smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000000631532 193859215 /nfs/dbraw/zinc/85/92/15/193859215.db2.gz JXNPOSCJTXICBM-VMOHIOPYSA-N 0 0 530.961 3.135 10 0 KGAERN COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000000633303 193860145 /nfs/dbraw/zinc/86/01/45/193860145.db2.gz HFUIVTCCCYGELD-IYMWYRQMSA-N 0 0 557.422 3.105 10 0 KGAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000000635437 193860860 /nfs/dbraw/zinc/86/08/60/193860860.db2.gz LBTDBHUUZYSXKG-JUTHHCEFSA-N 0 0 526.998 3.386 10 0 KGAERN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000000635590 193860957 /nfs/dbraw/zinc/86/09/57/193860957.db2.gz LROMXWFTUFAANB-IYMWYRQMSA-N 0 0 557.422 3.105 10 0 KGAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000000635596 193861390 /nfs/dbraw/zinc/86/13/90/193861390.db2.gz YXLDQDNPXKGCBX-ZSJKCPIUSA-N 0 0 566.632 3.140 10 0 KGAERN CN(CC(=O)[O-])c1c(F)c(Oc2cccc(C3=[NH+]CCN3C)c2)nc(Oc2cc(C(N)=[NH2+])ccc2[O-])c1F ZINC000001902827 551731544 /nfs/dbraw/zinc/73/15/44/551731544.db2.gz NPNSVNGQJGRSNR-UHFFFAOYSA-N 0 0 526.500 3.147 10 0 in-man KGAERN COc1ccccc1-n1c2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)n2c2ccccc2c1=O ZINC000002624758 552138403 /nfs/dbraw/zinc/13/84/03/552138403.db2.gz JTEYWAMYADWELW-UHFFFAOYSA-N 0 0 513.535 3.348 10 0 KGAERN CCOC(=O)CC(=O)CSc1nc2sc(C(=O)OCC)c(C)c2c(=O)n1Cc1ccc2c(c1)OCO2 ZINC000003010512 552256409 /nfs/dbraw/zinc/25/64/09/552256409.db2.gz HPOOVAHAWSFIEF-UHFFFAOYSA-N 0 0 532.596 3.335 10 0 KGAERN NC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3C(N)=O)cc2)cc1 ZINC000003139627 552294220 /nfs/dbraw/zinc/29/42/20/552294220.db2.gz WOEFMDFGFRBGQA-UHFFFAOYSA-N 0 0 542.573 3.222 10 0 KGAERN CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(C)=O)CC4)CC2)cc1 ZINC000003654964 552403246 /nfs/dbraw/zinc/40/32/46/552403246.db2.gz XYTSFFIPEAMGLC-UHFFFAOYSA-N 0 0 506.422 3.072 10 0 KGAERN C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](CC(=O)N3CCOCC3)c3nc(NC(=O)c4cccs4)sc3C[C@H]12 ZINC000003841113 291792174 /nfs/dbraw/zinc/79/21/74/291792174.db2.gz MPKCWYPQJORZNZ-GWKZUWMJSA-N 0 0 519.689 3.121 10 0 KGAERN CC(=O)Oc1cc(-c2coc3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3c2=O)cc(OC(C)=O)c1OC(C)=O ZINC000003978508 561692170 /nfs/dbraw/zinc/69/21/70/561692170.db2.gz VFQVOTVAPPYKEC-UHFFFAOYSA-N 0 0 570.459 3.012 10 0 in-vitro KGAERN CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br ZINC000003986667 561692863 /nfs/dbraw/zinc/69/28/63/561692863.db2.gz ZNSULAZTNWFKEW-UHFFFAOYSA-N 0 0 547.458 3.040 10 0 in-vitro KGAERN CC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3cnc(N)nc32)CC1)OCOC(=O)C(C)(C)C ZINC000003989271 561693153 /nfs/dbraw/zinc/69/31/53/561693153.db2.gz JLKJXDOWBVVABZ-UHFFFAOYSA-N 0 0 527.515 3.235 10 0 KGAERN COc1cc2c(cc1OC)c(-c1ccc3c(c1)OCO3)c1c(c2O[C@H]2OC[C@@H](OC)[C@H](OC)[C@H]2O)COC1=O ZINC000004098752 560196113 /nfs/dbraw/zinc/19/61/13/560196113.db2.gz FCOQWUOWHWHTJP-XSQFNYNFSA-N 0 0 540.521 3.049 10 0 in-vitro KGAERN COc1cc2c(cc1OC)c(-c1ccc3c(c1)OCO3)c1c(c2O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2O)COC1=O ZINC000004098753 561693913 /nfs/dbraw/zinc/69/39/13/561693913.db2.gz FCOQWUOWHWHTJP-DZXBDMBVSA-N 0 0 540.521 3.049 10 0 in-vitro KGAERN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)C1CCCCC1 ZINC000004200779 552448436 /nfs/dbraw/zinc/44/84/36/552448436.db2.gz KMYULZJNCQQHRE-KAYWLYCHSA-N 0 0 562.642 3.441 10 0 biogenic KGAERN CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)N5CCOCC5)CCC[C@]4(C)[C@H]2C[C@@H]1[C@H]1C(=O)N(CCO)C(=O)[C@H]13 ZINC000004216671 561694578 /nfs/dbraw/zinc/69/45/78/561694578.db2.gz YBWSFBMTGQZOMO-JKMJZXPOSA-N 0 0 512.691 3.264 10 0 in-man KGAERN CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1 ZINC000004217406 561694511 /nfs/dbraw/zinc/69/45/11/561694511.db2.gz UXIGZRQVLGFTOU-VQXQMPIVSA-N 0 0 630.852 3.096 10 0 world KGAERN COc1ccc(C(=O)Nc2nc3c(s2)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]3CC(=O)N2CCOCC2)cc1 ZINC000004222145 552450735 /nfs/dbraw/zinc/45/07/35/552450735.db2.gz CRVIHTUYZCCVPO-JEPPUSMKSA-N 0 0 543.686 3.068 10 0 biogenic KGAERN COc1ccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@@H](CC[C@@H](O)[C@H]3CC(=O)N3CCOCC3)[C@]2(C)CO)cc1 ZINC000004236657 291790362 /nfs/dbraw/zinc/79/03/62/291790362.db2.gz SBIMBCPNIAUMQW-STCUNNHWSA-N 0 0 504.624 3.047 10 0 KGAERN COc1ccc(NC(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC(=O)N4CCOCC4)[C@H](O)CC[C@@H]3[C@]2(C)CO)cc1 ZINC000004236658 291790367 /nfs/dbraw/zinc/79/03/67/291790367.db2.gz SBIMBCPNIAUMQW-PIKPVMJISA-N 0 0 504.624 3.047 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c21 ZINC000004732218 552473410 /nfs/dbraw/zinc/47/34/10/552473410.db2.gz XZQRFKBUFMMWFB-UHFFFAOYSA-N 0 0 519.421 3.347 10 0 KGAERN Cc1c(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c(=O)n(-c2ccccc2)n1C ZINC000004732318 552473368 /nfs/dbraw/zinc/47/33/68/552473368.db2.gz HVULIEVWWJQMJT-UHFFFAOYSA-N 0 0 531.432 3.347 10 0 KGAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C[C@H]1C ZINC000004732527 552473414 /nfs/dbraw/zinc/47/34/14/552473414.db2.gz WBEOTORPCKPONI-CYBMUJFWSA-N 0 0 519.421 3.345 10 0 KGAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C[C@@H]1C ZINC000004732536 552473405 /nfs/dbraw/zinc/47/34/05/552473405.db2.gz WBEOTORPCKPONI-ZDUSSCGKSA-N 0 0 519.421 3.345 10 0 KGAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(C)c4C)CC3)c21 ZINC000004734375 552474443 /nfs/dbraw/zinc/47/44/43/552474443.db2.gz BLWVOLZOTBIXRN-UHFFFAOYSA-N 0 0 548.503 3.488 10 0 KGAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)c21 ZINC000004734378 552474420 /nfs/dbraw/zinc/47/44/20/552474420.db2.gz GQBWMYMXIXKIEO-UHFFFAOYSA-N 0 0 548.503 3.488 10 0 KGAERN CC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cc(Br)cc4c3N(C(C)=O)CC4)CC2)cc1 ZINC000004734380 552474433 /nfs/dbraw/zinc/47/44/33/552474433.db2.gz HIEUGDKFXIUTQO-UHFFFAOYSA-N 0 0 562.486 3.073 10 0 KGAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c21 ZINC000004734382 552474425 /nfs/dbraw/zinc/47/44/25/552474425.db2.gz SPUWPZPZYOMNAO-UHFFFAOYSA-N 0 0 538.439 3.010 10 0 KGAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)c21 ZINC000004734386 552474402 /nfs/dbraw/zinc/47/44/02/552474402.db2.gz GCRYQTYLQLVCAI-UHFFFAOYSA-N 0 0 538.439 3.010 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)c21 ZINC000004734489 552474441 /nfs/dbraw/zinc/47/44/41/552474441.db2.gz NNQNMXVBQLQKQO-UHFFFAOYSA-N 0 0 520.449 3.462 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c21 ZINC000004734492 552474411 /nfs/dbraw/zinc/47/44/11/552474411.db2.gz IUKKBZSZVKICOP-UHFFFAOYSA-N 0 0 508.438 3.268 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCN(c4ccccc4F)CC3)c21 ZINC000004734512 552474445 /nfs/dbraw/zinc/47/44/45/552474445.db2.gz STHWSWXVKNQCHZ-UHFFFAOYSA-N 0 0 553.498 3.378 10 0 KGAERN COc1ccccc1N1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1 ZINC000004734535 552474448 /nfs/dbraw/zinc/47/44/48/552474448.db2.gz CMZRKONPSBZYED-UHFFFAOYSA-N 0 0 520.449 3.268 10 0 KGAERN COc1cccc(N2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)CC2)c1 ZINC000004734538 552474417 /nfs/dbraw/zinc/47/44/17/552474417.db2.gz NWSPYLKUZLCPED-UHFFFAOYSA-N 0 0 520.449 3.268 10 0 KGAERN CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)CC2)cc1 ZINC000004734554 552474631 /nfs/dbraw/zinc/47/46/31/552474631.db2.gz GRWPMDUQBVFZNO-UHFFFAOYSA-N 0 0 532.460 3.462 10 0 KGAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c21 ZINC000004734559 552474723 /nfs/dbraw/zinc/47/47/23/552474723.db2.gz ZNHDTEOSIYXWCB-UHFFFAOYSA-N 0 0 508.413 3.398 10 0 KGAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c21 ZINC000004734563 552474641 /nfs/dbraw/zinc/47/46/41/552474641.db2.gz MHKWNYDQVWGTIY-UHFFFAOYSA-N 0 0 508.413 3.398 10 0 KGAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCN(c4ccccc4F)CC3)c21 ZINC000004734574 552474705 /nfs/dbraw/zinc/47/47/05/552474705.db2.gz QBJNRDSVJDDRSN-UHFFFAOYSA-N 0 0 565.509 3.378 10 0 KGAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCc4ccccc43)c21 ZINC000004734578 552474645 /nfs/dbraw/zinc/47/46/45/552474645.db2.gz PLUVBCVFAGEFPG-UHFFFAOYSA-N 0 0 504.450 3.479 10 0 KGAERN COc1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c(OC)c1 ZINC000004757883 552475932 /nfs/dbraw/zinc/47/59/32/552475932.db2.gz POJRWARHFFPTPZ-UHFFFAOYSA-N 0 0 511.394 3.178 10 0 KGAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NC3CCN(Cc4ccccc4)CC3)c21 ZINC000004757944 552476245 /nfs/dbraw/zinc/47/62/45/552476245.db2.gz AZWGUEUCZFAHAY-UHFFFAOYSA-N 0 0 548.503 3.303 10 0 KGAERN COc1ccc(CCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1OC ZINC000004758651 552476468 /nfs/dbraw/zinc/47/64/68/552476468.db2.gz UEIKUUVOXLTDHL-UHFFFAOYSA-N 0 0 509.422 3.286 10 0 KGAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCCCN2CCN(c3ccccc3F)CC2)C[C@H]1C ZINC000004759538 552476642 /nfs/dbraw/zinc/47/66/42/552476642.db2.gz QZRMGBNLIPAWKN-QGZVFWFLSA-N 0 0 553.498 3.376 10 0 KGAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCCCN2CCN(c3ccccc3F)CC2)C[C@@H]1C ZINC000004759541 552476671 /nfs/dbraw/zinc/47/66/71/552476671.db2.gz QZRMGBNLIPAWKN-KRWDZBQOSA-N 0 0 553.498 3.376 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c21 ZINC000004765364 552479457 /nfs/dbraw/zinc/47/94/57/552479457.db2.gz WTTMEIXJRNNBHV-UHFFFAOYSA-N 0 0 552.466 3.400 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4OC)CC3)c21 ZINC000004765369 552479465 /nfs/dbraw/zinc/47/94/65/552479465.db2.gz MEUMWHDYLWDVJX-UHFFFAOYSA-N 0 0 564.502 3.269 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)c21 ZINC000004765377 552479690 /nfs/dbraw/zinc/47/96/90/552479690.db2.gz XXLQQXSBZULZCE-UHFFFAOYSA-N 0 0 552.466 3.400 10 0 KGAERN COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)c(=O)c2cc1OC ZINC000004766722 561695307 /nfs/dbraw/zinc/69/53/07/561695307.db2.gz STSVUUIAODHVNH-UHFFFAOYSA-N 0 0 535.000 3.371 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCN(c5ccccc5)CC4)C3)c21 ZINC000004790029 552483196 /nfs/dbraw/zinc/48/31/96/552483196.db2.gz CIWJYGQZYRIKBP-NRFANRHFSA-N 0 0 589.556 3.498 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN(c5ccccc5)CC4)C3)c21 ZINC000004790032 552483190 /nfs/dbraw/zinc/48/31/90/552483190.db2.gz CIWJYGQZYRIKBP-OAQYLSRUSA-N 0 0 589.556 3.498 10 0 KGAERN COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(O)c([C@@H](CO)[C@H](O)c3ccc(O)c(OC)c3)c2)ccc1O ZINC000005431298 560201978 /nfs/dbraw/zinc/20/19/78/560201978.db2.gz BWOAMGHNXHLWMX-HCQRLLSDSA-N 0 0 554.592 3.213 10 0 in-vitro KGAERN CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O ZINC000008214742 561705274 /nfs/dbraw/zinc/70/52/74/561705274.db2.gz VPUNMTHWNSJUOG-BAOINKAISA-N 0 0 534.690 3.110 10 0 in-vitro KGAERN CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000008221377 290680307 /nfs/dbraw/zinc/68/03/07/290680307.db2.gz LMJMTWXDWFWZHV-CWJYERATSA-N 0 0 560.728 3.291 10 0 biogenic,in-vitro KGAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000008399855 553002390 /nfs/dbraw/zinc/00/23/90/553002390.db2.gz FNURAVWZLJEEFB-LTHLYLQDSA-N 0 0 598.681 3.009 10 0 KGAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000008399858 553002262 /nfs/dbraw/zinc/00/22/62/553002262.db2.gz FNURAVWZLJEEFB-LRNOEHBCSA-N 0 0 598.681 3.009 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCc3ccc(OC)c(OC)c3)c21 ZINC000008591786 553082898 /nfs/dbraw/zinc/08/28/98/553082898.db2.gz IDDLLURHKWSICC-UHFFFAOYSA-N 0 0 553.475 3.288 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCc3ccccc3OC)c21 ZINC000008591808 553082870 /nfs/dbraw/zinc/08/28/70/553082870.db2.gz YDHKLFZUXLETPK-UHFFFAOYSA-N 0 0 509.422 3.237 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCc3cccc(OC)c3)c21 ZINC000008591809 553082903 /nfs/dbraw/zinc/08/29/03/553082903.db2.gz CCKZLRMNCFYGLL-UHFFFAOYSA-N 0 0 509.422 3.237 10 0 KGAERN COc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(C)=O)CC4)CC2)cc1 ZINC000008593059 553084890 /nfs/dbraw/zinc/08/48/90/553084890.db2.gz XRUKQABKPSDALQ-UHFFFAOYSA-N 0 0 550.475 3.430 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NCCCOC(C)C)CC3)c21 ZINC000008593066 553084925 /nfs/dbraw/zinc/08/49/25/553084925.db2.gz SHDCMNJDRGMVNG-UHFFFAOYSA-N 0 0 544.512 3.080 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)N(CC)CC)CC3)c21 ZINC000008593092 553084900 /nfs/dbraw/zinc/08/49/00/553084900.db2.gz SMYJVYDTAAXMHQ-UHFFFAOYSA-N 0 0 500.459 3.017 10 0 KGAERN CCCCNC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)CC1 ZINC000008593094 553084895 /nfs/dbraw/zinc/08/48/95/553084895.db2.gz NGYJUMWSWKNTMS-UHFFFAOYSA-N 0 0 500.459 3.065 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4cccc(OC)c4)C3)c21 ZINC000008593298 553085382 /nfs/dbraw/zinc/08/53/82/553085382.db2.gz CAROFIFFXZNUEE-IBGZPJMESA-N 0 0 564.502 3.474 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4cccc(OC)c4)C3)c21 ZINC000008593299 553085354 /nfs/dbraw/zinc/08/53/54/553085354.db2.gz CAROFIFFXZNUEE-LJQANCHMSA-N 0 0 564.502 3.474 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4ccccc4)C3)c21 ZINC000008593328 553085391 /nfs/dbraw/zinc/08/53/91/553085391.db2.gz ZCBCFUXQRVBSDN-IBGZPJMESA-N 0 0 534.476 3.465 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccccc4)C3)c21 ZINC000008593329 553085368 /nfs/dbraw/zinc/08/53/68/553085368.db2.gz ZCBCFUXQRVBSDN-LJQANCHMSA-N 0 0 534.476 3.465 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4ccc(OC)cc4)C3)c21 ZINC000008593764 553086509 /nfs/dbraw/zinc/08/65/09/553086509.db2.gz CWXMEHYAHPWTFU-IBGZPJMESA-N 0 0 564.502 3.474 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccc(OC)cc4)C3)c21 ZINC000008593766 553086520 /nfs/dbraw/zinc/08/65/20/553086520.db2.gz CWXMEHYAHPWTFU-LJQANCHMSA-N 0 0 564.502 3.474 10 0 KGAERN COC(=O)c1cc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc(C(=O)OC)c1 ZINC000008594239 553087385 /nfs/dbraw/zinc/08/73/85/553087385.db2.gz IDCWDSUEQBEPTD-UHFFFAOYSA-N 0 0 593.452 3.124 10 0 KGAERN COc1ccc(CNC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 ZINC000008594246 553087400 /nfs/dbraw/zinc/08/74/00/553087400.db2.gz FAIDXTLLGGKTDW-UHFFFAOYSA-N 0 0 521.433 3.237 10 0 KGAERN COc1ccccc1N1CCN(C(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1 ZINC000008594247 553087667 /nfs/dbraw/zinc/08/76/67/553087667.db2.gz NNBCKXDDOJTHNK-UHFFFAOYSA-N 0 0 576.513 3.269 10 0 KGAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)N1CCN(c2ccccc2)CC1 ZINC000008594255 553087689 /nfs/dbraw/zinc/08/76/89/553087689.db2.gz FKCNXQQYILHCBL-UHFFFAOYSA-N 0 0 546.487 3.261 10 0 KGAERN COc1ccc(CNC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc1 ZINC000008594271 553087664 /nfs/dbraw/zinc/08/76/64/553087664.db2.gz GUSDTEPPUGNVHT-AWEZNQCLSA-N 0 0 509.422 3.235 10 0 KGAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)N1CCN(c2ccc(F)cc2)CC1 ZINC000008594272 553087661 /nfs/dbraw/zinc/08/76/61/553087661.db2.gz PIONVSPCTWXCKA-UHFFFAOYSA-N 0 0 564.477 3.400 10 0 KGAERN COc1ccc(CNC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc1 ZINC000008609569 553100135 /nfs/dbraw/zinc/10/01/35/553100135.db2.gz GUSDTEPPUGNVHT-CQSZACIVSA-N 0 0 509.422 3.235 10 0 KGAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000008767049 553139376 /nfs/dbraw/zinc/13/93/76/553139376.db2.gz WEYRDBUFCMGWIB-BDFHIWMCSA-N 0 0 572.687 3.305 10 0 KGAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000008767051 553139372 /nfs/dbraw/zinc/13/93/72/553139372.db2.gz WEYRDBUFCMGWIB-RCINHUAHSA-N 0 0 572.687 3.305 10 0 KGAERN O=C(NC[C@@H]1CCCO1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCCc3ccccc3)cc12 ZINC000009529849 561709104 /nfs/dbraw/zinc/70/91/04/561709104.db2.gz MECXGYRSDFGDBY-KRWDZBQOSA-N 0 0 508.625 3.453 10 0 KGAERN O=C(NC[C@H]1CCCO1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCCc3ccccc3)cc12 ZINC000009529850 561709122 /nfs/dbraw/zinc/70/91/22/561709122.db2.gz MECXGYRSDFGDBY-QGZVFWFLSA-N 0 0 508.625 3.453 10 0 KGAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)CCC(=O)N2CCc3ccccc3C2)C[C@H]1C ZINC000009560338 553280370 /nfs/dbraw/zinc/28/03/70/553280370.db2.gz TYDQWJHNSZUIHZ-OAHLLOKOSA-N 0 0 505.434 3.495 10 0 KGAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)CCC(=O)N2CCc3ccccc3C2)C[C@@H]1C ZINC000009560339 553280367 /nfs/dbraw/zinc/28/03/67/553280367.db2.gz TYDQWJHNSZUIHZ-HNNXBMFYSA-N 0 0 505.434 3.495 10 0 KGAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)N1CCc2ccccc2C1 ZINC000009604553 553287356 /nfs/dbraw/zinc/28/73/56/553287356.db2.gz SQFMTIOBUPHDMA-UHFFFAOYSA-N 0 0 517.445 3.497 10 0 KGAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NCCc1ccccc1 ZINC000009604560 553287316 /nfs/dbraw/zinc/28/73/16/553287316.db2.gz IFKSWYXTTPOJBQ-UHFFFAOYSA-N 0 0 505.434 3.271 10 0 KGAERN COc1cccc(CNC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1 ZINC000009604565 553287353 /nfs/dbraw/zinc/28/73/53/553287353.db2.gz BMBTYMPOKUVWQT-UHFFFAOYSA-N 0 0 521.433 3.237 10 0 KGAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NCc1ccc(F)cc1 ZINC000009604569 553287322 /nfs/dbraw/zinc/28/73/22/553287322.db2.gz FOLIZPPBZPMQGM-UHFFFAOYSA-N 0 0 509.397 3.368 10 0 KGAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4)CC3)c21 ZINC000009615050 553290320 /nfs/dbraw/zinc/29/03/20/553290320.db2.gz HCTGVEBKFBFPEQ-UHFFFAOYSA-N 0 0 520.449 3.075 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)c21 ZINC000009615056 553290239 /nfs/dbraw/zinc/29/02/39/553290239.db2.gz SZAPDFPYARKZOB-UHFFFAOYSA-N 0 0 512.470 3.208 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NCCC(C)C)CC3)c21 ZINC000009615073 553290305 /nfs/dbraw/zinc/29/03/05/553290305.db2.gz DHEQMBXXSTVWJB-UHFFFAOYSA-N 0 0 514.486 3.311 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)NC(C)(C)C)C3)c21 ZINC000009615929 553290689 /nfs/dbraw/zinc/29/06/89/553290689.db2.gz DPNSSEVMINSXQX-HNNXBMFYSA-N 0 0 500.459 3.064 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NC(C)(C)C)C3)c21 ZINC000009615931 553290653 /nfs/dbraw/zinc/29/06/53/553290653.db2.gz DPNSSEVMINSXQX-OAHLLOKOSA-N 0 0 500.459 3.064 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)NC4CCCC4)C3)c21 ZINC000009615947 553290606 /nfs/dbraw/zinc/29/06/06/553290606.db2.gz IHAOPVYXPXKRAJ-INIZCTEOSA-N 0 0 512.470 3.208 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NC4CCCC4)C3)c21 ZINC000009615949 553290625 /nfs/dbraw/zinc/29/06/25/553290625.db2.gz IHAOPVYXPXKRAJ-MRXNPFEDSA-N 0 0 512.470 3.208 10 0 KGAERN COc1ccccc1N1CCN(C(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)CC1 ZINC000009673544 553294001 /nfs/dbraw/zinc/29/40/01/553294001.db2.gz HZTUEHSALFEDPZ-UHFFFAOYSA-N 0 0 522.609 3.383 10 0 KGAERN COc1ccc(CCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)cc1OC ZINC000009673549 553294067 /nfs/dbraw/zinc/29/40/67/553294067.db2.gz GACSRGYTRHYJQK-UHFFFAOYSA-N 0 0 511.582 3.401 10 0 KGAERN COc1cccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccccc3)CC2)c1 ZINC000009673559 553294304 /nfs/dbraw/zinc/29/43/04/553294304.db2.gz AMNCCMBJPHSBQL-UHFFFAOYSA-N 0 0 522.609 3.383 10 0 KGAERN CCOC(=O)C1=C2S[C@@H](C)C(=O)N2C(N)=C(C(=O)OCC)[C@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000009695195 553300264 /nfs/dbraw/zinc/30/02/64/553300264.db2.gz DHQTWHBPJUQTCE-XJKSGUPXSA-N 0 0 517.007 3.403 10 0 KGAERN CCOC(=O)C1=C2S[C@H](C)C(=O)N2C(N)=C(C(=O)OCC)[C@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000009695196 553300348 /nfs/dbraw/zinc/30/03/48/553300348.db2.gz DHQTWHBPJUQTCE-CZUORRHYSA-N 0 0 517.007 3.403 10 0 KGAERN CCOC(=O)C1=C2S[C@@H](C)C(=O)N2C(N)=C(C(=O)OCC)[C@@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000009695197 553300309 /nfs/dbraw/zinc/30/03/09/553300309.db2.gz DHQTWHBPJUQTCE-BBRMVZONSA-N 0 0 517.007 3.403 10 0 KGAERN CCOC(=O)C1=C2S[C@H](C)C(=O)N2C(N)=C(C(=O)OCC)[C@@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000009695198 553300330 /nfs/dbraw/zinc/30/03/30/553300330.db2.gz DHQTWHBPJUQTCE-CJNGLKHVSA-N 0 0 517.007 3.403 10 0 KGAERN CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OC)[C@@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000009695403 553300358 /nfs/dbraw/zinc/30/03/58/553300358.db2.gz AEFXCQYRCRXBLB-SWLSCSKDSA-N 0 0 502.980 3.013 10 0 KGAERN CCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OC)[C@@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000009695404 553300353 /nfs/dbraw/zinc/30/03/53/553300353.db2.gz AEFXCQYRCRXBLB-IUODEOHRSA-N 0 0 502.980 3.013 10 0 KGAERN CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OC)[C@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000009695405 553300337 /nfs/dbraw/zinc/30/03/37/553300337.db2.gz AEFXCQYRCRXBLB-WFASDCNBSA-N 0 0 502.980 3.013 10 0 KGAERN CCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OC)[C@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000009695406 553300362 /nfs/dbraw/zinc/30/03/62/553300362.db2.gz AEFXCQYRCRXBLB-DOMZBBRYSA-N 0 0 502.980 3.013 10 0 KGAERN Cc1ccc(Cn2c3nnc(CCC(=O)N4CCN(c5ccccn5)CC4)n3c3ccccc3c2=O)cc1 ZINC000009831407 553309421 /nfs/dbraw/zinc/30/94/21/553309421.db2.gz VTBCTNCZCGWZSH-UHFFFAOYSA-N 0 0 507.598 3.077 10 0 KGAERN CC(C)OCCCn1c2nnc(CCC(=O)N3CCN(c4ccccc4)CC3)n2c2ccccc2c1=O ZINC000009831610 553309803 /nfs/dbraw/zinc/30/98/03/553309803.db2.gz SYHKFSSEUHRCKM-UHFFFAOYSA-N 0 0 502.619 3.141 10 0 KGAERN COc1cc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCCOC(C)C)cc(OC)c1OC ZINC000009831620 553309744 /nfs/dbraw/zinc/30/97/44/553309744.db2.gz PTWYRPUOQGBTSC-UHFFFAOYSA-N 0 0 523.590 3.456 10 0 KGAERN CC(C)OCCCn1c2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2c2ccccc2c1=O ZINC000009831624 553309764 /nfs/dbraw/zinc/30/97/64/553309764.db2.gz MTHQSGXASWFGSV-UHFFFAOYSA-N 0 0 520.609 3.280 10 0 KGAERN CC(C)OCCCn1c2nnc(CCC(=O)N3CCN(c4ccccc4F)CC3)n2c2ccccc2c1=O ZINC000009831634 553309789 /nfs/dbraw/zinc/30/97/89/553309789.db2.gz DPGPEABGGOTNSC-UHFFFAOYSA-N 0 0 520.609 3.280 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCc3ccc(OC)cc3)c21 ZINC000009841376 553310845 /nfs/dbraw/zinc/31/08/45/553310845.db2.gz XZIGZTAZFPDSFH-UHFFFAOYSA-N 0 0 509.422 3.237 10 0 KGAERN CC(=O)c1ccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4CC(C)C)CC2)cc1 ZINC000009968919 553321909 /nfs/dbraw/zinc/32/19/09/553321909.db2.gz GENBXQGSYAHKBQ-UHFFFAOYSA-N 0 0 500.603 3.184 10 0 KGAERN COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(Cc3cccc4cccnc43)C2)nn1 ZINC000011814673 553343551 /nfs/dbraw/zinc/34/35/51/553343551.db2.gz RXHCDSQZDBNVOJ-UPVQGACJSA-N 0 0 519.005 3.441 10 0 KGAERN COC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)cc2)cc(C(=O)OC)c1 ZINC000012403132 561710552 /nfs/dbraw/zinc/71/05/52/561710552.db2.gz RLZQINXRCVKHGV-UHFFFAOYSA-N 0 0 548.504 3.338 10 0 KGAERN COc1ccc(CC(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](CC[NH+]3CCN(c4ccccc4OC)CC3)C2)cc1 ZINC000012481490 553375169 /nfs/dbraw/zinc/37/51/69/553375169.db2.gz KWFRPDQJRNCPNF-ZEQRLZLVSA-N 0 0 509.647 3.398 10 0 biogenic KGAERN CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1cc(OC)cc(OC)c1 ZINC000013759542 561727520 /nfs/dbraw/zinc/72/75/20/561727520.db2.gz ZPKXXXUPXHNDFV-ZEQRLZLVSA-N 0 0 527.618 3.125 10 0 KGAERN O=C(CN1CC[C@H](NS(=O)(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1 ZINC000013804539 561731127 /nfs/dbraw/zinc/73/11/27/561731127.db2.gz LGIFDRMRYOXUCN-RNJDCESWSA-N 0 0 522.646 3.031 10 0 KGAERN N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1 ZINC000014949370 553522162 /nfs/dbraw/zinc/52/21/62/553522162.db2.gz ZKIQFLSGMMYCGS-SANMLTNESA-N 0 0 504.581 3.458 10 0 in-vitro KGAERN Cc1nonc1CN1C(=O)c2cccc(N3CCC(C(=O)NC4C5CC6CC(C5)CC4C6)CC3)c2C1=O ZINC000014977167 553523128 /nfs/dbraw/zinc/52/31/28/553523128.db2.gz MVTFAIPPZCALSC-UHFFFAOYSA-N 0 0 503.603 3.332 10 0 KGAERN COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1OC[C@H](C)[C@](C)(O)C(=O)O[C@H]2[C@](C)(O)[C@H](C)C3)OCO4 ZINC000015262502 553530294 /nfs/dbraw/zinc/53/02/94/553530294.db2.gz VLLFEMVDMFTBHG-YPCCESRHSA-N 0 0 530.570 3.415 10 0 KGAERN CCOC(=O)[C@H]1CCCN(C(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2ccc(OC)cc2)C1 ZINC000020113012 553695038 /nfs/dbraw/zinc/69/50/38/553695038.db2.gz OQHYGNKIMBNTMM-RIEVBORMSA-N 0 0 510.587 3.425 10 0 KGAERN CCOC(=O)[C@H]1CCCN(C(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2ccc(OC)cc2)C1 ZINC000020113018 553695129 /nfs/dbraw/zinc/69/51/29/553695129.db2.gz OQHYGNKIMBNTMM-PISWEHOVSA-N 0 0 510.587 3.425 10 0 KGAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c21 ZINC000020114089 553695398 /nfs/dbraw/zinc/69/53/98/553695398.db2.gz WFCFYCFSHDJMFA-UHFFFAOYSA-N 0 0 504.450 3.255 10 0 KGAERN CCOC(=O)c1c(N)/c(=C\c2ccc(C)cc2)c2n1C(=O)[C@@H](c1ccc(C)cc1)SC=2C(=O)OCC ZINC000020167902 553600634 /nfs/dbraw/zinc/60/06/34/553600634.db2.gz IIKBYXWQAKEJGH-NAENUDGNSA-N 0 0 504.608 3.492 10 0 KGAERN CCOC(=O)c1c(N)/c(=C\c2ccc(C)cc2)c2n1C(=O)[C@H](c1ccc(C)cc1)SC=2C(=O)OCC ZINC000020167904 553600630 /nfs/dbraw/zinc/60/06/30/553600630.db2.gz IIKBYXWQAKEJGH-ATOQVSERSA-N 0 0 504.608 3.492 10 0 KGAERN CCOC(=O)c1c(N)/c(=C\c2ccc(F)cc2)c2n1C(=O)[C@@H](c1ccc(F)cc1)SC=2C(=O)OCC ZINC000020167905 553600680 /nfs/dbraw/zinc/60/06/80/553600680.db2.gz PAJMAKSACYNRDP-MKRMIXIUSA-N 0 0 512.534 3.154 10 0 KGAERN CCOC(=O)c1c(N)/c(=C\c2ccc(F)cc2)c2n1C(=O)[C@H](c1ccc(F)cc1)SC=2C(=O)OCC ZINC000020167907 553600697 /nfs/dbraw/zinc/60/06/97/553600697.db2.gz PAJMAKSACYNRDP-CAVPUYEOSA-N 0 0 512.534 3.154 10 0 KGAERN CCOC(=O)c1c(N)/c(=C\c2ccccc2Cl)c2n1C(=O)[C@H](c1ccccc1Cl)SC=2C(N)=O ZINC000020167932 553600881 /nfs/dbraw/zinc/60/08/81/553600881.db2.gz HCBAVCRJICCKEG-IXDOJHRFSA-N 0 0 516.406 3.104 10 0 KGAERN CCOC(=O)c1c(N)/c(=C\c2ccccc2Cl)c2n1C(=O)[C@@H](c1ccccc1Cl)SC=2C(N)=O ZINC000020167933 553601001 /nfs/dbraw/zinc/60/10/01/553601001.db2.gz HCBAVCRJICCKEG-RDPWEWGOSA-N 0 0 516.406 3.104 10 0 KGAERN CCOC(=O)c1c(N)/c(=C\c2ccccc2F)c2n1C(=O)[C@@H](c1ccccc1F)SC=2C(=O)OCC ZINC000020167935 553600937 /nfs/dbraw/zinc/60/09/37/553600937.db2.gz PVJWKMTUURGTME-FOYQMUPJSA-N 0 0 512.534 3.154 10 0 KGAERN CCOC(=O)c1c(N)/c(=C\c2ccccc2F)c2n1C(=O)[C@H](c1ccccc1F)SC=2C(=O)OCC ZINC000020167937 553600982 /nfs/dbraw/zinc/60/09/82/553600982.db2.gz PVJWKMTUURGTME-ANCZKMTESA-N 0 0 512.534 3.154 10 0 KGAERN COC(=O)c1c(N)/c(=C\c2ccc(Cl)cc2)c2n1C(=O)[C@@H](c1ccc(Cl)cc1)SC=2C(=O)OC ZINC000020220567 553616053 /nfs/dbraw/zinc/61/60/53/553616053.db2.gz KSNAUISVFDMRHL-MBNYPGIVSA-N 0 0 517.390 3.402 10 0 KGAERN COC(=O)c1c(N)/c(=C\c2ccc(Cl)cc2)c2n1C(=O)[C@H](c1ccc(Cl)cc1)SC=2C(=O)OC ZINC000020220568 553616013 /nfs/dbraw/zinc/61/60/13/553616013.db2.gz KSNAUISVFDMRHL-PRDNPTHXSA-N 0 0 517.390 3.402 10 0 KGAERN CC(C)OCCCn1c2nnc(CCC(=O)N3CCN(Cc4ccccc4)CC3)n2c2ccccc2c1=O ZINC000020378346 553643758 /nfs/dbraw/zinc/64/37/58/553643758.db2.gz QZLRPSLODGIQHA-UHFFFAOYSA-N 0 0 516.646 3.136 10 0 KGAERN COc1ccc(CN2CCN(C(=O)c3ccc4nc(N5CCOCC5)sc4c3)CC2)c(OC)c1OC ZINC000020415036 553647393 /nfs/dbraw/zinc/64/73/93/553647393.db2.gz ZHGVLMOEGFLLEY-UHFFFAOYSA-N 0 0 512.632 3.117 10 0 KGAERN CCOC(=O)N1CCN(Cc2ccc(OC[C@@H]3CCCN(C(=O)c4n[nH]c5c4CCCC5)C3)cc2)CC1 ZINC000020999726 553705438 /nfs/dbraw/zinc/70/54/38/553705438.db2.gz NZZCXKOWMJCQNU-JOCHJYFZSA-N 0 0 509.651 3.494 10 0 KGAERN CCOC(=O)N1CCN(Cc2ccc(OC[C@H]3CCCN(C(=O)c4n[nH]c5c4CCCC5)C3)cc2)CC1 ZINC000020999727 553705527 /nfs/dbraw/zinc/70/55/27/553705527.db2.gz NZZCXKOWMJCQNU-QFIPXVFZSA-N 0 0 509.651 3.494 10 0 KGAERN CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CC[NH+](C)CC2)c(Cl)c1[O-] ZINC000022449850 553742435 /nfs/dbraw/zinc/74/24/35/553742435.db2.gz IPSSXIMJJXSJQB-FQEVSTJZSA-N 0 0 524.445 3.229 10 0 in-vitro KGAERN O=C(Nc1ccc2c(c1)CCC2)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2CCOCC2)CC1 ZINC000023304742 553771905 /nfs/dbraw/zinc/77/19/05/553771905.db2.gz NGGUQISNCDCIJQ-SANMLTNESA-N 0 0 504.631 3.006 10 0 KGAERN COc1ccc(NC(C)=O)cc1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 ZINC000024633251 561762291 /nfs/dbraw/zinc/76/22/91/561762291.db2.gz YAKTVYPBAYBXKS-UHFFFAOYSA-N 0 0 522.627 3.412 10 0 KGAERN Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21 ZINC000026268853 561776889 /nfs/dbraw/zinc/77/68/89/561776889.db2.gz OLURIASFBDWIAK-VBKFSLOCSA-N 0 0 525.972 3.204 10 0 KGAERN O=C(CN1CCC(NS(=O)(=O)c2ccccc2)CC1)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1 ZINC000027101890 561839034 /nfs/dbraw/zinc/83/90/34/561839034.db2.gz AIUQNVGODUWATC-IZLXSDGUSA-N 0 0 536.673 3.421 10 0 KGAERN O=C(CN1CC[C@@H](NS(=O)(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1 ZINC000027104090 561839596 /nfs/dbraw/zinc/83/95/96/561839596.db2.gz LGIFDRMRYOXUCN-MVNQZMKCSA-N 0 0 522.646 3.031 10 0 KGAERN OC[C@H]1O[C@@H](n2cnc3c2nc(NC2CCCC2)nc3NCC(c2ccccc2)c2ccccc2)[C@H](O)[C@@H]1O ZINC000027322507 561852873 /nfs/dbraw/zinc/85/28/73/561852873.db2.gz BEWLOOLKMOTCKY-ZYWWQZICSA-N 0 0 530.629 3.036 10 0 KGAERN CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1cc(OC)cc(OC)c1 ZINC000027328375 561854174 /nfs/dbraw/zinc/85/41/74/561854174.db2.gz ZPKXXXUPXHNDFV-RPWUZVMVSA-N 0 0 527.618 3.125 10 0 KGAERN CC(C)(C)c1nnn(CC(I)=C(I)I)n1 ZINC000027645390 561875819 /nfs/dbraw/zinc/87/58/19/561875819.db2.gz VVMXQBLRLJNLKL-UHFFFAOYSA-N 0 0 543.916 3.445 10 0 KGAERN CC(C)C[C@@H]1N[C@H]2N(c3ccccc3[C@@]2(O)C[C@@H]2NC(=O)c3ccccc3-n3c(=O)c4ccccc4nc32)C1=O ZINC000028240437 561910388 /nfs/dbraw/zinc/91/03/88/561910388.db2.gz MGMRIOLWEROPJY-FPACPZPDSA-N 0 0 535.604 3.139 10 0 in-vitro KGAERN O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2NCC3)CC1)[C@H]1Cc2ccccc2CN1 ZINC000028526565 561932186 /nfs/dbraw/zinc/93/21/86/561932186.db2.gz NXZXDISOVUUURK-KAYWLYCHSA-N 0 0 544.099 3.399 10 0 KGAERN CC(C)C[C@@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000028631603 553843349 /nfs/dbraw/zinc/84/33/49/553843349.db2.gz VBIDJZXPYAOJSD-XMMPIXPASA-N 0 0 504.587 3.352 10 0 KGAERN CC(C)CN(CC(C)C)c1nc(NCCO)nc2c1nc(NCCO)nc2N(CC(C)C)CC(C)C ZINC000028710635 553843662 /nfs/dbraw/zinc/84/36/62/553843662.db2.gz KIZLZYHFIWWKIL-UHFFFAOYSA-N 0 0 504.724 3.465 10 0 KGAERN COc1cc2nc(N3CCc4c(cccc4NS(C)(=O)=O)C3)nc(N)c2c(-c2ccccn2)c1OC ZINC000029042296 561991492 /nfs/dbraw/zinc/99/14/92/561991492.db2.gz OLYXPBZBZBVRGD-UHFFFAOYSA-N 0 0 506.588 3.225 10 0 in-man KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)C3)c21 ZINC000029749860 553852926 /nfs/dbraw/zinc/85/29/26/553852926.db2.gz YHJDUWMPXVRUNM-JOCHJYFZSA-N 0 0 647.592 3.222 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)C3)c21 ZINC000029749863 553852764 /nfs/dbraw/zinc/85/27/64/553852764.db2.gz YHJDUWMPXVRUNM-QFIPXVFZSA-N 0 0 647.592 3.222 10 0 KGAERN COc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(Cc4cc(=O)n5ccccc5n4)c3=O)cc2)cc1OC ZINC000029749940 553853216 /nfs/dbraw/zinc/85/32/16/553853216.db2.gz LNELBMXKTUGJKK-UHFFFAOYSA-N 0 0 617.662 3.257 10 0 KGAERN CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 ZINC000030690488 562036050 /nfs/dbraw/zinc/03/60/50/562036050.db2.gz MGKUHWMKIYHWOJ-AOHZBQACSA-N 0 0 510.612 3.081 10 0 in-man KGAERN COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 ZINC000033355710 553936451 /nfs/dbraw/zinc/93/64/51/553936451.db2.gz QTMZOSNEAVZWBT-IBGZPJMESA-N 0 0 567.458 3.227 10 0 KGAERN COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 ZINC000033355711 553936421 /nfs/dbraw/zinc/93/64/21/553936421.db2.gz QTMZOSNEAVZWBT-LJQANCHMSA-N 0 0 567.458 3.227 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(C)o4)CC3)c21 ZINC000033356025 553938259 /nfs/dbraw/zinc/93/82/59/553938259.db2.gz COJSDZAZGCOBPF-UHFFFAOYSA-N 0 0 538.464 3.367 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccc(C)o4)C3)c21 ZINC000033356033 553938311 /nfs/dbraw/zinc/93/83/11/553938311.db2.gz OSBOWKIOXKZJGE-QGZVFWFLSA-N 0 0 538.464 3.367 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4ccc(C)o4)C3)c21 ZINC000033356034 553938306 /nfs/dbraw/zinc/93/83/06/553938306.db2.gz OSBOWKIOXKZJGE-KRWDZBQOSA-N 0 0 538.464 3.367 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NC[C@@H]4COc5ccccc5O4)C3)c21 ZINC000033356035 553938246 /nfs/dbraw/zinc/93/82/46/553938246.db2.gz KSBUVILXGAOMIB-UYAOXDASSA-N 0 0 592.512 3.105 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)NC[C@@H]4COc5ccccc5O4)C3)c21 ZINC000033356036 553938316 /nfs/dbraw/zinc/93/83/16/553938316.db2.gz KSBUVILXGAOMIB-AZUAARDMSA-N 0 0 592.512 3.105 10 0 KGAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)Nc1ccc2c(c1)OCCO2 ZINC000033356145 553939582 /nfs/dbraw/zinc/93/95/82/553939582.db2.gz BBWRRYKQUCFVOG-UHFFFAOYSA-N 0 0 535.416 3.322 10 0 KGAERN Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2F)c(Cl)n1 ZINC000034206391 553981198 /nfs/dbraw/zinc/98/11/98/553981198.db2.gz NBBXMRVTXICTEV-VWFIUDSGSA-N 0 0 511.897 3.380 10 0 KGAERN COc1ccc(CC(=O)N2CCc3nc(N4CCN(c5ccc(C)cc5)CC4)nc(N(C)C)c3C2)cc1 ZINC000034756361 553999461 /nfs/dbraw/zinc/99/94/61/553999461.db2.gz IWRCHAHXFNFNPW-UHFFFAOYSA-N 0 0 500.647 3.314 10 0 KGAERN CC(C)NC(=O)CN1CCN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4cccc(F)c4)C3=O)c2)CC1 ZINC000034761775 554002124 /nfs/dbraw/zinc/00/21/24/554002124.db2.gz TUMNQDLRDXJOBU-HAHDFKILSA-N 0 0 524.618 3.345 10 0 KGAERN CC(C)CN(C[C@@H]1CCCO1)C(=O)CN1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2C ZINC000034792164 554007832 /nfs/dbraw/zinc/00/78/32/554007832.db2.gz XIDWDYATGPNKKU-AOMKIAJQSA-N 0 0 508.541 3.161 10 0 KGAERN CC(C)CN(C[C@H]1CCCO1)C(=O)CN1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2C ZINC000034792165 554007802 /nfs/dbraw/zinc/00/78/02/554007802.db2.gz XIDWDYATGPNKKU-ZHRRBRCNSA-N 0 0 508.541 3.161 10 0 KGAERN CC(C)CN(C[C@@H]1CCCO1)C(=O)CN1CC2=C(C1=O)[C@@H](c1ccccc1C(F)(F)F)NC(=O)N2C ZINC000034792166 554007765 /nfs/dbraw/zinc/00/77/65/554007765.db2.gz XIDWDYATGPNKKU-KSFYIVLOSA-N 0 0 508.541 3.161 10 0 KGAERN CC(C)CN(C[C@H]1CCCO1)C(=O)CN1CC2=C(C1=O)[C@@H](c1ccccc1C(F)(F)F)NC(=O)N2C ZINC000034792167 554007799 /nfs/dbraw/zinc/00/77/99/554007799.db2.gz XIDWDYATGPNKKU-OPAMFIHVSA-N 0 0 508.541 3.161 10 0 KGAERN CN1C2=C(C(=O)N(CC(=O)N3CCN(CCc4ccccc4)CC3)C2)[C@@H](c2ccc(C(C)(C)C)cc2)NC1=O ZINC000034792619 554008049 /nfs/dbraw/zinc/00/80/49/554008049.db2.gz HUXZZNDUECDHKS-MUUNZHRXSA-N 0 0 529.685 3.163 10 0 KGAERN CN1C2=C(C(=O)N(CC(=O)N3CCN(CCc4ccccc4)CC3)C2)[C@H](c2ccc(C(C)(C)C)cc2)NC1=O ZINC000034792621 554008102 /nfs/dbraw/zinc/00/81/02/554008102.db2.gz HUXZZNDUECDHKS-NDEPHWFRSA-N 0 0 529.685 3.163 10 0 KGAERN COc1ccc(CCN2C[C@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2=O)cc1OC ZINC000034918637 554030066 /nfs/dbraw/zinc/03/00/66/554030066.db2.gz MRQHXDHTRPAMMA-LJQANCHMSA-N 0 0 505.537 3.462 10 0 KGAERN COc1ccc(CCN2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2=O)cc1OC ZINC000034918640 554030175 /nfs/dbraw/zinc/03/01/75/554030175.db2.gz MRQHXDHTRPAMMA-IBGZPJMESA-N 0 0 505.537 3.462 10 0 KGAERN CC[C@H](Oc1ccccc1)C(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1 ZINC000035536015 554058993 /nfs/dbraw/zinc/05/89/93/554058993.db2.gz MCUCMDFKYAALJS-QFIPXVFZSA-N 0 0 507.591 3.459 10 0 KGAERN CC[C@@H](Oc1ccccc1)C(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(F)cc4)sc3n2)CC1 ZINC000035536017 554058914 /nfs/dbraw/zinc/05/89/14/554058914.db2.gz MCUCMDFKYAALJS-JOCHJYFZSA-N 0 0 507.591 3.459 10 0 KGAERN CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4ccccc4C)CC3)n2)C[C@@H]1C ZINC000035727063 554068633 /nfs/dbraw/zinc/06/86/33/554068633.db2.gz XCVQGUXGCPGTGU-IBGZPJMESA-N 0 0 532.114 3.119 10 0 KGAERN CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4ccccc4C)CC3)n2)C[C@H]1C ZINC000035727065 554068596 /nfs/dbraw/zinc/06/85/96/554068596.db2.gz XCVQGUXGCPGTGU-LJQANCHMSA-N 0 0 532.114 3.119 10 0 KGAERN COCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)COc1ccccc1 ZINC000035764946 554071165 /nfs/dbraw/zinc/07/11/65/554071165.db2.gz MICQJVAUIBGDGM-UHFFFAOYSA-N 0 0 510.587 3.422 10 0 KGAERN CCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc(Cl)cc1 ZINC000035960709 554108831 /nfs/dbraw/zinc/10/88/31/554108831.db2.gz VACSTIWTXVBJSW-VWLOTQADSA-N 0 0 528.053 3.390 10 0 KGAERN CCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(Cl)cc1 ZINC000035960710 554108846 /nfs/dbraw/zinc/10/88/46/554108846.db2.gz VACSTIWTXVBJSW-RUZDIDTESA-N 0 0 528.053 3.390 10 0 KGAERN CCN1C2=C(C(=O)N([C@H](C(=O)NC[C@@H]3CCCO3)C(C)C)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000035966552 554112727 /nfs/dbraw/zinc/11/27/27/554112727.db2.gz LDOVBLFTMNBXCK-JHVJFLLYSA-N 0 0 508.541 3.208 10 0 KGAERN CCN1C2=C(C(=O)N([C@@H](C(=O)NC[C@@H]3CCCO3)C(C)C)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000035966557 554112696 /nfs/dbraw/zinc/11/26/96/554112696.db2.gz LDOVBLFTMNBXCK-ONGXBYRLSA-N 0 0 508.541 3.208 10 0 KGAERN COc1ccccc1N1CCN(c2nc(-c3cccc(C)c3)ncc2C(=O)N2CCN(C(C)=O)CC2)CC1 ZINC000035988794 554122536 /nfs/dbraw/zinc/12/25/36/554122536.db2.gz FYHWOZJAYPNXGE-UHFFFAOYSA-N 0 0 514.630 3.092 10 0 KGAERN CCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(F)c3)[C@H](C)C2)N(C)C(=O)N[C@@H]1c1cccc(F)c1 ZINC000036000125 554127630 /nfs/dbraw/zinc/12/76/30/554127630.db2.gz MXASMPAXSBNXLM-MZNJEOGPSA-N 0 0 512.557 3.325 10 0 KGAERN CCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(F)c3)[C@H](C)C2)N(C)C(=O)N[C@H]1c1cccc(F)c1 ZINC000036000127 554127664 /nfs/dbraw/zinc/12/76/64/554127664.db2.gz MXASMPAXSBNXLM-OSPHWJPCSA-N 0 0 512.557 3.325 10 0 KGAERN [NH3+][C@@H](Cc1cc(I)c(OCCc2ccc(O)cc2)c(I)c1)C(=O)[O-] ZINC000036011788 562046144 /nfs/dbraw/zinc/04/61/44/562046144.db2.gz QOJMECIIVGHXAH-HNNXBMFYSA-N 0 0 553.134 3.177 10 0 KGAERN CCCN(CC(=O)N1CCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)c1ccc2c(c1)OCO2 ZINC000036069748 554166663 /nfs/dbraw/zinc/16/66/63/554166663.db2.gz VMRVGLNMXJJOBP-UHFFFAOYSA-N 0 0 501.587 3.382 10 0 KGAERN COCCN(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)c1ccccc1C ZINC000036074217 554173221 /nfs/dbraw/zinc/17/32/21/554173221.db2.gz YHBHHUDPYHXTDM-UHFFFAOYSA-N 0 0 505.594 3.419 10 0 KGAERN COc1ccc(C(=O)N[C@H](C(=O)NC2CC2)C2CCN(C(=O)c3cccc(Br)c3)CC2)cc1 ZINC000036210398 554203350 /nfs/dbraw/zinc/20/33/50/554203350.db2.gz RPNCVEXNOZMCIM-QFIPXVFZSA-N 0 0 514.420 3.387 10 0 KGAERN COc1ccc(C(=O)N[C@@H](C(=O)NC2CC2)C2CCN(C(=O)c3cccc(Br)c3)CC2)cc1 ZINC000036210399 554203295 /nfs/dbraw/zinc/20/32/95/554203295.db2.gz RPNCVEXNOZMCIM-JOCHJYFZSA-N 0 0 514.420 3.387 10 0 KGAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1 ZINC000038152196 554271988 /nfs/dbraw/zinc/27/19/88/554271988.db2.gz ICNNHLXDRUUNLD-UHFFFAOYSA-N 0 0 528.016 3.422 10 0 KGAERN CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@H](C)[C@@H]1O ZINC000042807974 554296719 /nfs/dbraw/zinc/29/67/19/554296719.db2.gz VPUNMTHWNSJUOG-HYDVPRFCSA-N 0 0 534.690 3.110 10 0 biogenic,in-vitro KGAERN CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)CC2)n1 ZINC000043203967 562647020 /nfs/dbraw/zinc/64/70/20/562647020.db2.gz PVTFEAGMCGMRRS-UHFFFAOYSA-N 0 0 503.323 3.416 10 0 KGAERN CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@@]34O)C2)O[C@H](C)[C@@H]1O ZINC000043562144 554298792 /nfs/dbraw/zinc/29/87/92/554298792.db2.gz UZWLNBWIIKVXSW-QFUJVLJYSA-N 0 0 534.690 3.254 10 0 biogenic KGAERN CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000044281648 290680819 /nfs/dbraw/zinc/68/08/19/290680819.db2.gz LMJMTWXDWFWZHV-OBTWUPKTSA-N 0 0 560.728 3.291 10 0 biogenic,in-vitro KGAERN CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C ZINC000044351121 562654481 /nfs/dbraw/zinc/65/44/81/562654481.db2.gz DGIGXLXLGBAJJN-XOMTXOPZSA-N 0 0 560.728 3.293 10 0 KGAERN Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1 ZINC000044460355 562657991 /nfs/dbraw/zinc/65/79/91/562657991.db2.gz AHMHIFXJPSHHPH-UHFFFAOYSA-N 0 0 502.554 3.280 10 0 in-vitro KGAERN Nc1c2c(nn1Cc1ccccc1)nc(N1CCN(C(=O)[C@@H]3CCCO3)CC1)nc2-c1ccccc1F ZINC000044854575 554305140 /nfs/dbraw/zinc/30/51/40/554305140.db2.gz VGMUGRYZTIDBSU-NRFANRHFSA-N 0 0 501.566 3.091 10 0 KGAERN Nc1c2c(nn1Cc1ccccc1)nc(N1CCN(C(=O)[C@H]3CCCO3)CC1)nc2-c1ccccc1F ZINC000044854578 554305269 /nfs/dbraw/zinc/30/52/69/554305269.db2.gz VGMUGRYZTIDBSU-OAQYLSRUSA-N 0 0 501.566 3.091 10 0 KGAERN [NH3+][C@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-] ZINC000045331653 562661268 /nfs/dbraw/zinc/66/12/68/562661268.db2.gz CPCJBZABTUOGNM-GFCCVEGCSA-N 0 0 525.080 3.348 10 0 endogenous,in-man KGAERN NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1 ZINC000048523419 554321695 /nfs/dbraw/zinc/32/16/95/554321695.db2.gz MVIPRXGWJDLTBE-RPWUZVMVSA-N 0 0 507.612 3.133 10 0 KGAERN NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CSCc1ccccc1)NC(=O)OCc1ccccc1 ZINC000048523421 554321827 /nfs/dbraw/zinc/32/18/27/554321827.db2.gz MVIPRXGWJDLTBE-DNQXCXABSA-N 0 0 507.612 3.133 10 0 KGAERN CCOC(=O)NC(=S)Nc1cc2nc(CC)n(C(=O)OCC)c2cc1NC(=S)NC(=O)OCC ZINC000048524530 554321990 /nfs/dbraw/zinc/32/19/90/554321990.db2.gz FQWIARQYECTEMI-UHFFFAOYSA-N 0 0 510.598 3.489 10 0 KGAERN S=C(Cc1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2)N1CCOCC1 ZINC000048533476 554321972 /nfs/dbraw/zinc/32/19/72/554321972.db2.gz MDNHUKQHODASIN-UHFFFAOYSA-N 0 0 503.617 3.151 10 0 KGAERN O=C(NCCNC(=O)c1ccc(OCC(F)(F)F)nc1)c1cn(-c2ccccc2)nc1C(F)(F)F ZINC000049109990 554322907 /nfs/dbraw/zinc/32/29/07/554322907.db2.gz QQBSDNDBBQAJAF-UHFFFAOYSA-N 0 0 501.387 3.387 10 0 KGAERN O=C(OC1([C@H]2COC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC[C@H](O)C1 ZINC000049679764 562668988 /nfs/dbraw/zinc/66/89/88/562668988.db2.gz HASHEDJGKMALPU-ILWGZMRPSA-N 0 0 542.988 3.485 10 0 KGAERN CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O ZINC000049853686 562689057 /nfs/dbraw/zinc/68/90/57/562689057.db2.gz UPNQAUFZWGKHGZ-IAURBROLSA-N 0 0 641.769 3.133 10 0 KGAERN COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(O)c([C@@H](CO)[C@@H](O)c3ccc(O)c(OC)c3)c2)ccc1O ZINC000056874739 291787687 /nfs/dbraw/zinc/78/76/87/291787687.db2.gz BWOAMGHNXHLWMX-MWNMUAJNSA-N 0 0 554.592 3.213 10 0 biogenic,in-vitro KGAERN COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(O)c([C@H](CO)[C@@H](O)c3ccc(O)c(OC)c3)c2)ccc1O ZINC000056874741 291787685 /nfs/dbraw/zinc/78/76/85/291787685.db2.gz BWOAMGHNXHLWMX-MIWLPPLTSA-N 0 0 554.592 3.213 10 0 biogenic,in-vitro KGAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NCCc4ccccc4)CC3)c21 ZINC000059523772 554405157 /nfs/dbraw/zinc/40/51/57/554405157.db2.gz OBVQIUQXCNRWNO-UHFFFAOYSA-N 0 0 534.476 3.118 10 0 KGAERN Cc1cccc(N2CCN(CCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4CC(C)C)CC2)c1C ZINC000063494748 554509684 /nfs/dbraw/zinc/50/96/84/554509684.db2.gz CFSVFIOIEZBRQM-UHFFFAOYSA-N 0 0 529.689 3.188 10 0 KGAERN CCC(CC)C(=O)OCO[P@@](=O)(CO[C@H](C)Cn1cnc2c1ncnc2N)OCOC(=O)OC(C)C ZINC000065740229 554527306 /nfs/dbraw/zinc/52/73/06/554527306.db2.gz ZXVADCFDIJFQBO-NFZBDTMGSA-N 0 0 531.503 3.453 10 0 in-vitro KGAERN CCC(CC)C(=O)OCO[P@](=O)(CO[C@H](C)Cn1cnc2c1ncnc2N)OCOC(=O)OC(C)C ZINC000065740234 554527333 /nfs/dbraw/zinc/52/73/33/554527333.db2.gz ZXVADCFDIJFQBO-ILCOBUQLSA-N 0 0 531.503 3.453 10 0 in-vitro KGAERN Cc1ccc(C)c(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)N3CC=C(c4ccccc4)CC3)CC2)c1 ZINC000067337428 554531312 /nfs/dbraw/zinc/53/13/12/554531312.db2.gz BCAOEFOJZMAKGP-UHFFFAOYSA-N 0 0 519.671 3.477 10 0 KGAERN COc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CN(Cc3ccc(F)cc3)Cc3ccc(F)cc3)[C@@H](O)[C@H]2O)CC1 ZINC000067879686 291791198 /nfs/dbraw/zinc/79/11/98/291791198.db2.gz CPLPLKVFVWWYOA-XIMCBQERSA-N 0 0 581.660 3.204 10 0 KGAERN CCCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(C)C(=O)[C@@H]4[C@@H](CC(C)(C)[C@@H]4OC(C)=O)[C@]3(C)C(=O)[C@@]2(OC(C)=O)C[C@@H]1C ZINC000067910416 554536256 /nfs/dbraw/zinc/53/62/56/554536256.db2.gz JQCBBCVOQHOGTI-HROOPKDASA-N 0 0 562.656 3.360 10 0 KGAERN CCCCCC(=O)O[C@@H]1[C@H](OC[C@H](O)[C@H](O)CO)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCO ZINC000067913958 291780001 /nfs/dbraw/zinc/78/00/01/291780001.db2.gz QYCCCSUFDHWKRW-KSHKLCIXSA-N 0 0 692.840 3.014 10 0 biogenic KGAERN Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)c(C)c1C(=O)N1CCN(C)CC1 ZINC000068009359 562715672 /nfs/dbraw/zinc/71/56/72/562715672.db2.gz MHTSQKQLTZCFPE-QJOMJCCJSA-N 0 0 545.665 3.263 10 0 KGAERN COc1ccc(Cl)cc1NC(=O)CN1CCc2nc3ccccc3c(C(=O)N3CCN(C)CC3)c2C1 ZINC000068206770 554538464 /nfs/dbraw/zinc/53/84/64/554538464.db2.gz GNGWWPQYKWZIFS-UHFFFAOYSA-N 0 0 508.022 3.281 10 0 KGAERN Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3c4nc(C)nc(N)c4nc(C)c3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000072130153 553640910 /nfs/dbraw/zinc/64/09/10/553640910.db2.gz MAUGLQULZORVQO-DNVJHFABSA-N 0 0 543.580 3.372 10 0 in-vitro KGAERN Cc1ccc(C(=O)OC[C@H]2O[C@H](n3c4nc(C)nc(N)c4nc(C)c3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000072130154 553640879 /nfs/dbraw/zinc/64/08/79/553640879.db2.gz MAUGLQULZORVQO-ZLNRFVROSA-N 0 0 543.580 3.372 10 0 in-vitro KGAERN CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000072130227 290686039 /nfs/dbraw/zinc/68/60/39/290686039.db2.gz UJFKTEIDORFVQS-SKNQRQHZSA-N 0 0 714.761 3.157 10 0 KGAERN CNC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(C)C ZINC000072131129 553642248 /nfs/dbraw/zinc/64/22/48/553642248.db2.gz UVQJGJZZUNOHCX-MNUOIFNESA-N 0 0 581.739 3.413 10 0 in-vitro KGAERN O=C(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000072131186 553642548 /nfs/dbraw/zinc/64/25/48/553642548.db2.gz OGKGUIKIBDTIHT-GUDVDZBRSA-N 0 0 523.300 3.353 10 0 in-vitro KGAERN CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)C(=O)C(F)(F)F ZINC000072131192 553642536 /nfs/dbraw/zinc/64/25/36/553642536.db2.gz FUUGKILPDMMCLP-UHFFFAOYSA-N 0 0 655.752 3.348 10 0 in-vitro KGAERN CCCc1nn(C)c(C(N)=O)c1NC(=O)c1cc(S(=O)(=O)c2ccc(OCC)c(C(=O)Nc3c(CCC)nn(C)c3C(N)=O)c2)ccc1OCC ZINC000077271006 553656292 /nfs/dbraw/zinc/65/62/92/553656292.db2.gz XOQMQWZZGQWKBX-UHFFFAOYSA-N 0 0 722.825 3.391 10 0 in-vitro KGAERN CC(=O)O[C@@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(C)=O)C(C)=C([C@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C)C3(C)C ZINC000077272190 553656690 /nfs/dbraw/zinc/65/66/90/553656690.db2.gz UJFKTEIDORFVQS-XYEQATCPSA-N 0 0 714.761 3.157 10 0 in-vitro KGAERN COC(=O)[C@H]1O[C@@H](Oc2ccc([C@@H](CN(C)C(=O)OC(C)(C)C)C3(O)CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077273681 553657572 /nfs/dbraw/zinc/65/75/72/553657572.db2.gz GIOIVGCHTZDGOM-CQYGPYSLSA-N 0 0 665.733 3.404 10 0 in-vitro KGAERN COC(=O)[C@H]1O[C@@H](Oc2ccc([C@H](CN(C)C(=O)OC(C)(C)C)C3(O)CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077273684 553657596 /nfs/dbraw/zinc/65/75/96/553657596.db2.gz GIOIVGCHTZDGOM-GFAUWWFYSA-N 0 0 665.733 3.404 10 0 in-vitro KGAERN O=C(OCc1ccccc1)N1CC[C@@]23c4c5c(OCc6ccccc6)ccc4C[C@@H]1[C@]2(O)[C@@H](O)CC(=O)[C@@H]3O5 ZINC000077286972 553658773 /nfs/dbraw/zinc/65/87/73/553658773.db2.gz QADQRWOXIVSJOC-ZESUPSHFSA-N 0 0 527.573 3.296 10 0 in-vitro KGAERN CCOC(=O)CCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O ZINC000077292233 553659382 /nfs/dbraw/zinc/65/93/82/553659382.db2.gz OZILGRHVKAHOTM-CXYMUDLESA-N 0 0 619.664 3.113 10 0 in-vitro KGAERN COC(=O)[C@H]1O[C@@H](OCc2ncc3n2-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077300737 553660557 /nfs/dbraw/zinc/66/05/57/553660557.db2.gz YNHQYVBQBUYLNY-WCDZDMCASA-N 0 0 658.035 3.225 10 0 in-vitro KGAERN CC/C(=C(/c1ccc(OCC[NH+](C)C)cc1)c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccccc1 ZINC000077301009 553660531 /nfs/dbraw/zinc/66/05/31/553660531.db2.gz SSRNQFUJUAOPJD-OFKVRPASSA-N 0 0 563.647 3.267 10 0 in-vitro KGAERN CC/C(=C(\c1ccc(OCC[NH+](C)C)cc1)c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccccc1 ZINC000077301016 553660656 /nfs/dbraw/zinc/66/06/56/553660656.db2.gz SSRNQFUJUAOPJD-RVJUPFJYSA-N 0 0 563.647 3.267 10 0 in-vitro KGAERN O=C([O-])[C@H]1O[C@@H](Oc2ccc3c(c2)CC[C@H](c2ccccc2)[C@@H]3c2ccc(OCC[NH+]3CCCC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000077301765 553661360 /nfs/dbraw/zinc/66/13/60/553661360.db2.gz WBWCSRRUQKSEDJ-WIYFCYHXSA-N 0 0 589.685 3.294 10 0 in-vitro KGAERN CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O ZINC000077302795 553661722 /nfs/dbraw/zinc/66/17/22/553661722.db2.gz LYGWWXBDCFGNEC-ZOLYYXPBSA-N 0 0 503.551 3.186 10 0 in-vitro KGAERN Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](O)[C@H](OC(=O)c4ccccc4)[C@H]3O)ccc12 ZINC000077303572 553661937 /nfs/dbraw/zinc/66/19/37/553661937.db2.gz YPPBFNSXLOAFDY-YCKHTCETSA-N 0 0 546.528 3.010 10 0 in-vitro KGAERN Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)ccc12 ZINC000077303576 553662331 /nfs/dbraw/zinc/66/23/31/553662331.db2.gz AKKCDRQNKYKFTQ-GPFDADSCSA-N 0 0 546.528 3.010 10 0 in-vitro KGAERN COC(=O)[C@H]1O[C@@H](OC(=O)N(C)[C@H]2CC[C@@H](c3ccc(Cl)c(Cl)c3)c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000077313014 553664220 /nfs/dbraw/zinc/66/42/20/553664220.db2.gz OICRHAMFPCCLSL-JQADKIMNSA-N 0 0 540.396 3.009 10 0 in-vitro KGAERN CC(C)(C)C(=O)OC[C@@H](O)[C@@H]1O[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C ZINC000077319306 553664745 /nfs/dbraw/zinc/66/47/45/553664745.db2.gz QKVPHRSJRTWUAC-DISONHOPSA-N 0 0 516.628 3.167 10 0 in-vitro KGAERN CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000078938397 562738844 /nfs/dbraw/zinc/73/88/44/562738844.db2.gz IVYQPSHHYIAUFO-FCHUYYIVSA-N 0 0 655.626 3.363 10 0 in-vitro KGAERN NS(=O)(=O)c1ccc(CNc2nc3ccc(-c4ccc(F)nc4)nc3c(NCC(F)(F)F)n2)cc1 ZINC000084596548 562743735 /nfs/dbraw/zinc/74/37/35/562743735.db2.gz RGLQSEIBYVVVJY-UHFFFAOYSA-N 0 0 507.473 3.460 10 0 KGAERN CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C ZINC000085492434 562753132 /nfs/dbraw/zinc/75/31/32/562753132.db2.gz TYLVGQKNNUHXIP-YYXVVQPZSA-N 0 0 811.881 3.165 10 0 KGAERN Nc1ccn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)n1 ZINC000085931992 553692321 /nfs/dbraw/zinc/69/23/21/553692321.db2.gz LNTGQFREGXHRAN-ZCLKUGBOSA-N 0 0 555.543 3.031 10 0 biogenic KGAERN CC(=O)N[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(=O)c1ccccc1 ZINC000094303150 553695811 /nfs/dbraw/zinc/69/58/11/553695811.db2.gz LZIGGMMKYBMLGA-LSPWVGJGSA-N 0 0 752.773 3.145 10 0 in-vitro KGAERN CCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 ZINC000095552839 562760766 /nfs/dbraw/zinc/76/07/66/562760766.db2.gz PIJUSICWAKBTEZ-UHFFFAOYSA-N 0 0 574.255 3.183 10 0 KGAERN O=S(=O)(Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)NC1CC1 ZINC000095555387 562761479 /nfs/dbraw/zinc/76/14/79/562761479.db2.gz LKOLDYBWXOYQMQ-UHFFFAOYSA-N 0 0 586.266 3.325 10 0 KGAERN CC(C)C[C@@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000095571015 562768686 /nfs/dbraw/zinc/76/86/86/562768686.db2.gz IVYQPSHHYIAUFO-FGZHOGPDSA-N 0 0 655.626 3.363 10 0 KGAERN CC(C)C[C@@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000095571017 562768742 /nfs/dbraw/zinc/76/87/42/562768742.db2.gz IVYQPSHHYIAUFO-YADHBBJMSA-N 0 0 655.626 3.363 10 0 KGAERN CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 ZINC000095626338 553706225 /nfs/dbraw/zinc/70/62/25/553706225.db2.gz OZVBMTJYIDMWIL-PAHKZJEZSA-N 0 0 654.606 3.193 10 0 in-vitro KGAERN COc1c(OC(C)=O)cc(OC(C)=O)c2c(=O)cc(-c3c(OC(C)=O)ccc(OC(C)=O)c3OC)oc12 ZINC000096023644 553723160 /nfs/dbraw/zinc/72/31/60/553723160.db2.gz ARXXHQVYAGXNBP-UHFFFAOYSA-N 0 0 514.439 3.178 10 0 biogenic KGAERN CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@H](C)[C@@H]1O ZINC000096023913 553723586 /nfs/dbraw/zinc/72/35/86/553723586.db2.gz VPUNMTHWNSJUOG-PSISMXLZSA-N 0 0 534.690 3.110 10 0 biogenic KGAERN Cc1n[nH]c(C)c1S(=O)(=O)N1CCc2c(c(CN(C(=O)c3ccccc3)c3ccccc3)nn2C)C1 ZINC000096332367 553752139 /nfs/dbraw/zinc/75/21/39/553752139.db2.gz ZGQMTLQJMGHDHR-UHFFFAOYSA-N 0 0 504.616 3.354 10 0 KGAERN CO[C@H]1[C@H](n2c(Sc3ccc(Cl)cc3)nc3c2ncnc3N)O[C@@H]2CO[P@](=O)(OCOC(C)=O)O[C@H]21 ZINC000098052694 554176357 /nfs/dbraw/zinc/17/63/57/554176357.db2.gz FZMWUFYPEVDWPA-WQQIOYMWSA-N 0 0 557.909 3.186 10 0 in-vitro KGAERN CO[C@H]1[C@H](n2c(Sc3ccc(Cl)cc3)nc3c2ncnc3N)O[C@@H]2CO[P@@](=O)(OCOC(C)=O)O[C@H]21 ZINC000098052695 554176362 /nfs/dbraw/zinc/17/63/62/554176362.db2.gz FZMWUFYPEVDWPA-GHVJKFJESA-N 0 0 557.909 3.186 10 0 in-vitro KGAERN C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000098208062 562805966 /nfs/dbraw/zinc/80/59/66/562805966.db2.gz OJTJLEFGCNYTBQ-RBDMOPTHSA-N 0 0 533.638 3.118 10 0 in-vitro KGAERN COc1cc2c(c(OC)c1)[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(OC)c(OC)c1)O2 ZINC000100058108 554197310 /nfs/dbraw/zinc/19/73/10/554197310.db2.gz SKYJJPBOOAAPMV-KKPOPCGDSA-N 0 0 535.593 3.059 10 0 biogenic KGAERN COc1cc2c(cc1OC)c(-c1ccc3c(c1)OCO3)c1c(c2O[C@@H]2OC[C@H](OC)[C@@H](OC)[C@@H]2O)COC1=O ZINC000100117816 562806828 /nfs/dbraw/zinc/80/68/28/562806828.db2.gz FCOQWUOWHWHTJP-AGPWEBJKSA-N 0 0 540.521 3.049 10 0 KGAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NCCCN1CCN(c2ccccc2F)CC1 ZINC000101036549 554565558 /nfs/dbraw/zinc/56/55/58/554565558.db2.gz ZWBIDGKQBBSRNQ-UHFFFAOYSA-N 0 0 567.669 3.493 10 0 KGAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)N1CCN(c2ccccn2)CC1 ZINC000101038078 554566992 /nfs/dbraw/zinc/56/69/92/554566992.db2.gz GJBNPCDDLNQQGO-UHFFFAOYSA-N 0 0 528.016 3.422 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(Cc4ccccc4)CC3)c21 ZINC000101265604 554698306 /nfs/dbraw/zinc/69/83/06/554698306.db2.gz UJZCPWIFQKCPBQ-UHFFFAOYSA-N 0 0 548.503 3.256 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(C(=O)OC)cc3)c21 ZINC000101265676 554698300 /nfs/dbraw/zinc/69/83/00/554698300.db2.gz JSDMZXNUPBHLLT-UHFFFAOYSA-N 0 0 523.405 3.337 10 0 KGAERN COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(C)=O)CC4)CC2)c1 ZINC000101325901 554728916 /nfs/dbraw/zinc/72/89/16/554728916.db2.gz LWQWQZSXJNLMAZ-UHFFFAOYSA-N 0 0 536.448 3.406 10 0 KGAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)N(C)Cc4ccccc4)CC3)c21 ZINC000101325905 554728919 /nfs/dbraw/zinc/72/89/19/554728919.db2.gz TURUETBGKUSYNP-UHFFFAOYSA-N 0 0 534.476 3.417 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4ccc5c(c4)OCO5)C3)c21 ZINC000101328609 554729724 /nfs/dbraw/zinc/72/97/24/554729724.db2.gz IPKDYEDVMQZMPE-SFHVURJKSA-N 0 0 578.485 3.194 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccc5c(c4)OCO5)C3)c21 ZINC000101328613 554729674 /nfs/dbraw/zinc/72/96/74/554729674.db2.gz IPKDYEDVMQZMPE-GOSISDBHSA-N 0 0 578.485 3.194 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4ccccc4OC)C3)c21 ZINC000101328659 554729940 /nfs/dbraw/zinc/72/99/40/554729940.db2.gz AYDBIUQOTMHTHB-IBGZPJMESA-N 0 0 564.502 3.474 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccccc4OC)C3)c21 ZINC000101328664 554729949 /nfs/dbraw/zinc/72/99/49/554729949.db2.gz AYDBIUQOTMHTHB-LJQANCHMSA-N 0 0 564.502 3.474 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCN(Cc5ccccc5)CC4)C3)c21 ZINC000101328882 554729930 /nfs/dbraw/zinc/72/99/30/554729930.db2.gz UILOIAHJAZNHDF-QHCPKHFHSA-N 0 0 603.583 3.493 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN(Cc5ccccc5)CC4)C3)c21 ZINC000101328891 554729908 /nfs/dbraw/zinc/72/99/08/554729908.db2.gz UILOIAHJAZNHDF-HSZRJFAPSA-N 0 0 603.583 3.493 10 0 KGAERN COc1ccc(CCNC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1OC ZINC000101354668 554739392 /nfs/dbraw/zinc/73/93/92/554739392.db2.gz DFLZGVYPRAMEFQ-UHFFFAOYSA-N 0 0 565.486 3.288 10 0 KGAERN COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000101354687 554739439 /nfs/dbraw/zinc/73/94/39/554739439.db2.gz YRSUPTPBTMCEIV-UHFFFAOYSA-N 0 0 535.416 3.337 10 0 KGAERN COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 ZINC000101354770 554739554 /nfs/dbraw/zinc/73/95/54/554739554.db2.gz XGPQAWNBENQULU-UHFFFAOYSA-N 0 0 535.416 3.337 10 0 KGAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NCCCN1CCN(c2ccccc2F)CC1 ZINC000101354809 554739543 /nfs/dbraw/zinc/73/95/43/554739543.db2.gz WYIIAKOBMBHTLD-UHFFFAOYSA-N 0 0 621.573 3.380 10 0 KGAERN COc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccc(C)cc4)cc3n(CC(=O)Nc3cc(C)[nH]n3)c2=O)cc1 ZINC000101432540 554771007 /nfs/dbraw/zinc/77/10/07/554771007.db2.gz MCEXENYGKVOZIK-UHFFFAOYSA-N 0 0 552.591 3.070 10 0 KGAERN CC(=O)N1CCN(C(=O)c2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(NC(=O)/C=C/c3ccccc3)c2)CC1 ZINC000101441044 554773085 /nfs/dbraw/zinc/77/30/85/554773085.db2.gz KRTXLYUMOSPNFQ-GNRRKBDJSA-N 0 0 565.674 3.428 10 0 KGAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)N1CCN(C(=O)c2ccco2)CC1 ZINC000101532393 554795015 /nfs/dbraw/zinc/79/50/15/554795015.db2.gz PHPYNLKBYPRDIZ-UHFFFAOYSA-N 0 0 544.999 3.256 10 0 KGAERN CC(C)OCCCn1c2nnc(CCC(=O)NCCCN3CCN(c4ccccc4F)CC3)n2c2ccccc2c1=O ZINC000101533689 554795256 /nfs/dbraw/zinc/79/52/56/554795256.db2.gz CRMCXPRLQITNCW-UHFFFAOYSA-N 0 0 577.705 3.260 10 0 KGAERN O=C(c1cccc(Br)c1)N1CCN(c2nc(CN3CCN(c4ccccc4Cl)CC3)cc(=O)[nH]2)CC1 ZINC000101744388 554834215 /nfs/dbraw/zinc/83/42/15/554834215.db2.gz DVHUBDPKZVFZNC-UHFFFAOYSA-N 0 0 571.907 3.470 10 0 KGAERN COc1ccc(CN2C(=O)c3cccc(N4CCC(C(=O)N5CCN(c6ccccn6)CC5)CC4)c3C2=O)c(OC)c1 ZINC000101971269 554858888 /nfs/dbraw/zinc/85/88/88/554858888.db2.gz IBBVNNCSRSAZET-UHFFFAOYSA-N 0 0 569.662 3.460 10 0 KGAERN CN(Cc1cccc2ccccc21)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N([C@@H]2CCS(=O)(=O)C2)C3=O)C1 ZINC000102445628 554930496 /nfs/dbraw/zinc/93/04/96/554930496.db2.gz FTJKBMVXAYBMQW-DHIUTWEWSA-N 0 0 545.661 3.498 10 0 KGAERN CN(Cc1cccc2ccccc21)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N([C@@H]2CCS(=O)(=O)C2)C3=O)C1 ZINC000102445632 554930488 /nfs/dbraw/zinc/93/04/88/554930488.db2.gz FTJKBMVXAYBMQW-XZOQPEGZSA-N 0 0 545.661 3.498 10 0 KGAERN CCCCCC(=O)Nc1ccc(N2CCN(c3ccccc3F)CC2)c(S(=O)(=O)NCCN2CCOCC2)c1 ZINC000102986242 555190920 /nfs/dbraw/zinc/19/09/20/555190920.db2.gz MSVCOINLFJGLRF-UHFFFAOYSA-N 0 0 561.724 3.282 10 0 KGAERN COc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)NC(C)C)[C@H](c3ccc(C)cc3)C2)c(OC)c1 ZINC000103042882 555226590 /nfs/dbraw/zinc/22/65/90/555226590.db2.gz JSZVSGJCGVVRHX-MHZLTWQESA-N 0 0 551.688 3.442 10 0 KGAERN COc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)NC(C)C)[C@@H](c3ccc(C)cc3)C2)c(OC)c1 ZINC000103042887 555226597 /nfs/dbraw/zinc/22/65/97/555226597.db2.gz JSZVSGJCGVVRHX-HHHXNRCGSA-N 0 0 551.688 3.442 10 0 KGAERN CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4cccc(Cl)c4)CC3)n2)C[C@@H]1C ZINC000103125413 555293810 /nfs/dbraw/zinc/29/38/10/555293810.db2.gz QZCQJZMQXVPPTR-KRWDZBQOSA-N 0 0 552.532 3.464 10 0 KGAERN CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4cccc(Cl)c4)CC3)n2)C[C@H]1C ZINC000103125415 555293818 /nfs/dbraw/zinc/29/38/18/555293818.db2.gz QZCQJZMQXVPPTR-QGZVFWFLSA-N 0 0 552.532 3.464 10 0 KGAERN Cc1cccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N[C@@H]4CCCCNC4=O)n3)C[C@@H]2C)c1 ZINC000103144260 555312213 /nfs/dbraw/zinc/31/22/13/555312213.db2.gz DAHOUVTXSBHQCV-PKOBYXMFSA-N 0 0 546.097 3.058 10 0 KGAERN Cc1cccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N[C@@H]4CCCCNC4=O)n3)C[C@H]2C)c1 ZINC000103144262 555312219 /nfs/dbraw/zinc/31/22/19/555312219.db2.gz DAHOUVTXSBHQCV-IEBWSBKVSA-N 0 0 546.097 3.058 10 0 KGAERN CC(=O)N1CCN(C(=O)CSc2nc(Cl)cc(N3CCN(C(=O)Nc4cccc(Cl)c4)[C@H](C)C3)n2)CC1 ZINC000103193247 555334100 /nfs/dbraw/zinc/33/41/00/555334100.db2.gz YAJPDQGUJUIQSO-MRXNPFEDSA-N 0 0 566.515 3.309 10 0 KGAERN CC(=O)N1CCN(C(=O)CSc2nc(Cl)cc(N3CCN(C(=O)Nc4cccc(Cl)c4)[C@@H](C)C3)n2)CC1 ZINC000103193250 555334068 /nfs/dbraw/zinc/33/40/68/555334068.db2.gz YAJPDQGUJUIQSO-INIZCTEOSA-N 0 0 566.515 3.309 10 0 KGAERN C[C@@H]1CN(c2cc(Cl)nc(SCC(=O)N[C@@H]3CCCCNC3=O)n2)CCN1C(=O)Nc1cccc(Cl)c1 ZINC000103193962 555334330 /nfs/dbraw/zinc/33/43/30/555334330.db2.gz XDNXSCLGACKOFN-CRAIPNDOSA-N 0 0 566.515 3.403 10 0 KGAERN C[C@H]1CN(c2cc(Cl)nc(SCC(=O)N[C@@H]3CCCCNC3=O)n2)CCN1C(=O)Nc1cccc(Cl)c1 ZINC000103193966 555334259 /nfs/dbraw/zinc/33/42/59/555334259.db2.gz XDNXSCLGACKOFN-MAUKXSAKSA-N 0 0 566.515 3.403 10 0 KGAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(N)=O)c4ccccc34)c(=O)n2[C@@H]1c1cccs1 ZINC000103532163 555432483 /nfs/dbraw/zinc/43/24/83/555432483.db2.gz UUNPGRURRQZFRH-UQZLWQNHSA-N 0 0 568.680 3.437 10 0 KGAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(N)=O)c4ccccc34)c(=O)n2[C@H]1c1cccs1 ZINC000103532170 555432542 /nfs/dbraw/zinc/43/25/42/555432542.db2.gz UUNPGRURRQZFRH-XKXRGWGFSA-N 0 0 568.680 3.437 10 0 KGAERN COc1c(Br)cc(Br)c(NC(=O)CSc2nc(N)cc(=O)[nH]2)c1Br ZINC000103539657 555437847 /nfs/dbraw/zinc/43/78/47/555437847.db2.gz WARZFOZLXMMTRJ-UHFFFAOYSA-N 0 0 543.035 3.379 10 0 KGAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3c(F)cccc3Cl)n2-c2oc(N)nc2[C@@H]1c1c(F)cccc1Cl ZINC000103593029 555452690 /nfs/dbraw/zinc/45/26/90/555452690.db2.gz SJTRVVWQKMUEAO-NQUDRAQSSA-N 0 0 534.302 3.274 10 0 KGAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3c(F)cccc3Cl)n2-c2oc(N)nc2[C@H]1c1c(F)cccc1Cl ZINC000103593033 555452716 /nfs/dbraw/zinc/45/27/16/555452716.db2.gz SJTRVVWQKMUEAO-FVLHSZHDSA-N 0 0 534.302 3.274 10 0 KGAERN CC1(C)O[C@H]2O[C@H](C(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000103693578 555463299 /nfs/dbraw/zinc/46/32/99/555463299.db2.gz MOUPYPMMLSEMOS-WGRUIOPDSA-N 0 0 583.634 3.135 10 0 KGAERN CC1(C)O[C@H]2O[C@H](C(=O)N[C@H](CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000103693588 555463354 /nfs/dbraw/zinc/46/33/54/555463354.db2.gz MOUPYPMMLSEMOS-JZUJWPJFSA-N 0 0 583.634 3.135 10 0 KGAERN CCOC(=O)c1c(N)/c(=C\c2ccc(OCC)cc2)c2n1C(=O)[C@@H](c1ccc(OCC)cc1)SC=2C(=O)OC ZINC000103976150 571370598 /nfs/dbraw/zinc/37/05/98/571370598.db2.gz STPKOWCXIPYSRR-KZTQLJDNSA-N 0 0 550.633 3.283 10 0 KGAERN CCOC(=O)c1c(N)/c(=C\c2ccc(OCC)cc2)c2n1C(=O)[C@H](c1ccc(OCC)cc1)SC=2C(=O)OC ZINC000103976155 571370536 /nfs/dbraw/zinc/37/05/36/571370536.db2.gz STPKOWCXIPYSRR-JYACYGOOSA-N 0 0 550.633 3.283 10 0 KGAERN CCOC(=O)c1c(N)/c(=C\c2ccc(OC)cc2)c2n1C(=O)[C@@H](c1ccc(OC)cc1)SC=2C(=O)OC(C)C ZINC000103976342 571370585 /nfs/dbraw/zinc/37/05/85/571370585.db2.gz BOHBUHIVTXTEPV-BTUGVJQXSA-N 0 0 550.633 3.281 10 0 KGAERN CCOC(=O)c1c(N)/c(=C\c2ccc(OC)cc2)c2n1C(=O)[C@H](c1ccc(OC)cc1)SC=2C(=O)OC(C)C ZINC000103976347 571370550 /nfs/dbraw/zinc/37/05/50/571370550.db2.gz BOHBUHIVTXTEPV-WZLQQZPBSA-N 0 0 550.633 3.281 10 0 KGAERN CCOC(=O)c1c(N)/c(=C\c2cccc(OC)c2)c2n1C(=O)[C@@H](c1cccc(OC)c1)SC=2C(=O)OC(C)C ZINC000103976451 571370583 /nfs/dbraw/zinc/37/05/83/571370583.db2.gz VYHFQTGDMONLON-GNHCGYKESA-N 0 0 550.633 3.281 10 0 KGAERN CCOC(=O)c1c(N)/c(=C\c2cccc(OC)c2)c2n1C(=O)[C@H](c1cccc(OC)c1)SC=2C(=O)OC(C)C ZINC000103976455 571370563 /nfs/dbraw/zinc/37/05/63/571370563.db2.gz VYHFQTGDMONLON-DPUDNOKTSA-N 0 0 550.633 3.281 10 0 KGAERN COC(=O)C1=c2/c(=C/c3cccc(OC)c3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@@H](c2cccc(OC)c2)S1 ZINC000103976509 571370530 /nfs/dbraw/zinc/37/05/30/571370530.db2.gz BXOCUYPZKMUTKF-CINCIDGWSA-N 0 0 590.679 3.159 10 0 KGAERN COC(=O)C1=c2/c(=C/c3cccc(OC)c3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@H](c2cccc(OC)c2)S1 ZINC000103976513 571370572 /nfs/dbraw/zinc/37/05/72/571370572.db2.gz BXOCUYPZKMUTKF-WALVNQSHSA-N 0 0 590.679 3.159 10 0 KGAERN COC(=O)C1=c2/c(=C/c3ccccc3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@H](c2ccccc2)S1 ZINC000103976599 571370600 /nfs/dbraw/zinc/37/06/00/571370600.db2.gz ICHRYDWHJQSSAH-QZPFXSPMSA-N 0 0 530.627 3.141 10 0 KGAERN COC(=O)C1=c2/c(=C/c3ccccc3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@@H](c2ccccc2)S1 ZINC000103976603 571370547 /nfs/dbraw/zinc/37/05/47/571370547.db2.gz ICHRYDWHJQSSAH-FGNRIPBJSA-N 0 0 530.627 3.141 10 0 KGAERN CCCCOC(=O)c1c(N)/c(=C\c2ccc(OC)cc2)c2n1C(=O)[C@@H](c1ccc(OC)cc1)SC=2C(=O)OC ZINC000103977063 571370660 /nfs/dbraw/zinc/37/06/60/571370660.db2.gz GYNYINQTYJGHTM-KZTQLJDNSA-N 0 0 550.633 3.283 10 0 KGAERN CCCCOC(=O)c1c(N)/c(=C\c2ccc(OC)cc2)c2n1C(=O)[C@H](c1ccc(OC)cc1)SC=2C(=O)OC ZINC000103977073 571370668 /nfs/dbraw/zinc/37/06/68/571370668.db2.gz GYNYINQTYJGHTM-JYACYGOOSA-N 0 0 550.633 3.283 10 0 KGAERN CCCCOC(=O)c1c(N)/c(=C\c2cccc(OC)c2)c2n1C(=O)[C@@H](c1cccc(OC)c1)SC=2C(=O)OC ZINC000103977079 571370686 /nfs/dbraw/zinc/37/06/86/571370686.db2.gz CLEIOYYUKXCWGR-BTUGVJQXSA-N 0 0 550.633 3.283 10 0 KGAERN CCCCOC(=O)c1c(N)/c(=C\c2cccc(OC)c2)c2n1C(=O)[C@H](c1cccc(OC)c1)SC=2C(=O)OC ZINC000103977086 571370654 /nfs/dbraw/zinc/37/06/54/571370654.db2.gz CLEIOYYUKXCWGR-WZLQQZPBSA-N 0 0 550.633 3.283 10 0 KGAERN CCOC(=O)C1=C(N)N(CC(=O)OCc2ccccc2)c2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OC(C)C ZINC000103977296 571370656 /nfs/dbraw/zinc/37/06/56/571370656.db2.gz NVJRSMCBMFNOCQ-GDLZYMKVSA-N 0 0 534.565 3.004 10 0 KGAERN CCOC(=O)C1=C(N)N(CC(=O)OCc2ccccc2)c2ccccc2[C@@]12C(=O)OC(C)=C2C(=O)OC(C)C ZINC000103977301 571370700 /nfs/dbraw/zinc/37/07/00/571370700.db2.gz NVJRSMCBMFNOCQ-LJAQVGFWSA-N 0 0 534.565 3.004 10 0 KGAERN NC(=O)C1=c2oc(=O)/c(=C\c3ccc(Cl)cc3Cl)n2-c2oc(N)nc2[C@H]1c1ccc(Cl)cc1Cl ZINC000103977677 571370801 /nfs/dbraw/zinc/37/08/01/571370801.db2.gz POQIFGUOKRIOON-JVDKPVQESA-N 0 0 538.174 3.225 10 0 KGAERN NC(=O)C1=c2oc(=O)/c(=C\c3ccc(Cl)cc3Cl)n2-c2oc(N)nc2[C@@H]1c1ccc(Cl)cc1Cl ZINC000103977684 571370803 /nfs/dbraw/zinc/37/08/03/571370803.db2.gz POQIFGUOKRIOON-ZXZGFYSFSA-N 0 0 538.174 3.225 10 0 KGAERN N[C@]12Nc3ccccc3[C@@]1(C(=O)NCc1ccccc1)[C@@H](C(=O)NCc1ccccc1)N(C1CCCCC1)C2=O ZINC000104748847 571385775 /nfs/dbraw/zinc/38/57/75/571385775.db2.gz ORLZBMOREWSGLL-RKVVATLDSA-N 0 0 537.664 3.181 10 0 KGAERN N[C@]12Nc3ccccc3[C@@]1(C(=O)NCc1ccccc1)[C@H](C(=O)NCc1ccccc1)N(C1CCCCC1)C2=O ZINC000104748852 571385757 /nfs/dbraw/zinc/38/57/57/571385757.db2.gz ORLZBMOREWSGLL-SUXPEFEVSA-N 0 0 537.664 3.181 10 0 KGAERN N[C@]12Nc3ccccc3[C@]1(C(=O)NCc1ccccc1)[C@@H](C(=O)NCc1ccccc1)N(C1CCCCC1)C2=O ZINC000104748854 571385784 /nfs/dbraw/zinc/38/57/84/571385784.db2.gz ORLZBMOREWSGLL-MBYALERHSA-N 0 0 537.664 3.181 10 0 KGAERN N[C@]12Nc3ccccc3[C@]1(C(=O)NCc1ccccc1)[C@H](C(=O)NCc1ccccc1)N(C1CCCCC1)C2=O ZINC000104748858 571385758 /nfs/dbraw/zinc/38/57/58/571385758.db2.gz ORLZBMOREWSGLL-QUBLIXHFSA-N 0 0 537.664 3.181 10 0 KGAERN Cc1cccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N[C@H]4CCCCNC4=O)n3)C[C@H]2C)c1 ZINC000104903440 571387186 /nfs/dbraw/zinc/38/71/86/571387186.db2.gz DAHOUVTXSBHQCV-MJGOQNOKSA-N 0 0 546.097 3.058 10 0 KGAERN CCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(F)c3)[C@@H](C)C2)N(C)C(=O)N[C@@H]1c1cccc(F)c1 ZINC000104940829 571388208 /nfs/dbraw/zinc/38/82/08/571388208.db2.gz MXASMPAXSBNXLM-BXKMTCNYSA-N 0 0 512.557 3.325 10 0 KGAERN COC(=O)C1=c2oc(=O)/c(=C\c3cc(Br)ccc3F)n2-c2oc(N)nc2[C@@H]1c1cc(Br)ccc1F ZINC000105220170 571392031 /nfs/dbraw/zinc/39/20/31/571392031.db2.gz MCVKKGDLCOZVNC-UBYXTUIOSA-N 0 0 609.177 3.102 10 0 KGAERN COC(=O)C1=c2oc(=O)/c(=C\c3cc(Br)ccc3F)n2-c2oc(N)nc2[C@H]1c1cc(Br)ccc1F ZINC000105220174 571392034 /nfs/dbraw/zinc/39/20/34/571392034.db2.gz MCVKKGDLCOZVNC-NHKNYXOTSA-N 0 0 609.177 3.102 10 0 KGAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3Br)n2-c2oc(N)nc2[C@@H]1c1ccccc1Br ZINC000105220181 571391979 /nfs/dbraw/zinc/39/19/79/571391979.db2.gz WVXGQCOPUFZHFS-ABPVARSCSA-N 0 0 587.224 3.214 10 0 KGAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3Br)n2-c2oc(N)nc2[C@H]1c1ccccc1Br ZINC000105220182 571391972 /nfs/dbraw/zinc/39/19/72/571391972.db2.gz WVXGQCOPUFZHFS-YTBHAWNYSA-N 0 0 587.224 3.214 10 0 KGAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(Br)cc3)n2-c2oc(N)nc2[C@@H]1c1ccc(Br)cc1 ZINC000105220189 571391955 /nfs/dbraw/zinc/39/19/55/571391955.db2.gz REIHNDMOFVJHKT-ABPVARSCSA-N 0 0 587.224 3.214 10 0 KGAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(Br)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(Br)cc1 ZINC000105220194 571392125 /nfs/dbraw/zinc/39/21/25/571392125.db2.gz REIHNDMOFVJHKT-YTBHAWNYSA-N 0 0 587.224 3.214 10 0 KGAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3cccc(Br)c3)n2-c2oc(N)nc2[C@@H]1c1cccc(Br)c1 ZINC000105220228 571392069 /nfs/dbraw/zinc/39/20/69/571392069.db2.gz CDIGOEMDZSJTGA-BRVCPTFNSA-N 0 0 587.224 3.214 10 0 KGAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3cccc(Br)c3)n2-c2oc(N)nc2[C@H]1c1cccc(Br)c1 ZINC000105220231 571392090 /nfs/dbraw/zinc/39/20/90/571392090.db2.gz CDIGOEMDZSJTGA-KGZWWPETSA-N 0 0 587.224 3.214 10 0 KGAERN COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000105560081 571407560 /nfs/dbraw/zinc/40/75/60/571407560.db2.gz QWPXBEHQFHACTK-RZKXNLMUSA-N 0 0 565.063 3.117 10 0 KGAERN CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)cc1)c1ccccc1 ZINC000106043948 717147613 /nfs/dbraw/zinc/14/76/13/717147613.db2.gz IAUNDDKJZIEYFB-ZJDRZLMISA-O 0 0 564.655 3.109 10 0 KGAERN C[C@@H]1CN(c2cc(Cl)nc(SCC(=O)N[C@H]3CCCCNC3=O)n2)CCN1C(=O)Nc1cccc(Cl)c1 ZINC000106599731 571413152 /nfs/dbraw/zinc/41/31/52/571413152.db2.gz XDNXSCLGACKOFN-QAPCUYQASA-N 0 0 566.515 3.403 10 0 KGAERN COc1ccc(C(=O)C=c2[nH]c3nnc(CCCCc4nnc5[nH]c(=CC(=O)c6ccc(OC)cc6)c(=O)n45)n3c2=O)cc1 ZINC000108410549 571423655 /nfs/dbraw/zinc/42/36/55/571423655.db2.gz OZHZVIAWVSJIGT-UHFFFAOYSA-N 0 0 594.588 3.451 10 0 KGAERN CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCOCC5)ccc4Cl)sc3c2)CC1 ZINC000117117446 562829711 /nfs/dbraw/zinc/82/97/11/562829711.db2.gz XWFQFKFKWKWIEW-UHFFFAOYSA-N 0 0 621.185 3.159 10 0 KGAERN CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c4ccccc4[nH]c32)cn1 ZINC000138847949 562832210 /nfs/dbraw/zinc/83/22/10/562832210.db2.gz RETOYYSEVCBIRN-JIPXPUAJSA-N 0 0 525.548 3.174 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4cc(C(=O)OC)cc(C(=O)OC)c4)C3)c21 ZINC000150409839 571482301 /nfs/dbraw/zinc/48/23/01/571482301.db2.gz ZTDVAKKBKGSKAA-KRWDZBQOSA-N 0 0 636.521 3.361 10 0 KGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4cc(C(=O)OC)cc(C(=O)OC)c4)C3)c21 ZINC000150409845 571482302 /nfs/dbraw/zinc/48/23/02/571482302.db2.gz ZTDVAKKBKGSKAA-QGZVFWFLSA-N 0 0 636.521 3.361 10 0 KGAERN Cc1cccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N[C@H]4CCCCNC4=O)n3)C[C@@H]2C)c1 ZINC000169678075 571555690 /nfs/dbraw/zinc/55/56/90/571555690.db2.gz DAHOUVTXSBHQCV-HKUYNNGSSA-N 0 0 546.097 3.058 10 0 KGAERN C[C@H]1CN(c2cc(Cl)nc(SCC(=O)N[C@H]3CCCCNC3=O)n2)CCN1C(=O)Nc1cccc(Cl)c1 ZINC000169678756 571555850 /nfs/dbraw/zinc/55/58/50/571555850.db2.gz XDNXSCLGACKOFN-YJBOKZPZSA-N 0 0 566.515 3.403 10 0 KGAERN NC(=O)[C@@H]1CCS[C@H]2C[C@@]3(CCCN3C(=O)Cc3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3)C(=O)N21 ZINC000207889215 571573371 /nfs/dbraw/zinc/57/33/71/571573371.db2.gz HBLHLJXFIPCEMW-PPNCUWOSSA-N 0 0 591.517 3.464 10 0 KGAERN Nc1ccn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)n1 ZINC000223457739 571479480 /nfs/dbraw/zinc/47/94/80/571479480.db2.gz LNTGQFREGXHRAN-GKXKVECMSA-N 0 0 555.543 3.031 10 0 KGAERN CN(Cc1cccc2ccccc21)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N([C@H]2CCS(=O)(=O)C2)C3=O)C1 ZINC000244626824 572199739 /nfs/dbraw/zinc/19/97/39/572199739.db2.gz FTJKBMVXAYBMQW-GOTSBHOMSA-N 0 0 545.661 3.498 10 0 KGAERN CN(Cc1cccc2ccccc21)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N([C@H]2CCS(=O)(=O)C2)C3=O)C1 ZINC000244626825 572199900 /nfs/dbraw/zinc/19/99/00/572199900.db2.gz FTJKBMVXAYBMQW-PKTZIBPZSA-N 0 0 545.661 3.498 10 0 KGAERN CCOC(=O)C1=C(CN2CCN(C(=O)c3cccc(F)c3)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1cccc(F)c1 ZINC000245328312 572234836 /nfs/dbraw/zinc/23/48/36/572234836.db2.gz MXASMPAXSBNXLM-XDHUDOTRSA-N 0 0 512.557 3.325 10 0 KGAERN CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@@H]4N(C)C3)(C(C)C)C(=O)N12 ZINC000252540205 572263087 /nfs/dbraw/zinc/26/30/87/572263087.db2.gz OZVBMTJYIDMWIL-DHGHQGNKSA-N 0 0 654.606 3.193 10 0 KGAERN CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@@H]4N(C)C3)(C(C)C)C(=O)N12 ZINC000252540206 572263082 /nfs/dbraw/zinc/26/30/82/572263082.db2.gz OZVBMTJYIDMWIL-GPJVDFKCSA-N 0 0 654.606 3.193 10 0 in-vitro KGAERN CC(=O)O[C@@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]1(O)COC(=O)CC(C)C ZINC000253388243 291493104 /nfs/dbraw/zinc/49/31/04/291493104.db2.gz DCZPAFXGNAJXHQ-VYBJIGNRSA-N 0 0 526.623 3.293 10 0 KGAERN CC(=O)O[C@@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)C ZINC000253388244 291493118 /nfs/dbraw/zinc/49/31/18/291493118.db2.gz DCZPAFXGNAJXHQ-ZMFAMYDGSA-N 0 0 526.623 3.293 10 0 KGAERN CCOCCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000253481582 562881847 /nfs/dbraw/zinc/88/18/47/562881847.db2.gz GMTAZIDCGCRSHZ-HGQALCJKSA-N 0 0 525.646 3.050 10 0 KGAERN CCOCCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000253481583 562881850 /nfs/dbraw/zinc/88/18/50/562881850.db2.gz GMTAZIDCGCRSHZ-LNRIAWFQSA-N 0 0 525.646 3.050 10 0 KGAERN CCOCCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000253481584 562881848 /nfs/dbraw/zinc/88/18/48/562881848.db2.gz GMTAZIDCGCRSHZ-OEZIKMGYSA-N 0 0 525.646 3.050 10 0 KGAERN CCOCCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000253481585 562881846 /nfs/dbraw/zinc/88/18/46/562881846.db2.gz GMTAZIDCGCRSHZ-YVXTWPRQSA-N 0 0 525.646 3.050 10 0 KGAERN O=C([C@H]1CCCN(c2cccc3c2C(=O)N(C[C@@H]2COc4ccccc4O2)C3=O)C1)N(CCO)Cc1ccccc1 ZINC000299755167 572134215 /nfs/dbraw/zinc/13/42/15/572134215.db2.gz AXWCVEQLXKJLRY-BJKOFHAPSA-N 0 0 555.631 3.360 10 0 KGAERN O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(C[C@@H]2COc4ccccc4O2)C3=O)C1)N(CCO)Cc1ccccc1 ZINC000299755170 572134291 /nfs/dbraw/zinc/13/42/91/572134291.db2.gz AXWCVEQLXKJLRY-DNQXCXABSA-N 0 0 555.631 3.360 10 0 KGAERN O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(C[C@H]2COc4ccccc4O2)C3=O)C1)N(CCO)Cc1ccccc1 ZINC000299755173 572134031 /nfs/dbraw/zinc/13/40/31/572134031.db2.gz AXWCVEQLXKJLRY-RPWUZVMVSA-N 0 0 555.631 3.360 10 0 KGAERN O=C([C@H]1CCCN(c2cccc3c2C(=O)N(C[C@H]2COc4ccccc4O2)C3=O)C1)N(CCO)Cc1ccccc1 ZINC000299755176 572134193 /nfs/dbraw/zinc/13/41/93/572134193.db2.gz AXWCVEQLXKJLRY-ZEQRLZLVSA-N 0 0 555.631 3.360 10 0 KGAERN