCTHHWEY-WWMYMODYSA-N 0 0 410.558 4.890 10 0 HJAERN C=CC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(OCC)cc3)sc2c1 ZINC000005718756 557670341 /nfs/dbraw/zinc/67/03/41/557670341.db2.gz NASNSKRAAIWQHJ-UHFFFAOYSA-N 0 0 413.524 4.550 10 0 HJAERN Cc1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)c3cccc(-c4ccco4)c3)C2)o1 ZINC000011753738 558272549 /nfs/dbraw/zinc/27/25/49/558272549.db2.gz UDKZEQZAPNIFMY-LJQANCHMSA-N 0 0 420.509 4.797 10 0 HJAERN O=c1/c(=C/c2ccc(-c3ccccc3)cc2)sc2nc(-c3ccccc3Cl)nn12 ZINC000048513256 558845654 /nfs/dbraw/zinc/84/56/54/558845654.db2.gz RBFZYMFHXNFXSL-ZHZULCJRSA-N 0 0 415.905 4.686 10 0 HJAERN CN(C)Cc1nnc([C@H]2CCCCN2Cc2cc(C(F)(F)F)ccc2Cl)o1 ZINC000583623071 560776579 /nfs/dbraw/zinc/77/65/79/560776579.db2.gz PKJWEKCOSCMKIL-OAHLLOKOSA-N 0 0 402.848 4.531 10 0 HJAERN Cc1cc(-c2ccnc(-n3ncc(C(=O)N4CCC(C)CC4)c3C3CC3)n2)c(C)s1 ZINC000014993419 568722087 /nfs/dbraw/zinc/72/20/87/568722087.db2.gz ZCEKDXXFYRXXNG-UHFFFAOYSA-N 0 0 421.570 4.757 10 0 HJAERN O=C(Nc1cccnc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 ZINC000006445257 569031187 /nfs/dbraw/zinc/03/11/87/569031187.db2.gz GWQFTKOAXPTZAS-GDBMZVCRSA-N 0 0 421.810 4.844 10 0 HJAERN CC1CCN(c2ccc(-c3cccc(NC(=O)NCc4ccc(F)cc4)c3)nn2)CC1 ZINC000064611054 569071356 /nfs/dbraw/zinc/07/13/56/569071356.db2.gz XYIGMNHVUHRHNA-UHFFFAOYSA-N 0 0 419.504 4.841 10 0 HJAERN COCCN(Cc1csc(COc2cc(C)cc(C)c2C)n1)C(=O)C1CCCC1 ZINC000036105889 569092943 /nfs/dbraw/zinc/09/29/43/569092943.db2.gz VFYYVTVPSCOBPL-UHFFFAOYSA-N 0 0 416.587 4.813 10 0 HJAERN Cc1ccc(Nc2oc(C=C3C(=O)OC(C)(C)OC3=O)cc2Br)c(C)c1 ZINC000048546645 569358703 /nfs/dbraw/zinc/35/87/03/569358703.db2.gz DBXPIRLDXKGJDW-UHFFFAOYSA-N 0 0 420.259 4.622 10 0 HJAERN O=C(NCCc1ccccc1)[C@H]1c2ccccc2C(=O)N1Cc1ccc(F)cc1Cl ZINC000009615255 571274112 /nfs/dbraw/zinc/27/41/12/571274112.db2.gz YGUAMIPSMMBCLG-JOCHJYFZSA-N 0 0 422.887 4.535 10 0 HJAERN O=C(NCc1ccco1)[C@H]1CC[C@@H](c2ccc(F)cc2)N(C(=O)Nc2ccccc2)C1 ZINC000037278024 571313943 /nfs/dbraw/zinc/31/39/43/571313943.db2.gz RBMKWXIXQUAXHG-AVRDEDQJSA-N 0 0 421.472 4.720 10 0 HJAERN CC(C)=CCc1c(O)c2c(c3c1OC(C)(C)C=C3)OC[C@@H](c1ccc(O)cc1O)C2=O ZINC000096111561 291273433 /nfs/dbraw/zinc/27/34/33/291273433.db2.gz JFNOODAWRZYNPU-SFHVURJKSA-N 0 0 422.477 4.855 10 0 HJAERN CC[C@@H](C(=O)Nc1cccc(Cl)c1)n1c(=O)c(C(F)(F)F)nc2ccccc21 ZINC000045895314 521873856 /nfs/dbraw/zinc/87/38/56/521873856.db2.gz QPZLSAOBZURBPZ-AWEZNQCLSA-N 0 0 409.795 4.659 10 0 HJAERN COc1cc([C@H]2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)ccc1F ZINC000020599973 522968090 /nfs/dbraw/zinc/96/80/90/522968090.db2.gz PUZLGVNMIPSEHX-DEOSSOPVSA-N 0 0 404.489 4.550 10 0 HJAERN COc1ccc(C(=O)Nc2cnc(C)n2-c2nc(-c3ccccc3)cs2)c(OC)c1 ZINC000032508775 523761335 /nfs/dbraw/zinc/76/13/35/523761335.db2.gz JPMGWKCQKHOWCH-UHFFFAOYSA-N 0 0 420.494 4.574 10 0 HJAERN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(Cn1ccc(-c3cccc4c3NCC4)n1)O2 ZINC000089210159 525676078 /nfs/dbraw/zinc/67/60/78/525676078.db2.gz QGYWGEDDVDFZRN-RUZDIDTESA-N 0 0 403.526 4.933 10 0 HJAERN O=C(NCc1ccccc1Cl)c1cc(Br)c(Br)s1 ZINC000040947978 526748299 /nfs/dbraw/zinc/74/82/99/526748299.db2.gz LEDGXJUZINZWDI-UHFFFAOYSA-N 0 0 409.530 4.857 10 0 HJAERN COc1ccc(-c2cc(CN(Cc3ccco3)C(=O)Cc3ccc(F)cc3)no2)cc1 ZINC000034922187 557484300 /nfs/dbraw/zinc/48/43/00/557484300.db2.gz QCOBBLPWQOXFNY-UHFFFAOYSA-N 0 0 420.440 4.854 10 0 HJAERN COC(=O)[C@H](c1ccccc1F)[C@@H]1C=C[C@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000022644918 557491377 /nfs/dbraw/zinc/49/13/77/557491377.db2.gz KDCXYYAERMPRSU-GFJSAUFNSA-N 0 0 422.283 4.764 10 0 HJAERN CN(NC1=C(Cc2ccccc2)CN(C2CCCCC2)C1=O)c1ccc(Cl)cc1 ZINC000006178408 557692856 /nfs/dbraw/zinc/69/28/56/557692856.db2.gz KPEWZKZRDNKKCB-UHFFFAOYSA-N 0 0 409.961 4.953 10 0 HJAERN CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCc2ccco2)cc1 ZINC000006305274 557698671 /nfs/dbraw/zinc/69/86/71/557698671.db2.gz BUJOTVUICDRGHD-JWGURIENSA-N 0 0 402.494 4.664 10 0 HJAERN CCCCC(=O)Nc1ccc2c(c1)C[C@H](C(=O)N[C@@H](C)CCc1ccccc1)CO2 ZINC000065082220 558611543 /nfs/dbraw/zinc/61/15/43/558611543.db2.gz NSFYNDPOGDFSOG-RXVVDRJESA-N 0 0 408.542 4.504 10 0 HJAERN CC(C)(C)CC(=O)Nc1ccc2c(c1)CN([C@@H]1CCCc3ccccc31)C(=O)CO2 ZINC000035885722 558795583 /nfs/dbraw/zinc/79/55/83/558795583.db2.gz RQTBAORWBRLWDZ-OAQYLSRUSA-N 0 0 406.526 4.860 10 0 HJAERN CCOC(=O)C1C(c2ccccc2)=NC(=S)N[C@H]1c1cc(Cl)ccc1OCC ZINC000038535123 558812710 /nfs/dbraw/zinc/81/27/10/558812710.db2.gz GWOVDEFJPYQEOA-IBGZPJMESA-N 0 0 416.930 4.643 10 0 HJAERN Cc1nc2c(C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)cnn2c(C)c1Cc1ccc(F)cc1 ZINC000020681348 568640042 /nfs/dbraw/zinc/64/00/42/568640042.db2.gz NPOBFDODWBNDPW-SMASLZHESA-N 0 0 408.521 4.631 10 0 HJAERN O=C(NCc1cccc(Cl)c1)C1CCC(C(=O)NCc2cccc(Cl)c2)CC1 ZINC000003338074 568883082 /nfs/dbraw/zinc/88/30/82/568883082.db2.gz SPMZWVPUZTUMRA-UHFFFAOYSA-N 0 0 419.352 4.732 10 0 HJAERN O=C(NCC/C=C/c1ccccc1)c1ccccc1CN1CCc2ccc(O)cc2C1 ZINC000013589142 569004770 /nfs/dbraw/zinc/00/47/70/569004770.db2.gz LKEWOJMGTPDGIX-UXBLZVDNSA-N 0 0 412.533 4.784 10 0 HJAERN COC(=O)CC[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]3CC[C@@]21C ZINC000390822676 569070156 /nfs/dbraw/zinc/07/01/56/569070156.db2.gz GRQROVWZGGDYSW-MSWLYGKESA-N 0 0 406.607 4.566 10 0 HJAERN COc1ccc(NC(=O)CSc2c3ccccc3nc3c2CCCC3)cc1OC ZINC000006746196 569108443 /nfs/dbraw/zinc/10/84/43/569108443.db2.gz KCYMVESGTXKLMO-UHFFFAOYSA-N 0 0 408.523 4.862 10 0 HJAERN O=C(/C=C/c1c2c(ccc1Br)OCO2)Nc1ccccc1C(F)(F)F ZINC000048545694 569358563 /nfs/dbraw/zinc/35/85/63/569358563.db2.gz ZTTNWWSVDNPOAU-VMPITWQZSA-N 0 0 414.177 4.849 10 0 HJAERN O=C(/N=c1/sc2ccccc2n1C[C@@H](O)c1ccc(Cl)cc1)c1ccccc1 ZINC000048554575 569358924 /nfs/dbraw/zinc/35/89/24/569358924.db2.gz YIMFEJBKCNUSCM-RSTPCFTMSA-N 0 0 408.910 4.831 10 0 HJAERN O=C(NCc1ccco1)[C@@H]1CC[C@H](c2ccc(F)cc2)N(C(=O)Nc2ccccc2)C1 ZINC000037278018 571313898 /nfs/dbraw/zinc/31/38/98/571313898.db2.gz RBMKWXIXQUAXHG-XMSQKQJNSA-N 0 0 421.472 4.720 10 0 HJAERN CCn1cc([C@@H](CC(=O)N2CCN(CC)CC2)c2ccc(C)cc2)c2ccccc21 ZINC000035872125 571317062 /nfs/dbraw/zinc/31/70/62/571317062.db2.gz GRKNORSAFZWCAQ-QHCPKHFHSA-N 0 0 403.570 4.656 10 0 HJAERN Cc1cc2nc(N3CCC(C(=O)N[C@@H]4CCc5ccccc54)CC3)nc(C)c2cc1C ZINC000020450184 525677539 /nfs/dbraw/zinc/67/75/39/525677539.db2.gz MIDGNRSXVFOMEC-HSZRJFAPSA-N 0 0 414.553 4.575 10 0 HJAERN COc1cccc(-c2nn(-c3cccc(F)c3)cc2CCC(=O)NC2CCCC2)c1 ZINC000032975060 525729226 /nfs/dbraw/zinc/72/92/26/525729226.db2.gz GXYIFFOIAHCLLP-UHFFFAOYSA-N 0 0 407.489 4.678 10 0 HJAERN O=C(Nc1cccnc1Cl)NC(Oc1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000020523442 527446551 /nfs/dbraw/zinc/44/65/51/527446551.db2.gz OMXVOHYZNMHBTF-UHFFFAOYSA-N 0 0 413.705 4.756 10 0 HJAERN Cc1ccc(CNC(=O)CC[C@@H]2CCCN(C(=O)c3cccc(-c4ccco4)c3)C2)o1 ZINC000011753737 558272452 /nfs/dbraw/zinc/27/24/52/558272452.db2.gz UDKZEQZAPNIFMY-IBGZPJMESA-N 0 0 420.509 4.797 10 0 HJAERN CCCOc1ccc2ccccc2c1C[NH2+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000020930780 558424076 /nfs/dbraw/zinc/42/40/76/558424076.db2.gz XLIUYUWFMXPXLS-HSZRJFAPSA-N 0 0 402.494 4.895 10 0 HJAERN CCCOc1ccc2ccccc2c1C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000020930775 558424146 /nfs/dbraw/zinc/42/41/46/558424146.db2.gz XLIUYUWFMXPXLS-QHCPKHFHSA-N 0 0 402.494 4.895 10 0 HJAERN CCC(=O)N(CCCOC)Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3 ZINC000015002829 558698337 /nfs/dbraw/zinc/69/83/37/558698337.db2.gz VPHPVMVSBAEAOS-UHFFFAOYSA-N 0 0 420.509 4.714 10 0 HJAERN CC(C)(C)CC(=O)Nc1ccc2c(c1)CN([C@H]1CCCc3ccccc31)C(=O)CO2 ZINC000035885724 558795599 /nfs/dbraw/zinc/79/55/99/558795599.db2.gz RQTBAORWBRLWDZ-NRFANRHFSA-N 0 0 406.526 4.860 10 0 HJAERN O=C(Nc1nnc(SCCCOc2ccccc2)s1)[C@@H]1C[C@H]1c1ccccc1 ZINC000096280175 559108613 /nfs/dbraw/zinc/10/86/13/559108613.db2.gz LZVKGSYXBMLDHH-ZWKOTPCHSA-N 0 0 411.552 4.842 10 0 HJAERN COc1cccc(C(=O)N2CCN([C@@H](c3ccccc3)c3ccc(C)cc3)CC2)c1 ZINC000023316086 559116862 /nfs/dbraw/zinc/11/68/62/559116862.db2.gz HIHODJGVEICHRJ-VWLOTQADSA-N 0 0 400.522 4.551 10 0 HJAERN O=Cc1cc(F)c2c(c1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)CCO2 ZINC000725259768 559163635 /nfs/dbraw/zinc/16/36/35/559163635.db2.gz IWLNOQRGWSHZPQ-UHFFFAOYSA-N 0 0 417.436 4.782 10 0 HJAERN CC(/C=C/C=C\C=C\C=C(/C)C(=O)N[C@@H](C)CO)=C\[C@@H](C)[C@@H](O)/C(C)=C/C(C)C ZINC000004102365 560196857 /nfs/dbraw/zinc/19/68/57/560196857.db2.gz QQZJCNSHAVQKIC-DDKJXSSXSA-N 0 0 401.591 4.644 10 0 in-vitro HJAERN CC[C@H]1c2cc(OC)c(OC(C)=O)cc2[C@@H](c2ccc(OC(C)=O)c(OC)c2)[C@H]1C ZINC000216163950 568463412 /nfs/dbraw/zinc/46/34/12/568463412.db2.gz BRYNFIBJEKWEEG-MYNNUHBYSA-N 0 0 412.482 4.830 10 0 HJAERN COc1ccc(CNC(=O)c2oc3ccc4c(c3c2C)C=CC(C)(C)O4)cc1OC ZINC000006768111 569041823 /nfs/dbraw/zinc/04/18/23/569041823.db2.gz KKTJKSUFULTCNX-UHFFFAOYSA-N 0 0 407.466 4.873 10 0 HJAERN CC(C)CC(=O)N(Cc1cc(-c2ccc(F)cc2)on1)Cc1ccc2c(c1)OCO2 ZINC000036012108 569075736 /nfs/dbraw/zinc/07/57/36/569075736.db2.gz PRCPTLCYNSIEIH-UHFFFAOYSA-N 0 0 410.445 4.784 10 0 HJAERN CCCNC(=O)N(Cc1ccco1)Cc1nccn1Cc1ccccc1C(F)(F)F ZINC000006689911 569089333 /nfs/dbraw/zinc/08/93/33/569089333.db2.gz QWENUURWMBKEAO-UHFFFAOYSA-N 0 0 420.435 4.665 10 0 HJAERN Cc1cccc(-c2noc(N3CCOCC3)c2CN(C(=O)CC(C)(C)C)C(C)C)c1 ZINC000036314214 569133965 /nfs/dbraw/zinc/13/39/65/569133965.db2.gz GUUXHLIPAAYRFP-UHFFFAOYSA-N 0 0 413.562 4.660 10 0 HJAERN C[C@H]1Cn2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c3c(Cl)ccc(c32)O1 ZINC000008590192 571085272 /nfs/dbraw/zinc/08/52/72/571085272.db2.gz ZHQXEHXYLOEHRJ-JTQLQIEISA-N 0 0 422.790 4.707 10 0 HJAERN Cc1cccc(N2CCN(c3nnc(Cc4ccncc4)c4ccccc43)C[C@@H]2C)c1 ZINC000004906953 132292764 /nfs/dbraw/zinc/29/27/64/132292764.db2.gz QHENYCRUWZTSSB-FQEVSTJZSA-N 0 0 409.537 4.639 10 0 HJAERN C[C@H](Cc1ccc2c(c1)OCO2)c1cc(C(=O)N(Cc2ccccc2)CC2CC2)on1 ZINC000020149444 524708104 /nfs/dbraw/zinc/70/81/04/524708104.db2.gz AMUFBGFWHFVPCX-QGZVFWFLSA-N 0 0 418.493 4.802 10 0 HJAERN COC(=O)[C@H](c1ccccc1F)[C@H]1C=C[C@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000022644911 557491326 /nfs/dbraw/zinc/49/13/26/557491326.db2.gz KDCXYYAERMPRSU-UVIMBBFXSA-N 0 0 422.283 4.764 10 0 HJAERN Cc1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)c2cccc(-c3ncc[nH]3)c2)cc1C ZINC000011819463 558282627 /nfs/dbraw/zinc/28/26/27/558282627.db2.gz IJSBQHGTHDXYJR-QFIPXVFZSA-N 0 0 411.509 4.687 10 0 HJAERN CCCOc1c(Br)cc(Br)cc1CNCc1ccncc1 ZINC000020929903 558424131 /nfs/dbraw/zinc/42/41/31/558424131.db2.gz FNKZPYBTKHJXMX-UHFFFAOYSA-N 0 0 414.141 4.685 10 0 HJAERN O=C(Cc1ccc(Cl)cc1)N[C@H](c1nnc(-c2ccccc2)o1)c1ccccc1 ZINC000033274119 558763781 /nfs/dbraw/zinc/76/37/81/558763781.db2.gz LEECNIFFKICHRA-NRFANRHFSA-N 0 0 403.869 4.838 10 0 HJAERN Nc1c2c(nn1-c1ccc(Cl)cc1Cl)nc(NC1CC1)nc2-c1ccccc1 ZINC000035929611 558795955 /nfs/dbraw/zinc/79/59/55/558795955.db2.gz JNNJHJKNHJIHCX-UHFFFAOYSA-N 0 0 411.296 4.946 10 0 HJAERN CC[C@H]1CCCCN1C(=O)CSc1ncccc1C(=O)Oc1ccccc1Cl ZINC000004676456 558888802 /nfs/dbraw/zinc/88/88/02/558888802.db2.gz XPGZPXZCYGZHLA-HNNXBMFYSA-N 0 0 418.946 4.837 10 0 HJAERN CCCCOC(=O)c1ccc(-c2nc3c(cc(C)c(N)c3Br)[nH]2)cc1 ZINC000078400763 559011333 /nfs/dbraw/zinc/01/13/33/559011333.db2.gz XYYCJNDDYCYOCQ-UHFFFAOYSA-N 0 0 402.292 4.840 10 0 HJAERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43CO)[C@@H]1CC[C@H]2OC(=O)c1ccccc1 ZINC000118912717 559205106 /nfs/dbraw/zinc/20/51/06/559205106.db2.gz HPNPWGLKVZAMPM-SCQKKICUSA-N 0 0 410.554 4.508 10 0 HJAERN COc1ccc(Cl)cc1NC(=O)c1cccc(-c2cc(N3CCCC3)ncn2)c1 ZINC000064989556 569145967 /nfs/dbraw/zinc/14/59/67/569145967.db2.gz JYWBQEDILDAOEI-UHFFFAOYSA-N 0 0 408.889 4.658 10 0 HJAERN O=C(CC[C@@H]1CCCN(C(=O)Nc2ccccc2F)C1)NCc1cccc(Cl)c1 ZINC000065136892 569183477 /nfs/dbraw/zinc/18/34/77/569183477.db2.gz XEVSGOMZRHAEDV-INIZCTEOSA-N 0 0 417.912 4.820 10 0 HJAERN Brc1cccc(-c2c(I)n[nH]c2C2CCC2)c1 ZINC000675076006 569262822 /nfs/dbraw/zinc/26/28/22/569262822.db2.gz HXCLFJXSANDBEI-UHFFFAOYSA-N 0 0 403.061 4.711 10 0 HJAERN COc1ccc(CNC(=O)/C=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)cc1 ZINC000048546007 569358681 /nfs/dbraw/zinc/35/86/81/569358681.db2.gz FJBYETHKAWZLSA-RIYZIHGNSA-N 0 0 421.468 4.752 10 0 HJAERN CCOc1ccccc1N1CCN(C(=O)/C=C\c2ccc(Cl)c(Cl)c2)CC1 ZINC000034702749 132796420 /nfs/dbraw/zinc/79/64/20/132796420.db2.gz NRCPIGYGZBVQJE-NTMALXAHSA-N 0 0 405.325 4.754 10 0 HJAERN COc1cccc(N2C(=O)c3c(c4ccccc4n3C)[C@H]2c2ccc(OC)c(O)c2)c1 ZINC000020415291 526139738 /nfs/dbraw/zinc/13/97/38/526139738.db2.gz USXBPDNAIFVDLG-HSZRJFAPSA-N 0 0 414.461 4.651 10 0 HJAERN CCOC(=O)c1c2cc(OC)c(Br)cc2n(C)c1COc1ccccc1 ZINC000003087219 557445489 /nfs/dbraw/zinc/44/54/89/557445489.db2.gz MTDUOUXCSSMUBS-UHFFFAOYSA-N 0 0 418.287 4.705 10 0 HJAERN CCCCC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)N[C@H](C)CCc1ccccc1)CO2 ZINC000065082228 558611545 /nfs/dbraw/zinc/61/15/45/558611545.db2.gz NSFYNDPOGDFSOG-WIYYLYMNSA-N 0 0 408.542 4.504 10 0 HJAERN CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)[C@@H]2C[C@@H]4C=C[C@H]2C4)C3)c1 ZINC000014882331 558676384 /nfs/dbraw/zinc/67/63/84/558676384.db2.gz DJFXZRRXARAFKU-XRULBBBTSA-N 0 0 419.496 4.636 10 0 HJAERN CCN(C(=O)CSc1ncc2c(n1)-c1cc(F)ccc1OC2)c1cccc(C)c1 ZINC000033310286 559053919 /nfs/dbraw/zinc/05/39/19/559053919.db2.gz BNYKTOMZXZVNRP-UHFFFAOYSA-N 0 0 409.486 4.629 10 0 HJAERN COc1cc(-c2nc(CN3CCC[C@@H](C(=O)c4cccs4)C3)c(C)o2)ccc1F ZINC000020203112 568594127 /nfs/dbraw/zinc/59/41/27/568594127.db2.gz MGVWXIXEXLUYQA-MRXNPFEDSA-N 0 0 414.502 4.954 10 0 HJAERN c1ccc(CCN(Cc2nc(-c3ccc4c(c3)OCO4)no2)Cc2ccccc2)cc1 ZINC000012458206 568755962 /nfs/dbraw/zinc/75/59/62/568755962.db2.gz GTUNANOUOHKTTC-UHFFFAOYSA-N 0 0 413.477 4.710 10 0 HJAERN COC(=O)[C@H](c1ccccc1F)[C@H]1C=C[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000037341281 569251037 /nfs/dbraw/zinc/25/10/37/569251037.db2.gz KDCXYYAERMPRSU-MOFZMDFASA-N 0 0 422.283 4.764 10 0 HJAERN O=C1c2ccccc2C(=O)N1c1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1 ZINC000032106272 569357785 /nfs/dbraw/zinc/35/77/85/569357785.db2.gz QAKJCXOUMRXOIJ-UHFFFAOYSA-N 0 0 405.278 4.975 10 0 HJAERN Cn1ccnc1[C@@H](O)c1ccc(Oc2ccc(C3(C(C)(C)C)OCCO3)cc2)cc1 ZINC000048546983 569358671 /nfs/dbraw/zinc/35/86/71/569358671.db2.gz PYOVAYFGBCVLGK-NRFANRHFSA-N 0 0 408.498 4.540 10 0 HJAERN Cc1ccc(S(=O)(=O)N2CCc3cc(NC(=O)Nc4ccccc4C)ccc32)cc1 ZINC000013359615 569411758 /nfs/dbraw/zinc/41/17/58/569411758.db2.gz VVWZIBAKIVLHPR-UHFFFAOYSA-N 0 0 421.522 4.699 10 0 HJAERN CCCN(CCC)Cn1nc2n(c1=S)c1ccccc1c(=O)n2-c1ccccc1C ZINC000024974295 521648700 /nfs/dbraw/zinc/64/87/00/521648700.db2.gz PSLBYUOFBOMYBD-UHFFFAOYSA-N 0 0 421.570 4.557 10 0 HJAERN CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2ncc3ccccc3c12 ZINC000001096740 557178150 /nfs/dbraw/zinc/17/81/50/557178150.db2.gz VWWBWXZPNNQGJY-UHFFFAOYSA-N 0 0 423.266 4.658 10 0 HJAERN COc1cc(Br)cc(CNCc2ccco2)c1OCc1ccccc1 ZINC000010475367 558258115 /nfs/dbraw/zinc/25/81/15/558258115.db2.gz LEHRUNXFTWZNSZ-UHFFFAOYSA-N 0 0 402.288 4.920 10 0 HJAERN Cc1ccc(-n2ncc3c2CCC[C@H]3NC(=O)c2cccc(-c3ncc[nH]3)c2)cc1C ZINC000011819464 558282613 /nfs/dbraw/zinc/28/26/13/558282613.db2.gz IJSBQHGTHDXYJR-JOCHJYFZSA-N 0 0 411.509 4.687 10 0 HJAERN O=C(Cc1ccccc1Cl)N[C@H](c1nnc(-c2ccccc2)o1)c1ccc(F)cc1 ZINC000033266257 558763214 /nfs/dbraw/zinc/76/32/14/558763214.db2.gz LVWOZDYWCVEIRO-NRFANRHFSA-N 0 0 421.859 4.977 10 0 HJAERN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccccc2)s1 ZINC000048534042 558845820 /nfs/dbraw/zinc/84/58/20/558845820.db2.gz TXLXGRWIXAKEEX-UHFFFAOYSA-N 0 0 411.523 4.776 10 0 HJAERN CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3cc4cc(F)ccc4[nH]3)c2)cc1 ZINC000033106148 558873779 /nfs/dbraw/zinc/87/37/79/558873779.db2.gz XMHHJMRUQZGIGC-UHFFFAOYSA-N 0 0 408.454 4.977 10 0 HJAERN C[C@H](C(=O)N1CCC(C)CC1)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000033113930 558875639 /nfs/dbraw/zinc/87/56/39/558875639.db2.gz VCDFBVOVOQGJKO-INIZCTEOSA-N 0 0 415.965 4.568 10 0 HJAERN Cc1cc(N)cc2c1OCCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 ZINC000725260420 559165236 /nfs/dbraw/zinc/16/52/36/559165236.db2.gz QZXXTUDANJWOFB-UHFFFAOYSA-N 0 0 400.478 4.721 10 0 HJAERN O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCCCCc1ccccc1 ZINC000021045334 568660180 /nfs/dbraw/zinc/66/01/80/568660180.db2.gz MLGZAKVOAWEUDD-SFHVURJKSA-N 0 0 422.472 4.647 10 0 HJAERN CCc1oc2ccccc2c1[C@H](O)c1cc(Br)c(C)c(Br)c1 ZINC000238852701 568726869 /nfs/dbraw/zinc/72/68/69/568726869.db2.gz HDVKSPUZURDZDG-GOSISDBHSA-N 0 0 424.132 5.910 10 0 HJAERN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CCC(=O)[C@]4(C)OC(C)=O)[C@H]3CC[C@H]2C1 ZINC000247664574 568745716 /nfs/dbraw/zinc/74/57/16/568745716.db2.gz VQRXERHIFBGNDD-YNJKPLLHSA-N 0 0 418.574 4.852 10 0 HJAERN CC[C@H]1CCCCN1C(=O)CCCN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S ZINC000004340644 568839288 /nfs/dbraw/zinc/83/92/88/568839288.db2.gz IOHJNMCQCITKFZ-SWVCQTRFSA-N 0 0 416.612 4.768 10 0 HJAERN O=C(Nc1n[nH]c(SCc2ccc(Cl)cc2)n1)c1ccccc1Br ZINC000003344619 568884265 /nfs/dbraw/zinc/88/42/65/568884265.db2.gz BPKAGEBDDLBQJL-UHFFFAOYSA-N 0 0 423.723 4.765 10 0 HJAERN O=C(Nc1cccnc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 ZINC000006445255 569031207 /nfs/dbraw/zinc/03/12/07/569031207.db2.gz GWQFTKOAXPTZAS-HOCLYGCPSA-N 0 0 421.810 4.844 10 0 HJAERN CCCN1C(=O)c2ccccc2[C@@H]1Nc1ccc(C(=O)NCCc2ccccc2)cc1 ZINC000035730512 569053751 /nfs/dbraw/zinc/05/37/51/569053751.db2.gz GAYOYMLRPNRYBE-XMMPIXPASA-N 0 0 413.521 4.636 10 0 HJAERN Cc1ccccc1CN(Cc1nc(C(=O)N2CCCC2)co1)Cc1ccc(F)cc1 ZINC000036072472 569086591 /nfs/dbraw/zinc/08/65/91/569086591.db2.gz KHEMQUDIBQYXJC-UHFFFAOYSA-N 0 0 407.489 4.561 10 0 HJAERN COC(=O)CC1=CC(S[C@@H](C)C(=O)Nc2cccc(C)c2)=Nc2ccccc2N1 ZINC000064869628 569112276 /nfs/dbraw/zinc/11/22/76/569112276.db2.gz PZACJGSUTHVLNS-HNNXBMFYSA-N 0 0 409.511 4.658 10 0 HJAERN CC[C@H](Sc1nncn2c3ccoc3cc12)C(=O)Nc1ccc(C)c(Cl)c1 ZINC000006893994 569175494 /nfs/dbraw/zinc/17/54/94/569175494.db2.gz ASUVPRNKMDXITO-KRWDZBQOSA-N 0 0 400.891 4.947 10 0 HJAERN Cc1oc(-c2cccs2)nc1CN1C(=O)[C@@](O)(c2cccc(F)c2)c2ccccc21 ZINC000065155362 569188163 /nfs/dbraw/zinc/18/81/63/569188163.db2.gz PSPMRGGKTADEGP-HSZRJFAPSA-N 0 0 420.465 4.633 10 0 HJAERN COCCCN(Cc1csc(COc2cccc(C)c2)n1)C(=O)Cc1ccccc1 ZINC000036032270 571313917 /nfs/dbraw/zinc/31/39/17/571313917.db2.gz FMZGVUOIIWQDGY-UHFFFAOYSA-N 0 0 424.566 4.638 10 0 HJAERN CC(C)CCN1C(=O)c2sccc2-n2cccc2[C@H]1C(=O)NC1CCCCCC1 ZINC000021522800 571314986 /nfs/dbraw/zinc/31/49/86/571314986.db2.gz LCZTWEXINQAPFV-FQEVSTJZSA-N 0 0 413.587 4.921 10 0 HJAERN Cc1cc(C)cc(CS(=O)(=O)N(Cc2ccccc2)[C@H](C)[C@@H](O)c2ccccc2)c1 ZINC000044563729 524388908 /nfs/dbraw/zinc/38/89/08/524388908.db2.gz LCEOXQXOFGOCIC-PXDATVDWSA-N 0 0 423.578 4.758 10 0 HJAERN COc1ccc2c(c1OC)[C@H](CC(C)=O)N(C)c1c-2ccc2cc3c(cc21)OCO3 ZINC000000900902 525613673 /nfs/dbraw/zinc/61/36/73/525613673.db2.gz VGTQLFWIJIABSU-SFHVURJKSA-N 0 0 405.450 4.723 10 0 biogenic,in-vitro HJAERN O=C(c1cc(-c2cccc3ccccc32)n[nH]1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000044838820 526590681 /nfs/dbraw/zinc/59/06/81/526590681.db2.gz NFVGPBZZGNYOGL-UHFFFAOYSA-N 0 0 416.912 4.846 10 0 HJAERN O=C(NC1CCCCCC1)[C@@H]1CC=CC[C@H]1C(=O)OCC(Cl)=C(Cl)Cl ZINC000005480341 557656584 /nfs/dbraw/zinc/65/65/84/557656584.db2.gz RFDMXJHAVMKBKT-ZIAGYGMSSA-N 0 0 408.753 4.837 10 0 HJAERN COC(=O)CC[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]3CC[C@]12C ZINC000022067435 558461364 /nfs/dbraw/zinc/46/13/64/558461364.db2.gz GRQROVWZGGDYSW-ZQMFMVRBSA-N 0 0 406.607 4.566 10 0 in-vitro HJAERN CCCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)C(C)(C)C)CC2 ZINC000037602415 558805681 /nfs/dbraw/zinc/80/56/81/558805681.db2.gz USUOWTNLDHOSHW-JPYJTQIMSA-N 0 0 422.569 4.500 10 0 HJAERN COc1ccc(OC)c(CN(Cc2cccnc2)C(=S)Nc2cccc(C)c2)c1 ZINC000017087763 558816585 /nfs/dbraw/zinc/81/65/85/558816585.db2.gz XOLICOQZFWYLDS-UHFFFAOYSA-N 0 0 407.539 4.806 10 0 HJAERN CCN(CC)C(=O)Oc1ccc2c(ccn2C)c1NC(=O)c1ccc(F)c(F)c1F ZINC000023332974 559171640 /nfs/dbraw/zinc/17/16/40/559171640.db2.gz XYBILDSYECPFNI-UHFFFAOYSA-N 0 0 419.403 4.689 10 0 HJAERN COC(=O)CC[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]3CC[C@@]21C ZINC000390822675 569070141 /nfs/dbraw/zinc/07/01/41/569070141.db2.gz GRQROVWZGGDYSW-MAVWPOPNSA-N 0 0 406.607 4.566 10 0 HJAERN O=C(c1ccc2c(c1)OCO2)N(Cc1cc(-c2cccs2)on1)Cc1ccco1 ZINC000036006744 569076195 /nfs/dbraw/zinc/07/61/95/569076195.db2.gz BBNAHFJSJLGCBV-UHFFFAOYSA-N 0 0 408.435 4.567 10 0 HJAERN COc1ccc(N(Cc2cccc(F)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000036246271 569116511 /nfs/dbraw/zinc/11/65/11/569116511.db2.gz CBVAPBGAJJSWEV-UHFFFAOYSA-N 0 0 405.878 4.883 10 0 HJAERN COc1ccc(NC(=O)c2cccc3c2CCN3C(=O)c2ccc(F)cc2)c(C)c1 ZINC000065210019 569196648 /nfs/dbraw/zinc/19/66/48/569196648.db2.gz DXTCQPZXVDOXIS-UHFFFAOYSA-N 0 0 404.441 4.598 10 0 HJAERN O=C(CCCN1c2ccccc2Sc2ncccc2C1=O)Nc1ccc(F)cc1 ZINC000009687751 571280128 /nfs/dbraw/zinc/28/01/28/571280128.db2.gz WHTWHGAGMFFWFZ-UHFFFAOYSA-N 0 0 407.470 4.751 10 0 HJAERN O=C(Nc1cccc(N2CCCN(Cc3ccc(F)c(F)c3)C2=O)c1)c1ccco1 ZINC000037544389 571314007 /nfs/dbraw/zinc/31/40/07/571314007.db2.gz UBWGXTIKHVJKCL-UHFFFAOYSA-N 0 0 411.408 4.642 10 0 HJAERN CCN(Cc1ccccc1)C(=O)C[C@H](c1cccs1)N1Cc2ccccc2C1=O ZINC000020560971 521362325 /nfs/dbraw/zinc/36/23/25/521362325.db2.gz JBRDLJNFRFIYGO-OAQYLSRUSA-N 0 0 404.535 4.884 10 0 HJAERN CCCOc1c(Br)cc(Br)cc1CNCc1ccccn1 ZINC000020929897 558423922 /nfs/dbraw/zinc/42/39/22/558423922.db2.gz DSZCVCQIKPSJCP-UHFFFAOYSA-N 0 0 414.141 4.685 10 0 HJAERN CCOC(=O)c1ccc2c(c1)nc(SCc1cc(F)c(F)cc1F)n2CCOC ZINC000023332448 559170698 /nfs/dbraw/zinc/17/06/98/559170698.db2.gz WQQSQPVVSYWRJY-UHFFFAOYSA-N 0 0 424.444 4.569 10 0 HJAERN CCOC(C)(C)[C@H](O)CC/C(C)=C\COc1c2ccoc2cc2oc(=O)ccc21 ZINC000514287806 560035801 /nfs/dbraw/zinc/03/58/01/560035801.db2.gz CJQYULOPIOIXTA-CKOFDZGGSA-N 0 0 400.471 4.821 10 0 HJAERN CC(F)(F)c1n[nH]c(I)c1-c1cccc(Br)c1 ZINC000675076666 568695972 /nfs/dbraw/zinc/69/59/72/568695972.db2.gz PZZOPSWHTLQUTM-UHFFFAOYSA-N 0 0 413.003 4.556 10 0 HJAERN COc1cccc(N(C)C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1 ZINC000238809648 568726647 /nfs/dbraw/zinc/72/66/47/568726647.db2.gz YRSNPCXJKKAYIJ-UHFFFAOYSA-N 0 0 423.581 7.201 10 0 HJAERN Cc1ccc(N2C(=O)CS[C@H]2c2ccccc2NC(=O)COc2ccccc2)cc1 ZINC000006705064 569094826 /nfs/dbraw/zinc/09/48/26/569094826.db2.gz NAWXROJXLBPNBV-DEOSSOPVSA-N 0 0 418.518 4.791 10 0 HJAERN CC(C)Oc1nc(-c2cccc(F)c2)n(-c2cccc(NC(=O)c3ccco3)c2)n1 ZINC000006774978 569118447 /nfs/dbraw/zinc/11/84/47/569118447.db2.gz KESZODDOLICRKP-UHFFFAOYSA-N 0 0 406.417 4.706 10 0 HJAERN COc1ccc2c(c1)c(N1CCCC1=O)c(C(=O)Nc1ccc(Cl)cc1C)n2C ZINC000008592034 569181408 /nfs/dbraw/zinc/18/14/08/569181408.db2.gz JOXITMRVYJEBKF-UHFFFAOYSA-N 0 0 411.889 4.528 10 0 HJAERN COc1ccc(Cl)cc1NC(=O)NCCc1nc2cccnc2n1C1CCCC1 ZINC000033025518 571308835 /nfs/dbraw/zinc/30/88/35/571308835.db2.gz IOFFKZHNWAFAHB-UHFFFAOYSA-N 0 0 413.909 4.573 10 0 HJAERN O=C(CCC1CCCC1)N1CCC(COc2ccccc2C(=O)N2CCCC2)CC1 ZINC000033310359 571309421 /nfs/dbraw/zinc/30/94/21/571309421.db2.gz SOVGFXQXKBKEOL-UHFFFAOYSA-N 0 0 412.574 4.510 10 0 HJAERN OC1(c2ccc(Cl)cc2)CCN(c2nncc(-c3cccc4ccccc43)n2)CC1 ZINC000012021891 132353048 /nfs/dbraw/zinc/35/30/48/132353048.db2.gz KJBKXOIPHUHLLK-UHFFFAOYSA-N 0 0 416.912 4.833 10 0 HJAERN CCN(C(=O)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1)c1ccccc1C ZINC000020585145 520046948 /nfs/dbraw/zinc/04/69/48/520046948.db2.gz NMIROWIWNMOIAS-SFHVURJKSA-N 0 0 423.944 4.574 10 0 HJAERN COc1cccc(-c2csc(-n3c(C)ncc3NC(=O)Cc3ccc(F)cc3)n2)c1 ZINC000032641700 525718417 /nfs/dbraw/zinc/71/84/17/525718417.db2.gz QXUPULBVDWPYSG-UHFFFAOYSA-N 0 0 422.485 4.633 10 0 HJAERN O=S(=O)(c1ccccc1)N(Cc1cccc(F)c1)c1cccc(Br)c1 ZINC000040406998 527287877 /nfs/dbraw/zinc/28/78/77/527287877.db2.gz MPTOOTXZESFING-UHFFFAOYSA-N 0 0 420.303 4.984 10 0 HJAERN O=C1[C@@H]2Cc3c4ccccc4[nH]c3CN2C(=S)N1c1cc(Cl)ccc1Cl ZINC000006345164 557699615 /nfs/dbraw/zinc/69/96/15/557699615.db2.gz ULISAJWMUATFLB-KRWDZBQOSA-N 0 0 402.306 4.533 10 0 HJAERN CC[C@H]1c2cc(OC)c(OC(C)=O)cc2[C@H](c2ccc(OC(C)=O)c(OC)c2)[C@@H]1C ZINC000034781651 558783748 /nfs/dbraw/zinc/78/37/48/558783748.db2.gz BRYNFIBJEKWEEG-CNQLWYDMSA-N 0 0 412.482 4.830 10 0 HJAERN Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3cc(F)ccc3F)C2)n1 ZINC000012053505 560887923 /nfs/dbraw/zinc/88/79/23/560887923.db2.gz ONQICTDCXRVMSB-MRXNPFEDSA-N 0 0 411.427 4.889 10 0 HJAERN O=c1c2ccccc2n2c(-c3ccccc3F)nnc2n1Cc1ccccc1Cl ZINC000006781220 568459211 /nfs/dbraw/zinc/45/92/11/568459211.db2.gz UDVBZDUFQAFCNB-UHFFFAOYSA-N 0 0 404.832 4.552 10 0 HJAERN CCO[C@H](c1ccccc1)c1ccc2c(c1)CN(C(=O)c1cccc(F)c1)CCO2 ZINC000014992212 568719998 /nfs/dbraw/zinc/71/99/98/568719998.db2.gz ZJMKFNVNBDUHID-XMMPIXPASA-N 0 0 405.469 4.986 10 0 HJAERN COC[C@@](C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC ZINC000252494971 568752033 /nfs/dbraw/zinc/75/20/33/568752033.db2.gz OJIMFNHWDJRYRX-VWLOTQADSA-N 0 0 404.506 4.821 10 0 HJAERN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@](O)(CC(C)(C)O)[C@@]4(C)CC[C@H]32)C1 ZINC000253374352 568753740 /nfs/dbraw/zinc/75/37/40/568753740.db2.gz MANYCPRWQSPOJT-ZPGBLRTNSA-N 0 0 404.591 4.773 10 0 HJAERN C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000002473776 568773820 /nfs/dbraw/zinc/77/38/20/568773820.db2.gz PTUDXDWIYCQXCC-VXGBXAGGSA-N 0 0 408.449 4.880 10 0 HJAERN CSCCC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 ZINC000012753786 568942167 /nfs/dbraw/zinc/94/21/67/568942167.db2.gz KQLDYJQUVDSKJJ-IBGZPJMESA-N 0 0 421.566 4.765 10 0 HJAERN CCCN(Cc1cc(NC(=O)C2CCC2)ccc1N(C)C)C(=O)Cc1cccs1 ZINC000006708079 569095440 /nfs/dbraw/zinc/09/54/40/569095440.db2.gz TYEBEIDPMRHZPL-UHFFFAOYSA-N 0 0 413.587 4.534 10 0 HJAERN CCOC(=O)c1cccc(NC(=O)c2oc3ccc4c(c3c2C)C(=O)CC(C)(C)O4)c1 ZINC000006894455 569175731 /nfs/dbraw/zinc/17/57/31/569175731.db2.gz QENPDJFQOWJTMF-UHFFFAOYSA-N 0 0 421.449 4.914 10 0 HJAERN CCCCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(Cl)c2)ccc1F ZINC000006919326 569181658 /nfs/dbraw/zinc/18/16/58/569181658.db2.gz HKJVONPDUHABQS-UHFFFAOYSA-N 0 0 412.914 4.542 10 0 HJAERN COc1cccc(CN2CCCn3cccc3[C@@H]2c2cc(OC)c(OC)cc2OC)c1 ZINC000037522712 569303297 /nfs/dbraw/zinc/30/32/97/569303297.db2.gz YNJIQXXEHYSCJE-VWLOTQADSA-N 0 0 422.525 4.518 10 0 HJAERN Cc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2cccc(C(=O)N3CCC[C@H](C)C3)c2)C(=O)N1 ZINC000009941701 132344350 /nfs/dbraw/zinc/34/43/50/132344350.db2.gz NFXKAXURRRGHMI-SMTRDTIPSA-N 0 0 419.525 4.637 10 0 HJAERN COc1ccc(-c2nc3cc(C)ccn3c2NC(=O)/C=C/c2ccccc2)cc1OC ZINC000034912583 557486925 /nfs/dbraw/zinc/48/69/25/557486925.db2.gz YMPHFHRZRSVRCX-FMIVXFBMSA-N 0 0 413.477 4.979 10 0 HJAERN COc1cc(Cl)cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)c1OCc1ccccc1 ZINC000010475226 558258266 /nfs/dbraw/zinc/25/82/66/558258266.db2.gz ISISSVACVZLFMG-UHFFFAOYSA-N 0 0 411.885 4.916 10 0 HJAERN O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)N1CC[C@@H]2CCCC[C@H]2C1 ZINC000012041911 558313106 /nfs/dbraw/zinc/31/31/06/558313106.db2.gz SGRUISYDUAOZAK-WFIHMLKPSA-N 0 0 418.581 4.850 10 0 HJAERN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000022063191 558460822 /nfs/dbraw/zinc/46/08/22/558460822.db2.gz XHRLTYUHWGHDCJ-JFRFJXPMSA-N 0 0 404.591 4.775 10 0 in-vitro HJAERN CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(OC)cnc32)CC1 ZINC000022062296 558460856 /nfs/dbraw/zinc/46/08/56/558460856.db2.gz XIUQXOBEGLVYPC-UHFFFAOYSA-N 0 0 412.917 4.896 10 0 in-vitro HJAERN CC(C)OCCCNC(=O)Cc1c2ccccc2[nH]c1Sc1ccc(F)cc1 ZINC000033116258 558877628 /nfs/dbraw/zinc/87/76/28/558877628.db2.gz SIGDDEMRDWBYIZ-UHFFFAOYSA-N 0 0 400.519 4.932 10 0 HJAERN Cc1c(C(=O)NC[C@@H](O)c2cccc(Cl)c2)sc2nc(C(C)(C)C)nc(C)c12 ZINC000058010200 558894834 /nfs/dbraw/zinc/89/48/34/558894834.db2.gz JXBRWJCATBSDJL-OAHLLOKOSA-N 0 0 417.962 4.722 10 0 HJAERN COc1ccc(-c2nc3ccc(-c4ccc(OC)c(OC)c4OC)cc3o2)c(O)c1 ZINC000023456198 559176108 /nfs/dbraw/zinc/17/61/08/559176108.db2.gz OVNSXQVCMQKGSX-UHFFFAOYSA-N 0 0 407.422 4.902 10 0 HJAERN COc1ccc(CCNC(=O)c2cc3occc3n2Cc2cccc(C)c2)cc1OC ZINC000004916769 559204250 /nfs/dbraw/zinc/20/42/50/559204250.db2.gz ATHVVGQWQMOGLS-UHFFFAOYSA-N 0 0 418.493 4.581 10 0 HJAERN CC(=O)c1cccc(NC(=O)Nc2cccc(-c3nccnc3N3CCCCC3)c2)c1 ZINC000096386613 568694029 /nfs/dbraw/zinc/69/40/29/568694029.db2.gz QRFPABYBVNIIBZ-UHFFFAOYSA-N 0 0 415.497 4.981 10 0 HJAERN CCCCOc1ccc([C@H](C)NC(=O)[C@@H]2CCC(=O)N2Cc2ccc(C)cc2)cc1 ZINC000004711827 568931111 /nfs/dbraw/zinc/93/11/11/568931111.db2.gz ZOWLGYPTBIZRHY-CVDCTZTESA-N 0 0 408.542 4.542 10 0 HJAERN C[C@H](Cc1ccco1)NC(=O)c1cccc(NC(=O)c2nsc3ccccc32)c1 ZINC000035447594 569037432 /nfs/dbraw/zinc/03/74/32/569037432.db2.gz DOPGIFMLWHLFIR-CQSZACIVSA-N 0 0 405.479 4.503 10 0 HJAERN O=C(c1ccco1)N(Cc1cccc(Cl)c1)C[C@H]1CC(c2cccc(F)c2)=NO1 ZINC000006871643 569162070 /nfs/dbraw/zinc/16/20/70/569162070.db2.gz VFPNALJOZJEHCS-LJQANCHMSA-N 0 0 412.848 4.908 10 0 HJAERN Brc1ccc(-c2c(I)n[nH]c2C2CCC2)cc1 ZINC000675077011 569263020 /nfs/dbraw/zinc/26/30/20/569263020.db2.gz VZSVTFSLVXBVJM-UHFFFAOYSA-N 0 0 403.061 4.711 10 0 HJAERN COc1ccc([C@@H]2C[C@@H](c3c(C)nn(-c4ccccc4)c3Cl)n3ncnc3N2)cc1 ZINC000007785820 569310352 /nfs/dbraw/zinc/31/03/52/569310352.db2.gz YRVWRJKZQFOIAP-OALUTQOASA-N 0 0 420.904 4.581 10 0 HJAERN COC(=O)c1ccc(C(c2ccc(C(=O)OC)cc2)C(Cl)(Cl)Cl)cc1 ZINC000048524207 569358390 /nfs/dbraw/zinc/35/83/90/569358390.db2.gz FJURLROHKYDJDD-UHFFFAOYSA-N 0 0 401.673 4.762 10 0 HJAERN C[C@@H]1Cn2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c3c(Cl)ccc(c32)O1 ZINC000008590191 571085142 /nfs/dbraw/zinc/08/51/42/571085142.db2.gz ZHQXEHXYLOEHRJ-SNVBAGLBSA-N 0 0 422.790 4.707 10 0 HJAERN O=C(Cc1ccc(N(Cc2ccccc2)C(=O)c2ccco2)cc1)NCc1ccccc1 ZINC000037555706 571314001 /nfs/dbraw/zinc/31/40/01/571314001.db2.gz XODKTOZFWXZGRG-UHFFFAOYSA-N 0 0 424.500 4.986 10 0 HJAERN COc1cc2c(cc1OC)[C@H](CC(C)=O)N(C)c1c3cc4c(cc3ccc1-2)OCO4 ZINC000013304756 291277166 /nfs/dbraw/zinc/27/71/66/291277166.db2.gz OLYNXAXGZUKQDD-IBGZPJMESA-N 0 0 405.450 4.723 10 0 biogenic HJAERN C[C@@]12C[C@@H](NC(=O)N1c1cccc(C(=O)NC3CCCCC3)c1)c1ccccc1O2 ZINC000004969270 132297081 /nfs/dbraw/zinc/29/70/81/132297081.db2.gz WEDSEINFYCZNAL-HYBUGGRVSA-N 0 0 405.498 4.519 10 0 HJAERN O=C(Nc1cccc(F)c1)C1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1 ZINC000008599829 132331143 /nfs/dbraw/zinc/33/11/43/132331143.db2.gz VXRYQXWTXAUVHV-UHFFFAOYSA-N 0 0 418.394 4.643 10 0 HJAERN COc1ccc(Cl)c(NC(=S)N(Cc2ccccc2F)C[C@H]2CCCO2)c1 ZINC000020228981 524186199 /nfs/dbraw/zinc/18/61/99/524186199.db2.gz AHIUBHKSCSORCM-MRXNPFEDSA-N 0 0 408.926 4.866 10 0 HJAERN Fc1ccc(NC(=S)N(Cc2ccco2)Cc2ccc3c(c2)OCO3)c(F)c1 ZINC000020479603 526353872 /nfs/dbraw/zinc/35/38/72/526353872.db2.gz XOFFCTFPGFSSGE-UHFFFAOYSA-N 0 0 402.422 4.686 10 0 HJAERN CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)c1C ZINC000005054060 557631426 /nfs/dbraw/zinc/63/14/26/557631426.db2.gz HMBJEAFCTHHWEY-FIKGOQFSSA-N 0 0 410.558 4.890 10 0 HJAERN O=C(NC1CCCCCC1)[C@H]1CC=CC[C@H]1C(=O)OCC(Cl)=C(Cl)Cl ZINC000005480343 557656558 /nfs/dbraw/zinc/65/65/58/557656558.db2.gz RFDMXJHAVMKBKT-UONOGXRCSA-N 0 0 408.753 4.837 10 0 HJAERN O=C(CCc1cccs1)N1CCC[C@@H](C(=O)Nc2ccc(-c3ccco3)cc2)C1 ZINC000012314064 558377519 /nfs/dbraw/zinc/37/75/19/558377519.db2.gz JNAQGUQQMNYACD-GOSISDBHSA-N 0 0 408.523 4.818 10 0 HJAERN O=C(N[C@@H](c1nnc(-c2ccccc2)o1)c1ccc(F)cc1)c1c(F)cccc1F ZINC000033048660 558760445 /nfs/dbraw/zinc/76/04/45/558760445.db2.gz YLGGYPUMFHUPLS-LJQANCHMSA-N 0 0 409.367 4.673 10 0 HJAERN CCN(CC)C(=O)Cn1c2c(-c3ccccc3)sc(=S)n2c2ccccc2c1=O ZINC000020378546 568602332 /nfs/dbraw/zinc/60/23/32/568602332.db2.gz VPVWWKYEVJYESM-UHFFFAOYSA-N 0 0 423.563 4.581 10 0 HJAERN CCN(Cc1ccccc1)C(=O)c1c(C)oc2ccn(Cc3ccccc3F)c(=O)c21 ZINC000096396529 568694449 /nfs/dbraw/zinc/69/44/49/568694449.db2.gz QHZUWWXCMJBRCB-UHFFFAOYSA-N 0 0 418.468 4.753 10 0 HJAERN Cc1cccc(Cn2c(C(=O)N3CCCC3)cc3cc(NC(=O)C(C)C)ccc32)c1 ZINC000096275191 568714268 /nfs/dbraw/zinc/71/42/68/568714268.db2.gz BIAXWVPKHADNNH-UHFFFAOYSA-N 0 0 403.526 4.829 10 0 HJAERN Cc1c(Cl)cccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000003021244 568840400 /nfs/dbraw/zinc/84/04/00/568840400.db2.gz ONWCPHAKOODGAZ-UHFFFAOYSA-N 0 0 424.925 4.605 10 0 HJAERN N=c1n(CC(=O)c2ccc(Br)cc2)c2ccccc2n1Cc1ccccc1 ZINC000015773808 569052065 /nfs/dbraw/zinc/05/20/65/569052065.db2.gz VQZPIRMHRTYCBB-UHFFFAOYSA-N 0 0 420.310 4.616 10 0 HJAERN C[C@@H](NC(=O)[C@H]1COc2ccc(NC(=O)c3ccc(F)cc3)cc2C1)c1ccccc1 ZINC000065081851 569172423 /nfs/dbraw/zinc/17/24/23/569172423.db2.gz XDEPHKUNSTYWNX-OXQOHEQNSA-N 0 0 418.468 4.507 10 0 HJAERN Cc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C(=O)N[C@H](C)c2ccccc2)CO3)cc1 ZINC000065081728 569172463 /nfs/dbraw/zinc/17/24/63/569172463.db2.gz SVMGVYOKSCMFFQ-XMSQKQJNSA-N 0 0 414.505 4.676 10 0 HJAERN Cc1cc(N2CCCC2)nc2ccc(NC(=O)CCC(=O)N(C)C3CCCCC3)cc12 ZINC000004563841 569255452 /nfs/dbraw/zinc/25/54/52/569255452.db2.gz DFWRRGVPETYBSV-UHFFFAOYSA-N 0 0 422.573 4.653 10 0 HJAERN Cc1nn(C)c2nc(OCc3cccc(Br)c3)cc(C(F)(F)F)c12 ZINC000045995755 571314310 /nfs/dbraw/zinc/31/43/10/571314310.db2.gz RUMDCRLBOLGBJS-UHFFFAOYSA-N 0 0 400.198 4.637 10 0 HJAERN Clc1ccccc1-c1nc(N2CCOCC2)nc2ccc(Br)cc21 ZINC000000754009 132232280 /nfs/dbraw/zinc/23/22/80/132232280.db2.gz IGGNELOWQVCTHY-UHFFFAOYSA-N 0 0 404.695 4.549 10 0 HJAERN CC[C@H](C(=O)Nc1cccc(Cl)c1)n1c(=O)c(C(F)(F)F)nc2ccccc21 ZINC000045895319 523803111 /nfs/dbraw/zinc/80/31/11/523803111.db2.gz QPZLSAOBZURBPZ-CQSZACIVSA-N 0 0 409.795 4.659 10 0 HJAERN Cc1cccc(N2CCN(c3nnc(Cc4ccncc4)c4ccccc43)C[C@H]2C)c1 ZINC000020354996 524562454 /nfs/dbraw/zinc/56/24/54/524562454.db2.gz QHENYCRUWZTSSB-HXUWFJFHSA-N 0 0 409.537 4.639 10 0 HJAERN Cc1ccc(C(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CN(C)CC4)cc1 ZINC000040570180 526242680 /nfs/dbraw/zinc/24/26/80/526242680.db2.gz BDBMWEZPTZUUAA-UHFFFAOYSA-N 0 0 403.507 4.666 10 0 HJAERN CN(Cc1ccco1)c1nc2cc(Cl)ccc2c2nnc(Cc3ccccc3)n21 ZINC000034699473 557397872 /nfs/dbraw/zinc/39/78/72/557397872.db2.gz RJMPXZWAAZDTTE-UHFFFAOYSA-N 0 0 403.873 4.751 10 0 HJAERN O=C(Nc1ccc(Cl)cn1)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 ZINC000003114892 557447751 /nfs/dbraw/zinc/44/77/51/557447751.db2.gz KIEJTTBGRPMGOZ-UHFFFAOYSA-N 0 0 417.778 4.716 10 0 HJAERN c1coc(CCCOc2nc(NCc3ccccc3)nc(NCc3ccccc3)n2)c1 ZINC000005518337 557659163 /nfs/dbraw/zinc/65/91/63/557659163.db2.gz PMITVTYWIKCPDB-UHFFFAOYSA-N 0 0 415.497 4.700 10 0 HJAERN CCOC(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccc(Br)cc21 ZINC000005717982 557670237 /nfs/dbraw/zinc/67/02/37/557670237.db2.gz ZQKZOXSMJSTEFU-UHFFFAOYSA-N 0 0 416.271 4.858 10 0 HJAERN O=C(c1ccc2ccccc2c1)[C@@H]1CCCN(C(=O)c2cccc(-c3ncc[nH]3)c2)C1 ZINC000012306976 558375566 /nfs/dbraw/zinc/37/55/66/558375566.db2.gz NDTHOZUCSDCUKP-HSZRJFAPSA-N 0 0 409.489 4.965 10 0 HJAERN O=C(c1ccc2ccccc2c1)[C@H]1CCCN(C(=O)c2cccc(-c3ncc[nH]3)c2)C1 ZINC000012306977 558375573 /nfs/dbraw/zinc/37/55/73/558375573.db2.gz NDTHOZUCSDCUKP-QHCPKHFHSA-N 0 0 409.489 4.965 10 0 HJAERN CCCOc1c(Br)cc(CNCc2ccccn2)cc1Br ZINC000020926983 558423977 /nfs/dbraw/zinc/42/39/77/558423977.db2.gz LXBMYQQOPUCTBZ-UHFFFAOYSA-N 0 0 414.141 4.685 10 0 HJAERN CCCCC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)N[C@@H](C)CCc1ccccc1)CO2 ZINC000065082224 558611471 /nfs/dbraw/zinc/61/14/71/558611471.db2.gz NSFYNDPOGDFSOG-GHTZIAJQSA-N 0 0 408.542 4.504 10 0 HJAERN Cc1ccc(CC(=O)N[C@H](c2nnc(-c3ccccc3)o2)c2ccc(F)cc2)cc1 ZINC000033266250 558763184 /nfs/dbraw/zinc/76/31/84/558763184.db2.gz NGTMXZZYTGLUGL-QFIPXVFZSA-N 0 0 401.441 4.632 10 0 HJAERN C[C@@H](C(=O)N1CCC(C)CC1)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000033113931 558875704 /nfs/dbraw/zinc/87/57/04/558875704.db2.gz VCDFBVOVOQGJKO-MRXNPFEDSA-N 0 0 415.965 4.568 10 0 HJAERN COc1cccc(-c2nc3ccc(-c4ccc(OC)c(OC)c4OC)cc3o2)c1O ZINC000023457249 559176210 /nfs/dbraw/zinc/17/62/10/559176210.db2.gz SQDQHMONOYWTKH-UHFFFAOYSA-N 0 0 407.422 4.902 10 0 HJAERN Cc1oc2ccn(Cc3ccccc3F)c(=O)c2c1C(=O)N1CCCc2ccccc21 ZINC000096396557 568745101 /nfs/dbraw/zinc/74/51/01/568745101.db2.gz MJRKUSMEWCOLNE-UHFFFAOYSA-N 0 0 416.452 4.683 10 0 HJAERN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CCC(=O)[C@@]4(C)OC(C)=O)[C@H]3CC[C@H]2C1 ZINC000247664555 568745597 /nfs/dbraw/zinc/74/55/97/568745597.db2.gz VQRXERHIFBGNDD-GKNYKYQOSA-N 0 0 418.574 4.852 10 0 HJAERN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CCC(=O)[C@@]4(C)OC(C)=O)[C@@H]3CC[C@H]2C1 ZINC000247664563 568745624 /nfs/dbraw/zinc/74/56/24/568745624.db2.gz VQRXERHIFBGNDD-LURMMINGSA-N 0 0 418.574 4.852 10 0 HJAERN C[C@@H]1CCC[C@H](C)N1C(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000002473774 568773788 /nfs/dbraw/zinc/77/37/88/568773788.db2.gz PTUDXDWIYCQXCC-TXEJJXNPSA-N 0 0 408.449 4.880 10 0 HJAERN COc1ccc(C2=NO[C@@H](CN(Cc3ccccc3F)C(=O)c3cccs3)C2)cc1 ZINC000035835769 569062021 /nfs/dbraw/zinc/06/20/21/569062021.db2.gz PNULJSGNUSOUEB-LJQANCHMSA-N 0 0 424.497 4.731 10 0 HJAERN CCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000035976602 569069667 /nfs/dbraw/zinc/06/96/67/569069667.db2.gz GIDVHAJURGRZIY-UHFFFAOYSA-N 0 0 405.498 4.883 10 0 HJAERN COc1ccc(-c2ncc(C(=O)NCC3CC3)c(Oc3ccc(Cl)cc3)n2)cc1 ZINC000035988148 569074236 /nfs/dbraw/zinc/07/42/36/569074236.db2.gz CECOQVZAJZUWBF-UHFFFAOYSA-N 0 0 409.873 4.738 10 0 HJAERN C[C@@H](NC(=O)[C@@H]1COc2ccc(NC(=O)c3ccc(F)cc3)cc2C1)c1ccccc1 ZINC000065081856 569172447 /nfs/dbraw/zinc/17/24/47/569172447.db2.gz XDEPHKUNSTYWNX-UZLBHIALSA-N 0 0 418.468 4.507 10 0 HJAERN COc1ccc([C@@H]2C[C@H](c3c(C)nn(-c4ccccc4)c3Cl)n3ncnc3N2)cc1 ZINC000007785823 569310363 /nfs/dbraw/zinc/31/03/63/569310363.db2.gz YRVWRJKZQFOIAP-RBUKOAKNSA-N 0 0 420.904 4.581 10 0 HJAERN COc1ccc(CNC(=O)/C=C/c2cccc(OC)c2OCc2ccccc2)cc1 ZINC000048544947 569358548 /nfs/dbraw/zinc/35/85/48/569358548.db2.gz BMLYSBBZEQOVSR-DTQAZKPQSA-N 0 0 403.478 4.612 10 0 HJAERN O=c1c2ccccc2n2c(-c3ccc(F)c(F)c3)nnc2n1Cc1ccccc1Cl ZINC000009252109 569392120 /nfs/dbraw/zinc/39/21/20/569392120.db2.gz IUUOOWVIJSMGEX-UHFFFAOYSA-N 0 0 422.822 4.691 10 0 HJAERN COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ocnc2C)c(C)c1C ZINC000020599005 525277832 /nfs/dbraw/zinc/27/78/32/525277832.db2.gz LHGOOXYFFRDDOX-HSZRJFAPSA-N 0 0 415.493 4.878 10 0 HJAERN COc1cc2c(cc1N1CC[C@H](C(=O)Nc3ccc(F)cc3)C1=O)oc1ccccc12 ZINC000034696171 557379613 /nfs/dbraw/zinc/37/96/13/557379613.db2.gz RGGIQEFGQUIHMX-QGZVFWFLSA-N 0 0 418.424 4.725 10 0 HJAERN CCCc1[nH]nc(-c2ccc(OC)c(OC)c2)c1NC(=O)c1cc(F)cc(F)c1 ZINC000034793913 557470493 /nfs/dbraw/zinc/47/04/93/557470493.db2.gz VBUVCSKJNYXNMK-UHFFFAOYSA-N 0 0 401.413 4.577 10 0 HJAERN Cc1ccc(NC(=O)CCSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 ZINC000020367702 558358482 /nfs/dbraw/zinc/35/84/82/558358482.db2.gz AMGKWBLCZRLMEV-UHFFFAOYSA-N 0 0 415.522 4.759 10 0 HJAERN O=C(c1nn(Cc2ccccc2)c2nccc(-c3cccs3)c12)N1CCCCC1 ZINC000023461020 558558758 /nfs/dbraw/zinc/55/87/58/558558758.db2.gz URUXEPGXXQTVGP-UHFFFAOYSA-N 0 0 402.523 4.834 10 0 HJAERN O=C(Cc1ccc(Cl)cc1)N[C@@H](c1nnc(-c2ccccc2)o1)c1ccccc1 ZINC000033274120 558763824 /nfs/dbraw/zinc/76/38/24/558763824.db2.gz LEECNIFFKICHRA-OAQYLSRUSA-N 0 0 403.869 4.838 10 0 HJAERN COCCN(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cc1 ZINC000071318104 558896991 /nfs/dbraw/zinc/89/69/91/558896991.db2.gz GLLFNZDVMSLOCL-UHFFFAOYSA-N 0 0 419.403 4.695 10 0 HJAERN O=C(c1ccc(Cl)nc1)N(Cc1ccco1)Cc1nc2cc(Cl)ccc2o1 ZINC000023436616 559174208 /nfs/dbraw/zinc/17/42/08/559174208.db2.gz FTEZZJKZNCLTFI-UHFFFAOYSA-N 0 0 402.237 4.965 10 0 HJAERN Cc1ccccc1Nc1cc(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2n1 ZINC000004910807 559202404 /nfs/dbraw/zinc/20/24/04/559202404.db2.gz KZNVYKQCVYQNIC-UHFFFAOYSA-N 0 0 411.461 4.946 10 0 HJAERN Cc1ccc(C)c(-c2cc(CN(Cc3ccco3)S(=O)(=O)c3ccccc3)no2)c1 ZINC000036005695 569075968 /nfs/dbraw/zinc/07/59/68/569075968.db2.gz PHLDGTZRJVKUGH-UHFFFAOYSA-N 0 0 422.506 4.943 10 0 HJAERN COCCN(Cc1csc(COc2cc(C)cc(C)c2)n1)C(=O)c1ccccc1C ZINC000036105241 569092778 /nfs/dbraw/zinc/09/27/78/569092778.db2.gz WKCUCRCYPLEMML-UHFFFAOYSA-N 0 0 424.566 4.936 10 0 HJAERN O=C(c1ccco1)N(Cc1cccc(Cl)c1)C[C@@H]1CC(c2cccc(F)c2)=NO1 ZINC000006871639 569162094 /nfs/dbraw/zinc/16/20/94/569162094.db2.gz VFPNALJOZJEHCS-IBGZPJMESA-N 0 0 412.848 4.908 10 0 HJAERN O=C(C1CCC1)N(Cc1cccc(Cl)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000006873944 569162644 /nfs/dbraw/zinc/16/26/44/569162644.db2.gz SLNBHNMUORLYDV-HXUWFJFHSA-N 0 0 400.881 4.801 10 0 HJAERN Cc1nc2c(C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)cnn2c(C)c1Cc1ccc(F)cc1 ZINC000006921390 569182472 /nfs/dbraw/zinc/18/24/72/569182472.db2.gz NPOBFDODWBNDPW-AYSMAOOMSA-N 0 0 408.521 4.631 10 0 HJAERN COc1ccc(-c2c(C)nn3c2nc(C)cc3N2CCc3ccccc32)cc1OC ZINC000004924875 569255615 /nfs/dbraw/zinc/25/56/15/569255615.db2.gz DMVZUTGWENQWRR-UHFFFAOYSA-N 0 0 400.482 4.725 10 0 HJAERN CC(C)(C)C(=O)OCOC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 ZINC000077286019 569283667 /nfs/dbraw/zinc/28/36/67/569283667.db2.gz INRVZKBGROWZLP-SFHVURJKSA-N 0 0 421.946 4.591 10 0 in-vitro HJAERN CCOc1cc(/C=C2/N=C(c3cccc4ccccc43)OC2=O)ccc1OC(C)=O ZINC000001051263 520622805 /nfs/dbraw/zinc/62/28/05/520622805.db2.gz HKWFHKNHPIYVFE-DEDYPNTBSA-N 0 0 401.418 4.508 10 0 HJAERN CC[C@H](C)c1ccc(-c2csc(NC(=O)Cn3ncc4ccccc4c3=O)n2)cc1 ZINC000032764397 522036511 /nfs/dbraw/zinc/03/65/11/522036511.db2.gz FPULRSXHWVCDCA-HNNXBMFYSA-N 0 0 418.522 4.672 10 0 HJAERN COc1cccc(N2C(=O)c3c(c4ccccc4n3C)[C@@H]2c2ccc(OC)c(O)c2)c1 ZINC000020415289 526140454 /nfs/dbraw/zinc/14/04/54/526140454.db2.gz USXBPDNAIFVDLG-QHCPKHFHSA-N 0 0 414.461 4.651 10 0 HJAERN O=C1[C@H]2Cc3c4ccccc4[nH]c3CN2C(=S)N1c1cc(Cl)ccc1Cl ZINC000006345172 557699646 /nfs/dbraw/zinc/69/96/46/557699646.db2.gz ULISAJWMUATFLB-QGZVFWFLSA-N 0 0 402.306 4.533 10 0 HJAERN OCc1nc(Br)cn1C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000085347636 559056622 /nfs/dbraw/zinc/05/66/22/559056622.db2.gz ITXHEBAXRXGGSO-UHFFFAOYSA-N 0 0 419.322 4.978 10 0 HJAERN COc1cc(OC)c([C@H]2c3c(c(OC)cc(OC)c3OC)C=C(C)[C@@H]2C)cc1OC ZINC000004098825 560196242 /nfs/dbraw/zinc/19/62/42/560196242.db2.gz MWJAXRZVJODRGN-FPTDNZKUSA-N 0 0 414.498 4.923 10 0 in-vitro HJAERN O=c1c2ccccc2n2c(-c3cccc(Cl)c3)nnc2n1Cc1ccc(F)cc1 ZINC000006781207 568459182 /nfs/dbraw/zinc/45/91/82/568459182.db2.gz XMCWYTYKJVAKRA-UHFFFAOYSA-N 0 0 404.832 4.552 10 0 HJAERN COc1ccc(NC(=O)c2ccc(CN3CCCn4nc(C)cc43)cc2)cc1Cl ZINC000020995949 568656702 /nfs/dbraw/zinc/65/67/02/568656702.db2.gz QJAADEMAYNMTJV-UHFFFAOYSA-N 0 0 410.905 4.516 10 0 HJAERN Cc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc4c(c3)OCCO4)nc21 ZINC000004273223 568957684 /nfs/dbraw/zinc/95/76/84/568957684.db2.gz MCJXCPVKPONZQL-UHFFFAOYSA-N 0 0 417.490 4.618 10 0 HJAERN CC(C)(C)C(=O)OCOC(=O)[C@@H](c1ccccc1Cl)N1CCc2sccc2C1 ZINC000077286016 569283661 /nfs/dbraw/zinc/28/36/61/569283661.db2.gz INRVZKBGROWZLP-GOSISDBHSA-N 0 0 421.946 4.591 10 0 in-vitro HJAERN CCOc1ccc(NC(=O)N2CCc3nc(-c4ccc(OC)cc4)sc3C2)cc1 ZINC000035480482 571313698 /nfs/dbraw/zinc/31/36/98/571313698.db2.gz QJGXHNRHZWRQHT-UHFFFAOYSA-N 0 0 409.511 4.808 10 0 HJAERN O=C(/C=C\c1c(F)cccc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000005932209 132308660 /nfs/dbraw/zinc/30/86/60/132308660.db2.gz DFNHGAUSFJSCNM-FPLPWBNLSA-N 0 0 412.814 4.860 10 0 HJAERN CCc1ccc(S(=O)(=O)N2CCC(Cc3ccc(-n4cccc4)cc3)CC2)cc1 ZINC000023308905 524011649 /nfs/dbraw/zinc/01/16/49/524011649.db2.gz BVTFTULHWCXSRV-UHFFFAOYSA-N 0 0 408.567 4.683 10 0 HJAERN COc1ccc(N(Cc2ccccc2Cl)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000036246187 524369217 /nfs/dbraw/zinc/36/92/17/524369217.db2.gz JGJXGJGLVZJDOS-UHFFFAOYSA-N 0 0 405.878 4.883 10 0 HJAERN CCCCC(=O)N1CCN(c2nc(Cc3ccccc3)nc3sc(C)c(C)c32)CC1 ZINC000035866835 534934278 /nfs/dbraw/zinc/93/42/78/534934278.db2.gz KZQOGIMLGSBJTQ-UHFFFAOYSA-N 0 0 422.598 4.738 10 0 HJAERN CC1=C(C(=O)Nc2ccccc2)C(c2ccccn2)C(C(=O)Nc2ccccc2)=C(C)N1 ZINC000001108096 557180992 /nfs/dbraw/zinc/18/09/92/557180992.db2.gz YTMCDJOLLXZCLE-UHFFFAOYSA-N 0 0 424.504 4.594 10 0 HJAERN O=C(NC1CCCCCC1)[C@@H]1CC=CC[C@@H]1C(=O)OCC(Cl)=C(Cl)Cl ZINC000005480340 557656543 /nfs/dbraw/zinc/65/65/43/557656543.db2.gz RFDMXJHAVMKBKT-KGLIPLIRSA-N 0 0 408.753 4.837 10 0 HJAERN Cc1c2c(nn1-c1ccccc1)c(SCC(=O)NCCC1=CCCCC1)nnc2C ZINC000006945137 557731017 /nfs/dbraw/zinc/73/10/17/557731017.db2.gz MEGLTBRGCXGOSR-UHFFFAOYSA-N 0 0 421.570 4.531 10 0 HJAERN Cc1cccc(NC(=O)CCSc2nnc(-c3ccncc3)n2-c2ccccc2)c1 ZINC000020408223 558360606 /nfs/dbraw/zinc/36/06/06/558360606.db2.gz SAJZJCAWRHCNJO-UHFFFAOYSA-N 0 0 415.522 4.759 10 0 HJAERN CCOc1cccc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)c1OCc1ccccc1F ZINC000013729989 558586060 /nfs/dbraw/zinc/58/60/60/558586060.db2.gz CZMHXBAHTSMHDO-UHFFFAOYSA-N 0 0 409.457 4.791 10 0 HJAERN CCS(=O)(=O)N1CC=C(c2c(C)n(Cc3cccc(F)c3)c3ccccc32)CC1 ZINC000035421292 558791093 /nfs/dbraw/zinc/79/10/93/558791093.db2.gz NLXBVBNKGLGWHF-UHFFFAOYSA-N 0 0 412.530 4.576 10 0 HJAERN Cc1[nH]c2ccc(C(=O)N3CCC[C@@](CO)(Cc4cccc(Cl)c4)C3)cc2c1C ZINC000014966957 568488523 /nfs/dbraw/zinc/48/85/23/568488523.db2.gz CBQSNPTXXZMZDB-XMMPIXPASA-N 0 0 410.945 4.896 10 0 HJAERN COc1ccc(CN(Cc2ccccn2)C(=O)/C=C/c2ccccc2Cl)cc1OC ZINC000014991569 568719436 /nfs/dbraw/zinc/71/94/36/568719436.db2.gz FAQMBGWVVZUYFH-ACCUITESSA-N 0 0 422.912 4.994 10 0 HJAERN O=C(NCc1cc2cc(Cl)ccc2[nH]1)c1cc(COc2c(F)cccc2F)on1 ZINC000012459833 568756603 /nfs/dbraw/zinc/75/66/03/568756603.db2.gz BWLCPAVZFWMVQO-UHFFFAOYSA-N 0 0 417.799 4.597 10 0 HJAERN CCOC(=O)c1sc2ncnc(Nc3cc(Cl)c(OC)cc3OC)c2c1C ZINC000003015182 568838497 /nfs/dbraw/zinc/83/84/97/568838497.db2.gz ZQDXRHHRPCEQRT-UHFFFAOYSA-N 0 0 407.879 4.591 10 0 HJAERN CCCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc3occc3c2)cc1 ZINC000669385147 569040302 /nfs/dbraw/zinc/04/03/02/569040302.db2.gz AKTJBBGHNVTGKV-JOCHJYFZSA-N 0 0 420.465 4.593 10 0 HJAERN CCCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc3occc3c2)cc1 ZINC000669385148 569040344 /nfs/dbraw/zinc/04/03/44/569040344.db2.gz AKTJBBGHNVTGKV-QFIPXVFZSA-N 0 0 420.465 4.593 10 0 HJAERN Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)NC(C)(C)C)C1CC1 ZINC000035775523 569058669 /nfs/dbraw/zinc/05/86/69/569058669.db2.gz CRYKVXOYLFKHKF-UHFFFAOYSA-N 0 0 413.587 4.558 10 0 HJAERN COc1cccc(/C=C/C(=O)Nc2ccccc2[N+](=O)[O-])c1OCc1ccccc1 ZINC000048544945 569358574 /nfs/dbraw/zinc/35/85/74/569358574.db2.gz RVUVKVWVPOCVBA-CCEZHUSRSA-N 0 0 404.422 4.834 10 0 HJAERN O=C(NCc1ccco1)[C@H]1CC[C@H](c2ccc(F)cc2)N(C(=O)Nc2ccccc2)C1 ZINC000037278020 571313845 /nfs/dbraw/zinc/31/38/45/571313845.db2.gz RBMKWXIXQUAXHG-PGRDOPGGSA-N 0 0 421.472 4.720 10 0 HJAERN COc1ccccc1CCNc1cc(S(=O)(=O)c2ccccc2)c(Cl)s1 ZINC000032634085 524422398 /nfs/dbraw/zinc/42/23/98/524422398.db2.gz JWNNVOAVSGMIGT-UHFFFAOYSA-N 0 0 407.944 4.898 10 0 HJAERN Cc1cc2nc(N3CCC(C(=O)N[C@H]4CCc5ccccc54)CC3)nc(C)c2cc1C ZINC000020450187 525677657 /nfs/dbraw/zinc/67/76/57/525677657.db2.gz MIDGNRSXVFOMEC-QHCPKHFHSA-N 0 0 414.553 4.575 10 0 HJAERN N[C@@H](Cc1ccccc1)c1nnc(SCc2ccc(Br)cc2F)o1 ZINC000040173869 527337291 /nfs/dbraw/zinc/33/72/91/527337291.db2.gz VZHKUZHICDCFNS-HNNXBMFYSA-N 0 0 408.296 4.506 10 0 HJAERN Cc1c(C(=O)NCc2ccc(Cl)cc2)sc2ncnc(NCc3ccco3)c12 ZINC000012281002 558365233 /nfs/dbraw/zinc/36/52/33/558365233.db2.gz RBMQSULVMIHYHG-UHFFFAOYSA-N 0 0 412.902 4.788 10 0 HJAERN CCS(=O)(=O)N1CC=C(c2c(C)n(Cc3ccc(F)cc3)c3ccccc32)CC1 ZINC000035405959 558790947 /nfs/dbraw/zinc/79/09/47/558790947.db2.gz UXPSPDXUBOLUAM-UHFFFAOYSA-N 0 0 412.530 4.576 10 0 HJAERN CCCCOC(=O)c1cc(C2CCC3(CC2)OCCO3)c2cc(F)cc(F)c2n1 ZINC000584906971 559035875 /nfs/dbraw/zinc/03/58/75/559035875.db2.gz HGTJEASLCICZGM-UHFFFAOYSA-N 0 0 405.441 4.871 10 0 HJAERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43CO)[C@@H]1CC[C@H]2OC(=O)c1ccccc1 ZINC000118912715 559205069 /nfs/dbraw/zinc/20/50/69/559205069.db2.gz HPNPWGLKVZAMPM-LOIFCEGPSA-N 0 0 410.554 4.508 10 0 HJAERN O=C(NCc1cccnc1)c1cc(Sc2ccc(F)cc2F)nc2ccccc21 ZINC000017355377 560709683 /nfs/dbraw/zinc/70/96/83/560709683.db2.gz CVOOOECUHRTPEI-UHFFFAOYSA-N 0 0 407.445 4.989 10 0 HJAERN O=C(CCOC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)OCc1ccccc1 ZINC000583652963 569009369 /nfs/dbraw/zinc/00/93/69/569009369.db2.gz MSUZWJWKCFGMRU-UHFFFAOYSA-N 0 0 422.864 4.861 10 0 HJAERN CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c6ccccc6[nH]c5[C@@]43C)C2=C[C@H]1O ZINC000085599508 571786273 /nfs/dbraw/zinc/78/62/73/571786273.db2.gz FROHWGGMFSFTTA-PEYQONPESA-N 0 0 421.581 4.634 10 0 endogenous,in-man HJAERN COc1ccc(NC(=O)N[C@@H]2C=C[C@@H](c3c(C)nn(Cc4ccccc4)c3C)C2)cc1 ZINC000008624192 291277784 /nfs/dbraw/zinc/27/77/84/291277784.db2.gz RUOFWRGVXHARRZ-IFMALSPDSA-N 0 0 416.525 4.791 10 0 HJAERN COc1cccc(CN(Cc2cccnc2)C(=S)Nc2ccc(C)cc2)c1OC ZINC000020367835 525923462 /nfs/dbraw/zinc/92/34/62/525923462.db2.gz GUEJLRQHAHSRIN-UHFFFAOYSA-N 0 0 407.539 4.806 10 0 HJAERN CN(C)c1ccc([C@@H]2c3cc4c(cc3O[C@@]3([NH+]5CCCC5)CCCC[C@@H]23)OCO4)cc1 ZINC000005529507 557659801 /nfs/dbraw/zinc/65/98/01/557659801.db2.gz USKJNHPBPLFYBJ-BYXVTNLJSA-N 0 0 420.553 4.988 10 0 HJAERN COc1ccc(NC(=O)Nc2nn(Cc3ccccc3Cl)cc2Cl)cc1OC ZINC000020259154 558352472 /nfs/dbraw/zinc/35/24/72/558352472.db2.gz LESRFTGIJQFNHT-UHFFFAOYSA-N 0 0 421.284 4.899 10 0 HJAERN O=C(CCc1cccs1)N1CCC[C@H](C(=O)Nc2ccc(-c3ccco3)cc2)C1 ZINC000012314065 558377562 /nfs/dbraw/zinc/37/75/62/558377562.db2.gz JNAQGUQQMNYACD-SFHVURJKSA-N 0 0 408.523 4.818 10 0 HJAERN CCN(CC)COC(=O)c1ccc(NC(=O)COc2cc(C)ccc2C(C)C)cc1 ZINC000020608621 558389070 /nfs/dbraw/zinc/38/90/70/558389070.db2.gz CKNQVJQFKNIQTJ-UHFFFAOYSA-N 0 0 412.530 4.592 10 0 HJAERN COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)ccc1OCC=C(C)C ZINC000014658163 558662900 /nfs/dbraw/zinc/66/29/00/558662900.db2.gz WXYFFRZGPDZASV-QKFIJCJASA-N 0 0 424.493 4.844 10 0 biogenic,in-vitro HJAERN COc1ccc(NC(=O)N2CCC[C@H](C(=O)c3cc(F)ccc3OC)C2)cc1Cl ZINC000011874019 559264928 /nfs/dbraw/zinc/26/49/28/559264928.db2.gz MYJHGLJGRIJAPT-ZDUSSCGKSA-N 0 0 420.868 4.623 10 0 HJAERN Cc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2cccc(C(=O)N3CCC[C@@H](C)C3)c2)C(=O)N1 ZINC000020849214 560886295 /nfs/dbraw/zinc/88/62/95/560886295.db2.gz NFXKAXURRRGHMI-IUBQTAPSSA-N 0 0 419.525 4.637 10 0 HJAERN Cc1ccc(CCC(=O)Nc2ccc3c(c2)CN(C(=O)c2ccsc2)CC3)cc1 ZINC000012715484 568917989 /nfs/dbraw/zinc/91/79/89/568917989.db2.gz JTMMIKXBOVMMDA-UHFFFAOYSA-N 0 0 404.535 4.826 10 0 HJAERN O=C(Nc1cccnc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 ZINC000006445258 569031197 /nfs/dbraw/zinc/03/11/97/569031197.db2.gz GWQFTKOAXPTZAS-GOEBONIOSA-N 0 0 421.810 4.844 10 0 HJAERN Cc1ccc(C(=O)Nc2ccc3c(c2)C[C@H](C(=O)N[C@H](C)c2ccccc2)CO3)cc1 ZINC000065081725 569172434 /nfs/dbraw/zinc/17/24/34/569172434.db2.gz SVMGVYOKSCMFFQ-GCJKJVERSA-N 0 0 414.505 4.676 10 0 HJAERN O=C(c1cc2sccc2n1Cc1ccc2c(c1)OCO2)N1CCc2ccccc2C1 ZINC000037525918 569304071 /nfs/dbraw/zinc/30/40/71/569304071.db2.gz APESLNRGIPXPFA-UHFFFAOYSA-N 0 0 416.502 4.678 10 0 HJAERN COc1ccc([C@H]2C[C@@H](c3c(C)nn(-c4ccccc4)c3Cl)n3ncnc3N2)cc1 ZINC000007785814 569310384 /nfs/dbraw/zinc/31/03/84/569310384.db2.gz YRVWRJKZQFOIAP-MOPGFXCFSA-N 0 0 420.904 4.581 10 0 HJAERN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccsc2)s1 ZINC000048545092 569358567 /nfs/dbraw/zinc/35/85/67/569358567.db2.gz INBDHHMYUBCTPW-UHFFFAOYSA-N 0 0 417.552 4.838 10 0 HJAERN CC(C)(C)Sc1ccc(NC(=O)N2CCC[C@H](c3n[nH]cc3C(N)=O)C2)cc1 ZINC000328603964 569417222 /nfs/dbraw/zinc/41/72/22/569417222.db2.gz HWCQVMFMAAFRTD-ZDUSSCGKSA-N 0 0 401.536 4.595 10 0 HJAERN CC(C)CCN1C(=O)c2sccc2-n2cccc2[C@@H]1C(=O)NC1CCCCCC1 ZINC000021522797 571314935 /nfs/dbraw/zinc/31/49/35/571314935.db2.gz LCZTWEXINQAPFV-HXUWFJFHSA-N 0 0 413.587 4.921 10 0 HJAERN CC[C@@H](C)c1ccc(-c2csc(NC(=O)Cn3ncc4ccccc4c3=O)n2)cc1 ZINC000032764395 522426908 /nfs/dbraw/zinc/42/69/08/522426908.db2.gz FPULRSXHWVCDCA-OAHLLOKOSA-N 0 0 418.522 4.672 10 0 HJAERN COC(=O)CC[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]3CC[C@@]21C ZINC000390822677 523114862 /nfs/dbraw/zinc/11/48/62/523114862.db2.gz GRQROVWZGGDYSW-ZWPNKPNHSA-N 0 0 406.607 4.566 10 0 HJAERN CN(Cc1nc2ccccc2o1)C(=O)c1cc(COc2ccc3c(c2)CCCC3)on1 ZINC000012595522 523565646 /nfs/dbraw/zinc/56/56/46/523565646.db2.gz JTXGKDHEBKUZTI-UHFFFAOYSA-N 0 0 417.465 4.546 10 0 HJAERN CC(/C=N/NC(=O)COc1ccc(OCc2ccccc2)cc1)=C/c1ccccc1 ZINC000048572703 558846289 /nfs/dbraw/zinc/84/62/89/558846289.db2.gz AKEAURLDRJEILA-YGCGRPBFSA-N 0 0 400.478 4.850 10 0 HJAERN CC(C)=CC(=O)OC[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@@H]3O ZINC000096023599 559089699 /nfs/dbraw/zinc/08/96/99/559089699.db2.gz HGXSLFHBGBEREA-DDUYGNKYSA-N 0 0 404.591 4.631 10 0 biogenic HJAERN O=C(Nc1nnc(SCCCOc2ccccc2)s1)[C@H]1C[C@H]1c1ccccc1 ZINC000096280174 559108628 /nfs/dbraw/zinc/10/86/28/559108628.db2.gz LZVKGSYXBMLDHH-ROUUACIJSA-N 0 0 411.552 4.842 10 0 HJAERN Nc1cc(F)c2c(c1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)CCO2 ZINC000725259832 559163776 /nfs/dbraw/zinc/16/37/76/559163776.db2.gz JXXSRTQCKJGEGR-UHFFFAOYSA-N 0 0 404.441 4.551 10 0 HJAERN O=C(c1ccc2ccccc2n1)N(Cc1ccc(O[C@@H]2CCOC2)cc1)C1CCCC1 ZINC000011813352 559260261 /nfs/dbraw/zinc/26/02/61/559260261.db2.gz GZNWLIMTIUMQAA-HSZRJFAPSA-N 0 0 416.521 4.988 10 0 HJAERN O=C(CCN1c2ccccc2Sc2ncccc2C1=O)Nc1ccc(Cl)cc1 ZINC000020993239 568656238 /nfs/dbraw/zinc/65/62/38/568656238.db2.gz HUMIQGCYWUVEHN-UHFFFAOYSA-N 0 0 409.898 4.875 10 0 HJAERN CCCC1=NS(=O)(=O)c2cc(NC(=O)c3ccccc3C)ccc2N1CC(C)C ZINC000096289641 568720235 /nfs/dbraw/zinc/72/02/35/568720235.db2.gz DNTMTTQLCHDTFP-UHFFFAOYSA-N 0 0 413.543 4.611 10 0 HJAERN CCc1oc2ccccc2c1[C@@H](O)c1cc(Br)c(C)c(Br)c1 ZINC000238852702 568726957 /nfs/dbraw/zinc/72/69/57/568726957.db2.gz HDVKSPUZURDZDG-SFHVURJKSA-N 0 0 424.132 5.910 10 0 HJAERN COc1ccc(C2=NO[C@H](CN(Cc3ccccc3F)C(=O)c3cccs3)C2)cc1 ZINC000035835765 569062038 /nfs/dbraw/zinc/06/20/38/569062038.db2.gz PNULJSGNUSOUEB-IBGZPJMESA-N 0 0 424.497 4.731 10 0 HJAERN COc1ccc(-c2ncc(C(=O)N3CCC(C)CC3)c(N(C)c3ccccc3)n2)cc1 ZINC000035988136 569074232 /nfs/dbraw/zinc/07/42/32/569074232.db2.gz JNEBINHCNKHEJY-UHFFFAOYSA-N 0 0 416.525 4.792 10 0 HJAERN COc1cccc(C(=O)N(Cc2nccn2Cc2c(C)cc(C)cc2C)C(C)C)c1 ZINC000006723816 569100506 /nfs/dbraw/zinc/10/05/06/569100506.db2.gz FTRGLLQZNRDEFL-UHFFFAOYSA-N 0 0 405.542 4.916 10 0 HJAERN Cn1ccnc1[C@H](O)c1ccc(Oc2ccc(C3(C(C)(C)C)OCCO3)cc2)cc1 ZINC000048546984 569358706 /nfs/dbraw/zinc/35/87/06/569358706.db2.gz PYOVAYFGBCVLGK-OAQYLSRUSA-N 0 0 408.498 4.540 10 0 HJAERN O=C(NCCc1ccccc1)[C@@H]1c2ccccc2C(=O)N1Cc1ccc(F)cc1Cl ZINC000009615249 571274121 /nfs/dbraw/zinc/27/41/21/571274121.db2.gz YGUAMIPSMMBCLG-QFIPXVFZSA-N 0 0 422.887 4.535 10 0 HJAERN COc1ccc(-c2cc(CN(Cc3ccco3)C(=O)C3CCCC3)no2)cc1OC ZINC000036019134 571313874 /nfs/dbraw/zinc/31/38/74/571313874.db2.gz MXMMJMFMCZYSBX-UHFFFAOYSA-N 0 0 410.470 4.671 10 0 HJAERN Cc1cccc(N2CCN(C(=S)Nc3ccc(Br)cc3)CC2)c1C ZINC000005571264 132306834 /nfs/dbraw/zinc/30/68/34/132306834.db2.gz ZYLTZWLEWANPCP-UHFFFAOYSA-N 0 0 404.377 4.585 10 0 HJAERN CCN(C(=O)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1)c1ccccc1C ZINC000020585147 520022000 /nfs/dbraw/zinc/02/20/00/520022000.db2.gz NMIROWIWNMOIAS-GOSISDBHSA-N 0 0 423.944 4.574 10 0 HJAERN N[C@H](Cc1ccccc1)c1nnc(SCc2ccc(Br)cc2F)o1 ZINC000040173871 527389398 /nfs/dbraw/zinc/38/93/98/527389398.db2.gz VZHKUZHICDCFNS-OAHLLOKOSA-N 0 0 408.296 4.506 10 0 HJAERN Cc1cccc(-n2cc(CNCc3cn4ccsc4n3)c(-c3cccc(F)c3)n2)c1 ZINC000023158534 558539855 /nfs/dbraw/zinc/53/98/55/558539855.db2.gz SGLOFXPCUOCYNZ-UHFFFAOYSA-N 0 0 417.513 4.986 10 0 HJAERN Cc1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)Nc3ccc(F)cc3)C2)cc1C ZINC000065136452 558625648 /nfs/dbraw/zinc/62/56/48/558625648.db2.gz NPABLLJLCQNWSP-LJQANCHMSA-N 0 0 411.521 4.783 10 0 HJAERN Cc1ccc(CNC(=O)CC[C@@H]2CCCN(C(=O)Nc3ccc(F)cc3)C2)cc1C ZINC000065136450 558625794 /nfs/dbraw/zinc/62/57/94/558625794.db2.gz NPABLLJLCQNWSP-IBGZPJMESA-N 0 0 411.521 4.783 10 0 HJAERN CCCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)C(C)(C)C)CC2 ZINC000037602418 558805641 /nfs/dbraw/zinc/80/56/41/558805641.db2.gz USUOWTNLDHOSHW-FDDCHVKYSA-N 0 0 422.569 4.500 10 0 HJAERN Cc1c(C(=O)NC[C@H](O)c2cccc(Cl)c2)sc2nc(C(C)(C)C)nc(C)c12 ZINC000058010196 558894896 /nfs/dbraw/zinc/89/48/96/558894896.db2.gz JXBRWJCATBSDJL-HNNXBMFYSA-N 0 0 417.962 4.722 10 0 HJAERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43CO)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 ZINC000118912716 559205109 /nfs/dbraw/zinc/20/51/09/559205109.db2.gz HPNPWGLKVZAMPM-YZZOFKFNSA-N 0 0 410.554 4.508 10 0 HJAERN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000006036243 560204646 /nfs/dbraw/zinc/20/46/46/560204646.db2.gz LOJPGRHPJBGMMF-CNZSLQMUSA-N 0 0 404.591 4.775 10 0 in-vitro HJAERN CCN(CC)c1cc(C)c2cc(NC(=O)Cn3nc(C(F)(F)F)cc3C)ccc2n1 ZINC000002458824 560770883 /nfs/dbraw/zinc/77/08/83/560770883.db2.gz ARKVJMZAVGOSNJ-UHFFFAOYSA-N 0 0 419.451 4.552 10 0 HJAERN O=C(CN1c2ccccc2N=C(c2cccs2)CC1=O)Nc1ccc2c(c1)CCC2 ZINC000101321235 560791761 /nfs/dbraw/zinc/79/17/61/560791761.db2.gz NONIZNBBTMGPJB-UHFFFAOYSA-N 0 0 415.518 4.733 10 0 HJAERN O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCCC1=CCCCC1 ZINC000012040078 560887749 /nfs/dbraw/zinc/88/77/49/560887749.db2.gz HGWCXAQGPQLMPX-SANMLTNESA-N 0 0 404.554 4.818 10 0 HJAERN COc1ccccc1C(=O)N1CCOc2ccc(COCc3cccc(F)c3)cc2C1 ZINC000033297033 568513164 /nfs/dbraw/zinc/51/31/64/568513164.db2.gz PYKUKISVYSBXCY-UHFFFAOYSA-N 0 0 421.468 4.586 10 0 HJAERN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CCC(=O)[C@]4(C)OC(C)=O)[C@@H]3CC[C@H]2C1 ZINC000247664568 568745673 /nfs/dbraw/zinc/74/56/73/568745673.db2.gz VQRXERHIFBGNDD-WPHINIPFSA-N 0 0 418.574 4.852 10 0 HJAERN COC[C@](C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC ZINC000252494970 568752152 /nfs/dbraw/zinc/75/21/52/568752152.db2.gz OJIMFNHWDJRYRX-RUZDIDTESA-N 0 0 404.506 4.821 10 0 HJAERN O=C(Nc1cccnc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 ZINC000006445253 569031198 /nfs/dbraw/zinc/03/11/98/569031198.db2.gz GWQFTKOAXPTZAS-ZBFHGGJFSA-N 0 0 421.810 4.844 10 0 HJAERN CCOc1ccc(-c2c(C)nn3c2NCN(Cc2ccc(C)cc2)C3)cc1OCC ZINC000006737342 569104959 /nfs/dbraw/zinc/10/49/59/569104959.db2.gz WNRGKUDRSYRFCZ-UHFFFAOYSA-N 0 0 406.530 4.807 10 0 HJAERN Cc1ccc(C(=O)Nc2ccc3c(c2)C[C@H](C(=O)N[C@@H](C)c2ccccc2)CO3)cc1 ZINC000065081720 569172331 /nfs/dbraw/zinc/17/23/31/569172331.db2.gz SVMGVYOKSCMFFQ-AVRDEDQJSA-N 0 0 414.505 4.676 10 0 HJAERN CC1=C(C#N)[C@H](c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C2=C(CCCC2=O)N1 ZINC000048534466 569358414 /nfs/dbraw/zinc/35/84/14/569358414.db2.gz LXTXJPSMWHOONR-HXUWFJFHSA-N 0 0 409.829 5.000 10 0 HJAERN C1=CSC(=c2c3[nH]s[nH]c3c(=C3SC=CS3)c3[nH]s[nH]c32)S1 ZINC000263618832 571043524 /nfs/dbraw/zinc/04/35/24/571043524.db2.gz VSVUETUFDIWUGS-UHFFFAOYSA-N 0 0 400.626 4.587 10 0 HJAERN CCn1c2ccccc2c2sc(C(=O)N(CCCOC)Cc3ccco3)cc2c1=O ZINC000009611148 571273650 /nfs/dbraw/zinc/27/36/50/571273650.db2.gz LVGIMEDQLWAQAE-UHFFFAOYSA-N 0 0 424.522 4.508 10 0 HJAERN