smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2nc(-c3ccc(/N=C/c4cccc(Cl)c4Cl)cc3)sc2c1 ZINC000003001401 209405126 /nfs/dbraw/zinc/40/51/26/209405126.db2.gz HINVVYAMBJJIRY-WYMPLXKRSA-N 0 0 397.330 7.329 10 30 GKEERN COc1ccc(/C=N/c2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1OC ZINC000001233789 212232923 /nfs/dbraw/zinc/23/29/23/212232923.db2.gz AAOQDMWEDISTGV-ZVHZXABRSA-N 0 0 388.492 6.040 10 30 GKEERN CCOc1ccc(/C=C2\CC(CC)C/C(=C/c3ccc(OCC)cc3)C2=O)cc1 ZINC000003095106 212063808 /nfs/dbraw/zinc/06/38/08/212063808.db2.gz DBKQCMQFPJSIHK-VAZBSYMYSA-N 0 0 390.523 6.340 10 30 GKEERN CC(C)(C)Sc1ccccc1/C=C/C(=O)c1ccc(Br)cc1 ZINC000005187221 204118025 /nfs/dbraw/zinc/11/80/25/204118025.db2.gz NFSDCSHQVOTHSS-JLHYYAGUSA-N 0 0 375.331 6.236 10 30 GKEERN COc1cc(Br)c(C(=O)/C=C/c2ccc(Cl)cc2)cc1OC ZINC000005320454 204125594 /nfs/dbraw/zinc/12/55/94/204125594.db2.gz XKPUGWJJSFJDQU-VMPITWQZSA-N 0 0 381.653 5.016 10 30 GKEERN CCn1c2ccccc2c2cc(/C=N\NC(=S)Nc3ccc(C)cc3)ccc21 ZINC000035002809 204983400 /nfs/dbraw/zinc/98/34/00/204983400.db2.gz VDKROYBSNMWNTD-IWIPYMOSSA-N 0 0 386.524 5.443 10 30 GKEERN CCCCCCCCCCCCCCCCCC(=O)NC[C@H](CO)OCC ZINC000043598992 205083618 /nfs/dbraw/zinc/08/36/18/205083618.db2.gz UZOGBUJSEMMYGN-JOCHJYFZSA-N 0 0 385.633 5.762 10 30 GKEERN CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H]1CO1 ZINC000077293181 205356491 /nfs/dbraw/zinc/35/64/91/205356491.db2.gz WCAMNUSLHFXIBO-PJEZTNATSA-N 0 0 384.560 6.406 10 30 in-vitro GKEERN C=CCOc1ccccc1/C=C1/C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000083253232 206297575 /nfs/dbraw/zinc/29/75/75/206297575.db2.gz XAVJYKWIOSCLKM-RELWKKBWSA-N 0 0 380.447 5.086 10 30 GKEERN O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc2ccc3ccccc3c2c1 ZINC000004280539 220700471 /nfs/dbraw/zinc/70/04/71/220700471.db2.gz KVODDEFJNWSKPM-ZRDIBKRKSA-N 0 0 377.270 7.196 10 30 GKEERN Cc1ccc(C(C)N=Nc2nc(-c3ccc(Br)cc3)cs2)cc1 ZINC000033872833 518453136 /nfs/dbraw/zinc/45/31/36/518453136.db2.gz VBTOZSMIUOBMSV-BKUYFWCQSA-N 0 0 386.318 5.717 10 30 GKEERN C=C1CC[C@H]2[C@@H](C1)c1c(OC)cc(C(C)(C)CCCCCC)cc1OC2(C)C ZINC000083433939 518664784 /nfs/dbraw/zinc/66/47/84/518664784.db2.gz BJIIKHXAZBTGLF-RTWAWAEBSA-N 0 0 384.604 7.554 10 30 GKEERN C=CCOc1ccc(/C=C(/C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)cc1 ZINC000033417247 519010798 /nfs/dbraw/zinc/01/07/98/519010798.db2.gz UVASKESEGAJDKK-XLNRJJMWSA-N 0 0 395.458 6.125 10 30 GKEERN C=CCOc1cccc2c1cc(C(=O)N[C@H](C)CC)n2Cc1cc(F)ccc1F ZINC000035927872 519063496 /nfs/dbraw/zinc/06/34/96/519063496.db2.gz RRBBKUKACXUVGL-OAHLLOKOSA-N 0 0 398.453 5.061 10 30 GKEERN C=CCn1c(-c2ccc(C(C)(C)C)cc2)cs/c1=N/c1cccc2ccccc21 ZINC000026441381 519148464 /nfs/dbraw/zinc/14/84/64/519148464.db2.gz MNJKHHFUVZHGFY-IMVLJIQESA-N 0 0 398.575 7.086 10 30 GKEERN C=C[C@H]([C@H](/C=C\c1ccccc1)Nc1ccccc1)[S@@](=O)c1ccc(C)cc1 ZINC000100361502 519300034 /nfs/dbraw/zinc/30/00/34/519300034.db2.gz ZYWIRDGRADOIPY-OXWUUNADSA-N 0 0 387.548 5.851 10 30 GKEERN CCCCC(=O)C1=C(Nc2ccc(OC)cc2)C[C@H](c2ccccc2)CC1=O ZINC000004406333 519905609 /nfs/dbraw/zinc/90/56/09/519905609.db2.gz HYYJHGUFUWMDAW-SFHVURJKSA-N 0 0 377.484 5.267 10 30 GKEERN CCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C ZINC000100043208 519966937 /nfs/dbraw/zinc/96/69/37/519966937.db2.gz VJJJFYBJSXJBPB-XRKIENNPSA-N 0 0 398.587 6.521 10 30 GKEERN CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1COC(C)(C)O1 ZINC000072400249 519969189 /nfs/dbraw/zinc/96/91/89/519969189.db2.gz LEEQPXMGHNSQNP-LEQVUBRHSA-N 0 0 396.612 6.719 10 30 in-vitro GKEERN CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1 ZINC000072399968 519971201 /nfs/dbraw/zinc/97/12/01/519971201.db2.gz LEEQPXMGHNSQNP-SSSWZJSRSA-N 0 0 396.612 6.719 10 30 in-vitro GKEERN CCCCCCCCC/C(=N/O)c1ccc(OCCCCCCCC)cc1O ZINC000100166365 519976326 /nfs/dbraw/zinc/97/63/26/519976326.db2.gz UKRASVYZKQFYMZ-BZZOAKBMSA-N 0 0 391.596 7.451 10 30 GKEERN CCCCCCCCCCCCCCCCOc1nc2ccccc2c(=O)o1 ZINC000100042329 520001211 /nfs/dbraw/zinc/00/12/11/520001211.db2.gz OMRFASBQLKSKAQ-UHFFFAOYSA-N 0 0 387.564 7.048 10 30 GKEERN CCCCCCCCCCCCN(c1ccc(OC)cc1)c1ccc(OC)cc1 ZINC000100450347 520008241 /nfs/dbraw/zinc/00/82/41/520008241.db2.gz RXEOECMWEHEXGV-UHFFFAOYSA-N 0 0 397.603 7.763 10 30 GKEERN CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(O)cc2)cc1 ZINC000100093140 520011352 /nfs/dbraw/zinc/01/13/52/520011352.db2.gz IGNDWTCDOMXOCB-UHFFFAOYSA-N 0 0 398.543 6.911 10 30 GKEERN CCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000100405489 520033537 /nfs/dbraw/zinc/03/35/37/520033537.db2.gz NUODWNMBRATLJW-JOCHJYFZSA-N 0 0 391.511 5.625 10 30 GKEERN CCCCCCCCOc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1 ZINC000059080196 520040664 /nfs/dbraw/zinc/04/06/64/520040664.db2.gz LXVACABFNGVECP-UHFFFAOYSA-N 0 0 376.500 6.256 10 30 GKEERN CCCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@@H](C)CC)cc2)cc1 ZINC000100313589 520042888 /nfs/dbraw/zinc/04/28/88/520042888.db2.gz XSEXHHROOVDZBQ-NRFANRHFSA-N 0 0 396.571 7.234 10 30 GKEERN CCCCCCCCc1ccccc1N(CCCCCCCC)c1ccccc1 ZINC000100057429 520049978 /nfs/dbraw/zinc/04/99/78/520049978.db2.gz MODKBHIIYFYUKG-UHFFFAOYSA-N 0 0 393.659 9.088 10 30 GKEERN CC/N=C1/S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1CC ZINC000038203490 520207288 /nfs/dbraw/zinc/20/72/88/520207288.db2.gz UDOREUNXLSZNTF-WRKLRJIISA-N 0 0 389.524 5.002 10 30 GKEERN CC1CCN(S(=O)(=O)c2ccc(/N=C\c3cccc4ccccc34)cc2)CC1 ZINC000005791838 521029884 /nfs/dbraw/zinc/02/98/84/521029884.db2.gz JATQMLFENGMDBW-ULJHMMPZSA-N 0 0 392.524 5.011 10 30 GKEERN CCN(Cc1ccccc1)c1ccc(C=[NH+][N-]c2ccc(C)c(Cl)c2)cc1 ZINC000005609593 521374549 /nfs/dbraw/zinc/37/45/49/521374549.db2.gz XVPFIZRCBBFIHA-PCLIKHOPSA-N 0 0 377.919 6.121 10 30 GKEERN COc1ccc(/C=C\C(=O)c2ccc(O)cc2)cc1COc1ccc(F)cc1 ZINC000033414274 523436229 /nfs/dbraw/zinc/43/62/29/523436229.db2.gz RNJCYYCHKKMZQP-OIXVIMQBSA-N 0 0 378.399 5.015 10 30 GKEERN COc1ccccc1CN=Nc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1 ZINC000004587862 524326628 /nfs/dbraw/zinc/32/66/28/524326628.db2.gz RTZDIONHQQNAEJ-WGOQTCKBSA-N 0 0 398.441 5.404 10 30 GKEERN Cc1cc(C)cc(NC=C2Nc3ccc(Br)c(Cl)c3C2=O)c1 ZINC000100469281 524409284 /nfs/dbraw/zinc/40/92/84/524409284.db2.gz OYOUSCGENAZNAZ-ZSOIEALJSA-N 0 0 377.669 5.281 10 30 GKEERN Cc1cccc(Cl)c1COc1ccc(C=NN=c2[nH]c3ccccc3s2)o1 ZINC000020291615 524479540 /nfs/dbraw/zinc/47/95/40/524479540.db2.gz BXZAMKPGELVXMN-SSDVNMTOSA-N 0 0 397.887 5.876 10 30 GKEERN COc1cccc(/C=N\c2cccc3c(/N=C\c4cccc(OC)c4)cccc23)c1 ZINC000100226178 525778430 /nfs/dbraw/zinc/77/84/30/525778430.db2.gz VDZPHKUYRQSFJM-HJTNQMAYSA-N 0 0 394.474 6.358 10 30 GKEERN Cc1ccsc1/C=N/c1sc2c(c1C(=O)NC1CCCCC1)CCCC2 ZINC000103687438 525817209 /nfs/dbraw/zinc/81/72/09/525817209.db2.gz JJYQYCVZTMFVCR-LPYMAVHISA-N 0 0 386.586 5.810 10 30 GKEERN CSc1nc(Cl)c(C=NNc2ccc(Cl)cc2Cl)c(Cl)n1 ZINC000033381075 526212639 /nfs/dbraw/zinc/21/26/39/526212639.db2.gz VZYSLEJHGLODIK-ZWSORDCHSA-N 0 0 382.103 5.258 10 30 GKEERN O=C1/C(=C\c2ccc(Cl)cc2)S/C(=N/c2ccccc2)N1C1CCCCC1 ZINC000013303750 526946360 /nfs/dbraw/zinc/94/63/60/526946360.db2.gz NQJNDERQZNNGKK-WJGQKVTCSA-N 0 0 396.943 6.277 10 30 GKEERN Clc1ccc(Cl)c(/N=C2/c3ccccc3[C@H]3Nc4ccccc4N[C@@H]23)c1 ZINC000054363759 526953214 /nfs/dbraw/zinc/95/32/14/526953214.db2.gz PJNUWRBQJWWZNI-MQZYVIBVSA-N 0 0 380.278 6.075 10 30 GKEERN Clc1ccccc1CSc1nncn1/N=C\c1c(Cl)cccc1Cl ZINC000033346364 526990261 /nfs/dbraw/zinc/99/02/61/526990261.db2.gz WINZKNIAUDTSFT-WNFQYIGGSA-N 0 0 397.718 5.413 10 30 GKEERN O=S(=O)(c1ccc(/N=C\c2cccc3ccccc23)cc1)N1CCCCCC1 ZINC000005777298 527269679 /nfs/dbraw/zinc/26/96/79/527269679.db2.gz CTERWLUYDTYKRU-MOHJPFBDSA-N 0 0 392.524 5.155 10 30 GKEERN O=[N+]([O-])c1cccc(NN=C(N=Nc2ccccc2)c2cccc([N+](=O)[O-])c2)c1 ZINC000020508909 527391939 /nfs/dbraw/zinc/39/19/39/527391939.db2.gz CXBCOIWYUPVQQT-UATKBZSTSA-N 0 0 390.359 5.061 10 30 GKEERN O=C(/C=C/c1ccccc1)Oc1ccc(C(=O)/C=C\c2cccc(Cl)c2)cc1 ZINC000033547351 527633786 /nfs/dbraw/zinc/63/37/86/527633786.db2.gz IKRDGGIYNRHLAI-CKOAPEAFSA-N 0 0 388.850 5.855 10 30 GKEERN O=C(/C=C\Sc1c(Cl)c(Cl)nc(Cl)c1Cl)c1ccc(F)cc1 ZINC000033376616 527652781 /nfs/dbraw/zinc/65/27/81/527652781.db2.gz KNMJBZZTSLGPNW-WAYWQWQTSA-N 0 0 397.085 6.323 10 30 GKEERN O=C(/C=C\c1cccc(Cl)c1)c1ccc(OC(=O)c2ccccc2F)cc1 ZINC000033659955 527656735 /nfs/dbraw/zinc/65/67/35/527656735.db2.gz CLLQEIKPJKNIFV-JYRVWZFOSA-N 0 0 380.802 5.594 10 30 GKEERN FC(F)(F)Sc1cc(Br)ncc1C(F)(F)C(F)(F)F ZINC000097950032 527676520 /nfs/dbraw/zinc/67/65/20/527676520.db2.gz UYRKXAXBQTXQRR-UHFFFAOYSA-N 0 0 376.066 5.110 10 30 GKEERN FC(F)(F)c1c(Cl)c(C(F)(F)F)c(Cl)c(C(F)(F)F)c1Cl ZINC000097949842 527679473 /nfs/dbraw/zinc/67/94/73/527679473.db2.gz ZKLBYVLEBIWSAL-UHFFFAOYSA-N 0 0 385.440 6.703 10 30 GKEERN Cc1nn(C)cc1C(=O)/C=C/c1ccc(COc2ccc(Cl)c(Cl)c2)o1 ZINC000033523234 527689025 /nfs/dbraw/zinc/68/90/25/527689025.db2.gz WPWLOTSZPXIEQX-SOFGYWHQSA-N 0 0 391.254 5.103 10 30 GKEERN CCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccco1 ZINC000100348224 528123796 /nfs/dbraw/zinc/12/37/96/528123796.db2.gz UEJMGWNRKNPEME-GFMRDNFCSA-N 0 0 393.641 6.559 10 30 GKEERN C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C ZINC000004096448 560194063 /nfs/dbraw/zinc/19/40/63/560194063.db2.gz SLQKYSPHBZMASJ-QKPORZECSA-N 0 0 398.675 7.699 10 30 in-vitro,metabolite GKEERN CCC(C)(C)[C@@H]1CCc2sc3ncnc(N=NC(C)c4ccncc4)c3c2C1 ZINC000006462297 570480671 /nfs/dbraw/zinc/48/06/71/570480671.db2.gz SFIVXSRGPVBGOK-JAYSCUBMSA-N 0 0 393.560 5.464 10 30 GKEERN CCC(C)N=Nc1nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2s1 ZINC000078397620 570906558 /nfs/dbraw/zinc/90/65/58/570906558.db2.gz SBMQKBZTVKBVOI-AFUMVMLFSA-N 0 0 394.544 6.044 10 30 GKEERN CCc1ccc(C(=O)Nc2c(C)cc3nc(N=NC(C)CC)sc3c2C)cc1 ZINC000078397706 570906747 /nfs/dbraw/zinc/90/67/47/570906747.db2.gz WOZDFKNLAOHYDV-AFUMVMLFSA-N 0 0 394.544 5.926 10 30 GKEERN CCCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000103004387 571048674 /nfs/dbraw/zinc/04/86/74/571048674.db2.gz HITMISAYDYAKTA-UHFFFAOYSA-O 0 0 394.557 5.917 10 30 GKEERN CN(C)c1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000015774294 210170123 /nfs/dbraw/zinc/17/01/23/210170123.db2.gz SAWUGAKYRLBMPF-AIQBXGKYSA-N 0 0 399.519 5.561 10 30 GKEERN CCCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000001925944 212260360 /nfs/dbraw/zinc/26/03/60/212260360.db2.gz MSTBQABEFUSEOG-JLHYYAGUSA-N 0 0 380.513 5.329 10 30 GKEERN CSc1cc(-c2ccc(Cl)cc2)c2sc(-c3ccccc3)nc2c1C#N ZINC000035065633 212159406 /nfs/dbraw/zinc/15/94/06/212159406.db2.gz IPTOOAOOKUDASB-UHFFFAOYSA-N 0 0 392.936 6.877 10 30 GKEERN C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@H]12 ZINC000014768400 212100359 /nfs/dbraw/zinc/10/03/59/212100359.db2.gz QYSXJUFSXHHAJI-FTZBVJQGSA-N 0 0 384.648 7.619 10 30 GKEERN COc1ccc(Nc2ccc(/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1 ZINC000004869140 204085047 /nfs/dbraw/zinc/08/50/47/204085047.db2.gz YZZXKWCMOZHILE-LPYMAVHISA-N 0 0 381.819 5.751 10 30 GKEERN Cc1ccc(-c2c(C#N)cnc3c(/N=N/c4ccccc4Cl)c(N)nn32)cc1 ZINC000097411221 211970428 /nfs/dbraw/zinc/97/04/28/211970428.db2.gz LPCOESHABCJBQS-OCEACIFDSA-N 0 0 387.834 5.227 10 30 GKEERN C=C[C@](C)(CC[C@H]1C(=C)C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]12C)OC(C)=O ZINC000006761532 209143603 /nfs/dbraw/zinc/14/36/03/209143603.db2.gz CFEOXVWJRPHLSF-QRADPCAZSA-N 0 0 390.564 5.615 10 30 GKEERN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(OC)c(Cl)cc2OC)c1 ZINC000005377718 209139300 /nfs/dbraw/zinc/13/93/00/209139300.db2.gz GUQNXHSSGISMCK-UHFFFAOYSA-N 0 0 388.895 5.447 10 30 GKEERN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 ZINC000095576293 209123718 /nfs/dbraw/zinc/12/37/18/209123718.db2.gz NTLVMPJCDHOJPI-UHFFFAOYSA-N 0 0 396.840 6.449 10 30 GKEERN N#Cc1ccc(NC(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)n2)cc1 ZINC000211683258 205926406 /nfs/dbraw/zinc/92/64/06/205926406.db2.gz ZEXAXESJQHSMBK-UHFFFAOYSA-N 0 0 383.329 5.017 10 30 GKEERN C=C[C@](C)(CC[C@@H]1C(=C)C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]12C)OC(C)=O ZINC000255966593 206284685 /nfs/dbraw/zinc/28/46/85/206284685.db2.gz CFEOXVWJRPHLSF-NJHHKMHKSA-N 0 0 390.564 5.615 10 30 GKEERN N#Cc1c(N)nc(-c2ccc(Cl)cc2)cc1-c1ccc(Br)cc1 ZINC000033498148 206303542 /nfs/dbraw/zinc/30/35/42/206303542.db2.gz RJELELHUDPFPHV-UHFFFAOYSA-N 0 0 384.664 5.285 10 30 GKEERN Cc1cc(-c2ccc(/C=C3/Sc4ccccc4C3=O)o2)cc([N+](=O)[O-])c1C ZINC000001201481 206366381 /nfs/dbraw/zinc/36/63/81/206366381.db2.gz NWANHRPLGUIAJY-RGVLZGJSSA-N 0 0 377.421 5.801 10 30 GKEERN Cc1c(C(=O)Nc2cc(C)ccc2C)oc2c1C(=NNc1ccccc1)CCC2 ZINC000040824169 210794433 /nfs/dbraw/zinc/79/44/33/210794433.db2.gz PADBJNVNQSMEOX-ZXVVBBHZSA-N 0 0 387.483 5.610 10 30 GKEERN CCCCCCSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N ZINC000020582557 207205111 /nfs/dbraw/zinc/20/51/11/207205111.db2.gz UNMOKALFRWEILO-UHFFFAOYSA-N 0 0 386.564 7.268 10 30 GKEERN COC(=O)c1c(/N=C\c2c3ccccc3cc3ccccc32)sc2c1CCCC2 ZINC000005914837 220907207 /nfs/dbraw/zinc/90/72/07/220907207.db2.gz GQJGTSYEZAULAA-YSMPRRRNSA-N 0 0 399.515 6.471 10 30 GKEERN CC[C@@H]1CS/C(=N/c2cccc(OC)c2)N1Cc1ccc(Cl)cc1Cl ZINC000007699099 221007177 /nfs/dbraw/zinc/00/71/77/221007177.db2.gz NTKJMGYXVPIHBW-UFIXSJTLSA-N 0 0 395.355 6.017 10 30 GKEERN COc1cc(C=NNc2ccc(Cl)cc2)ccc1OC(=O)c1cccs1 ZINC000004919514 533482654 /nfs/dbraw/zinc/48/26/54/533482654.db2.gz SFMHSRHBTCVCSJ-CIAFOILYSA-N 0 0 386.860 5.075 10 30 GKEERN Brc1ccc(-c2csc(N=NCc3c[nH]c4ccccc34)n2)cc1 ZINC000003961010 518207720 /nfs/dbraw/zinc/20/77/20/518207720.db2.gz NQPOYLYLUNYCKK-UFFVCSGVSA-N 0 0 397.301 5.500 10 30 GKEERN C(=N/Nc1cccc2cccnc21)\N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 ZINC000020509956 518376035 /nfs/dbraw/zinc/37/60/35/518376035.db2.gz UMAQJDULLRJRFP-BYEYKRMRSA-N 0 0 391.478 5.441 10 30 GKEERN C(=N\c1ccc(/N=N/c2ccccc2)cc1)\c1ccc(OCc2ccccc2)cc1 ZINC000100206865 518380351 /nfs/dbraw/zinc/38/03/51/518380351.db2.gz UDWNSDBXXCTHBR-JUJSJQELSA-N 0 0 391.474 7.432 10 30 GKEERN CC(C#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000098178409 518498195 /nfs/dbraw/zinc/49/81/95/518498195.db2.gz HDJRSRHDONLMCI-UHFFFAOYSA-N 0 0 388.510 5.932 10 30 GKEERN CC(C)(C)[S@@](=O)/N=C1\CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 ZINC000035951010 518984144 /nfs/dbraw/zinc/98/41/44/518984144.db2.gz QCZNDNJKGBTUIR-BMUHLSHBSA-N 0 0 394.367 6.170 10 30 in-vitro GKEERN C=C[C@@H]([C@H](/C=C\c1ccccc1)Nc1ccccc1)[S@@](=O)c1ccc(C)cc1 ZINC000100361512 519296240 /nfs/dbraw/zinc/29/62/40/519296240.db2.gz ZYWIRDGRADOIPY-PMFZGTMISA-N 0 0 387.548 5.851 10 30 GKEERN CC(=CN=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Cc1ccc(C(C)C)cc1 ZINC000027528137 519348287 /nfs/dbraw/zinc/34/82/87/519348287.db2.gz KJFRDIFJGSYXFW-YPLSKRDJSA-N 0 0 391.393 6.238 10 30 GKEERN CCCCCC(/C=N/N=C/C(=C\c1ccco1)CCCCC)=C/c1ccco1 ZINC000005645599 519921065 /nfs/dbraw/zinc/92/10/65/519921065.db2.gz PQWFCXHFSZVONA-BTIXASGQSA-N 0 0 380.532 7.557 10 30 GKEERN CCCCCCCC(=O)Oc1ccc(C(=O)/C=C\c2cccc(Cl)c2)cc1 ZINC000100165700 519965873 /nfs/dbraw/zinc/96/58/73/519965873.db2.gz DMMLGUPEEQVFOE-WJDWOHSUSA-N 0 0 384.903 6.502 10 30 GKEERN CCCCCCCC/C=C/CCCCCCCC(=O)c1nc2cccnc2o1 ZINC000103691993 519969298 /nfs/dbraw/zinc/96/92/98/519969298.db2.gz ZWVJENCSDSZVOS-MDZDMXLPSA-N 0 0 384.564 7.443 10 30 GKEERN CCCCCCCCC/C(=N/O)c1cc(CCCCCC)c(OC)cc1O ZINC000100166346 519976273 /nfs/dbraw/zinc/97/62/73/519976273.db2.gz VXAYTTFWOYSUFE-FLFQWRMESA-N 0 0 377.569 6.843 10 30 GKEERN CCCCCCCCCCCC(=O)N[C@H](CSC)[C@@H](O)CCCCCC ZINC000103653578 519982138 /nfs/dbraw/zinc/98/21/38/519982138.db2.gz FWXRYYWKKSLFEH-RTWAWAEBSA-N 0 0 387.674 6.086 10 30 GKEERN CCCCCCCCCCCCCCCCCC(=O)OCc1cncc(F)c1 ZINC000095740427 519993433 /nfs/dbraw/zinc/99/34/33/519993433.db2.gz NDJPLQIPBRPDNK-UHFFFAOYSA-N 0 0 393.587 7.525 10 30 GKEERN CCCCCCCCCCCCCc1nc(NC(N)=O)nc(-c2ccccc2)n1 ZINC000103600269 520007525 /nfs/dbraw/zinc/00/75/25/520007525.db2.gz GENLRBWXSQKSKB-UHFFFAOYSA-N 0 0 397.567 5.883 10 30 GKEERN CCCCCCCCCCCCOc1cccc(OC(=O)c2ccccc2)c1 ZINC000101005625 520011119 /nfs/dbraw/zinc/01/11/19/520011119.db2.gz PGRBIUOUAQNPKP-UHFFFAOYSA-N 0 0 382.544 7.206 10 30 GKEERN CCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(N)cc2)cc1 ZINC000101005719 520012039 /nfs/dbraw/zinc/01/20/39/520012039.db2.gz WGQSNMZJRHCFNN-UHFFFAOYSA-N 0 0 397.559 6.788 10 30 GKEERN CCCCCCCCCCCC[C@@H](Oc1ccc(NC(C)=O)cc1)C(=O)OC ZINC000100303442 520012896 /nfs/dbraw/zinc/01/28/96/520012896.db2.gz CDRWELMQOGDRDI-JOCHJYFZSA-N 0 0 391.552 5.876 10 30 GKEERN CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C=O)cc2)cc1 ZINC000090160412 520022331 /nfs/dbraw/zinc/02/23/31/520022331.db2.gz WHJLOVBONWNLRI-UHFFFAOYSA-N 0 0 382.500 6.238 10 30 GKEERN CCCCCCCCCOc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1 ZINC000100394822 520029696 /nfs/dbraw/zinc/02/96/96/520029696.db2.gz LSGPAEJAYMWPQX-UHFFFAOYSA-N 0 0 390.527 6.646 10 30 GKEERN CCCCCCCCn1nc2c(n1)c(Br)ccc2Br ZINC000097972217 520051516 /nfs/dbraw/zinc/05/15/16/520051516.db2.gz RCNIUQLWVBBJPN-UHFFFAOYSA-N 0 0 389.135 5.317 10 30 GKEERN CCCCN1C=C(C(C)(C)C)S/C1=C\C(=O)c1cc(Cl)ccc1OC ZINC000068120040 520567354 /nfs/dbraw/zinc/56/73/54/520567354.db2.gz WBJBVAKCQFTCER-UNOMPAQXSA-N 0 0 379.953 6.109 10 30 GKEERN CCN(CC)c1ccc(C=[NH+][N-]c2c(Cl)cc(Cl)cc2Cl)c(O)c1 ZINC000005794862 520881701 /nfs/dbraw/zinc/88/17/01/520881701.db2.gz XXHNALLWJAHILA-UFFVCSGVSA-N 0 0 386.710 5.645 10 30 GKEERN CCN(CC)c1ccc(CN=Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000031904259 520885896 /nfs/dbraw/zinc/88/58/96/520885896.db2.gz ZKOIYNGHGWITNY-XKZIYDEJSA-N 0 0 384.936 5.756 10 30 GKEERN COc1cc(C=NNc2nc3ccccc3s2)ccc1OCc1ccccc1 ZINC000033924212 522008500 /nfs/dbraw/zinc/00/85/00/522008500.db2.gz YJKCURVEYNVXQN-UCQKPKSFSA-N 0 0 389.480 5.330 10 30 GKEERN COc1cc(/C=N\c2ccc(/N=N\c3ccccc3)cc2)cc(OC)c1OC ZINC000100489092 522009443 /nfs/dbraw/zinc/00/94/43/522009443.db2.gz CDSDLIBGZVXUJN-VWTBIULUSA-N 0 0 375.428 5.878 10 30 GKEERN CCn1ncc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c1C ZINC000118925195 523688502 /nfs/dbraw/zinc/68/85/02/523688502.db2.gz HLNMGFKCMXUKSU-KSKASLARSA-N 0 0 394.603 6.207 10 30 GKEERN Cc1c(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C ZINC000118928084 525520142 /nfs/dbraw/zinc/52/01/42/525520142.db2.gz FHBPPNPYHCJYHP-CCNZDMEYSA-N 0 0 380.576 5.724 10 30 GKEERN Cc1cc(C(=O)/C=C/c2ccc(COc3ccc(Cl)c(Cl)c3)o2)n(C)n1 ZINC000033523205 526197343 /nfs/dbraw/zinc/19/73/43/526197343.db2.gz YEMJJADWQSXEDW-SOFGYWHQSA-N 0 0 391.254 5.103 10 30 GKEERN Oc1ccc(Br)cc1/C=N\c1ccc(Br)c(Cl)c1 ZINC000100489774 526340779 /nfs/dbraw/zinc/34/07/79/526340779.db2.gz LZVHJNWNDFOTPD-IDUWFGFVSA-N 0 0 389.474 5.321 10 30 GKEERN Clc1cccc(Cl)c1/C=N/c1ccc(I)cc1 ZINC000100031120 526977691 /nfs/dbraw/zinc/97/76/91/526977691.db2.gz SIZMABZZKORERG-CAOOACKPSA-N 0 0 376.024 5.349 10 30 GKEERN O=C(C=CNc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000102965129 527652493 /nfs/dbraw/zinc/65/24/93/527652493.db2.gz ANGKPFDFPMQNDY-KTKRTIGZSA-N 0 0 381.067 5.020 10 30 GKEERN O=C(/C=C\c1ccc(Br)cc1)c1ccc(Oc2ccccc2)cc1 ZINC000097442441 527654280 /nfs/dbraw/zinc/65/42/80/527654280.db2.gz COIZJVURERMPLY-NVNXTCNLSA-N 0 0 379.253 6.138 10 30 GKEERN O=C(/C=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)c1ccc(Cl)cc1 ZINC000033892429 527654344 /nfs/dbraw/zinc/65/43/44/527654344.db2.gz RPBMQQPBXRXGPF-TWGQIWQCSA-N 0 0 377.654 6.803 10 30 GKEERN O=C(/C=C\c1ccc(C2CCCCC2)cc1)c1ccccc1OCc1ccccc1 ZINC000033376649 527654872 /nfs/dbraw/zinc/65/48/72/527654872.db2.gz SGDZFXQJVTWGTJ-JZJYNLBNSA-N 0 0 396.530 7.209 10 30 GKEERN O=C(/C=C\c1ccc2c(c1)OCCCO2)c1ccccc1OCc1ccccc1 ZINC000033376667 527655969 /nfs/dbraw/zinc/65/59/69/527655969.db2.gz HHGJLRQHFMPWJB-QBFSEMIESA-N 0 0 386.447 5.323 10 30 GKEERN FC(F)(F)C(F)(F)c1cc(Br)cnc1C(F)(F)C(F)(F)F ZINC000097949899 527662912 /nfs/dbraw/zinc/66/29/12/527662912.db2.gz IHWQZXKXUVEDQF-UHFFFAOYSA-N 0 0 394.006 5.152 10 30 GKEERN Cc1nn(C)cc1C(=O)/C=C/c1ccc(COc2c(Cl)cccc2Cl)o1 ZINC000033523243 527688773 /nfs/dbraw/zinc/68/87/73/527688773.db2.gz COQRBHXZKCEAKO-CMDGGOBGSA-N 0 0 391.254 5.103 10 30 GKEERN Cc1nn(C)cc1C(=O)/C=C/c1ccc(COc2cc(Cl)ccc2Cl)o1 ZINC000033523209 527688839 /nfs/dbraw/zinc/68/88/39/527688839.db2.gz PPYAEABDNRVUBV-SOFGYWHQSA-N 0 0 391.254 5.103 10 30 GKEERN CCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccco1 ZINC000100348228 528123377 /nfs/dbraw/zinc/12/33/77/528123377.db2.gz UEJMGWNRKNPEME-HIXSDJFHSA-N 0 0 393.641 6.559 10 30 GKEERN C=C1CC[C@@H]2[C@@H](C1)c1c(OC)cc(C(C)(C)CCCCCC)cc1OC2(C)C ZINC000013675379 560220140 /nfs/dbraw/zinc/22/01/40/560220140.db2.gz BJIIKHXAZBTGLF-NHCUHLMSSA-N 0 0 384.604 7.554 10 30 in-vitro GKEERN CC(=C/N=C1/N=C(Nc2ccc(Cl)cc2Cl)S1)NCc1ccccc1 ZINC000020157329 570245260 /nfs/dbraw/zinc/24/52/60/570245260.db2.gz UQHWSWZDOOXMFV-ZRDIBKRKSA-N 0 0 391.327 5.515 10 30 GKEERN CCCCCCCC[NH2+]Cc1cc(Br)cc(OC)c1OCCC ZINC000104469167 570302683 /nfs/dbraw/zinc/30/26/83/570302683.db2.gz YMTGSSKSBQILSG-UHFFFAOYSA-N 0 0 386.374 5.697 10 30 GKEERN CC(C)(C)c1cc(NC=C2C(=O)c3ccccc3C2=O)c(O)c(C(C)(C)C)c1 ZINC000100604838 570411161 /nfs/dbraw/zinc/41/11/61/570411161.db2.gz PTXQAQAJRYSGGD-UHFFFAOYSA-N 0 0 377.484 5.362 10 30 GKEERN COc1cc(OC)c(OC)cc1C=NNc1c(Cl)cc(Cl)cc1Cl ZINC000005915427 570461542 /nfs/dbraw/zinc/46/15/42/570461542.db2.gz KLPRUKMEXRYALH-DNTJNYDQSA-N 0 0 389.666 5.119 10 30 GKEERN C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]12 ZINC000584566797 570939809 /nfs/dbraw/zinc/93/98/09/570939809.db2.gz DIPPFEXMRDPFBK-PYDMGBLJSA-N 0 0 398.675 7.865 10 30 GKEERN C=CCc1ccc(O)c(-c2cc(CC=C)cc(-c3cc(CC=C)ccc3O)c2O)c1 ZINC000015148440 291144091 /nfs/dbraw/zinc/14/40/91/291144091.db2.gz PLBCEMUNKQWXGZ-UHFFFAOYSA-N 0 0 398.502 6.323 10 30 biogenic GKEERN CCOc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1OCC ZINC000005316930 209587206 /nfs/dbraw/zinc/58/72/06/209587206.db2.gz SKAOXXBMZYUAAA-YRNVUSSQSA-N 0 0 375.262 5.143 10 30 GKEERN Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000001959878 209342991 /nfs/dbraw/zinc/34/29/91/209342991.db2.gz VUTAXFBWJIJEID-AAEUAGOBSA-N 0 0 388.920 5.112 10 30 GKEERN Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c(C(C)(C)C)c1 ZINC000001932444 209342649 /nfs/dbraw/zinc/34/26/49/209342649.db2.gz HVPRAMPPGFTOSQ-UHFFFAOYSA-N 0 0 382.529 5.122 10 30 GKEERN O=[N+]([O-])c1ccc(/C=N/c2ccc(-c3cnc(-c4ccccc4)nc3)cc2)cc1 ZINC000001228572 212230984 /nfs/dbraw/zinc/23/09/84/212230984.db2.gz JKZOOQYIYHALOU-ZVHZXABRSA-N 0 0 380.407 5.469 10 30 GKEERN CCCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1 ZINC000034112229 212160229 /nfs/dbraw/zinc/16/02/29/212160229.db2.gz KVKDTXQRPCOZPE-UHFFFAOYSA-N 0 0 379.475 6.381 10 30 GKEERN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)COC(C)=O)[C@H]1CC/C(C)=C/COC(C)=O ZINC000096023667 212075069 /nfs/dbraw/zinc/07/50/69/212075069.db2.gz LBHXIQMBWNFUCB-AOYOYUNPSA-N 0 0 390.564 5.618 10 30 biogenic GKEERN C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1N[C@@H](C)c1ccccc1 ZINC000001467969 203778777 /nfs/dbraw/zinc/77/87/77/203778777.db2.gz JEYKMLDJQSBBOR-SFHVURJKSA-N 0 0 380.495 5.959 10 30 GKEERN Fc1ccc(C=NNc2c(Cl)cc(Cl)cc2Cl)cc1Br ZINC000005943786 204158809 /nfs/dbraw/zinc/15/88/09/204158809.db2.gz ZQTSPZMHYUHKCI-KPSZGOFPSA-N 0 0 396.474 5.994 10 30 GKEERN CC(C)(C)c1cc(C=[NH+][N-]c2nc3ccccc3s2)cc(C(C)(C)C)c1O ZINC000005555127 204140814 /nfs/dbraw/zinc/14/08/14/204140814.db2.gz ZMGGMOYACNGKQH-YDZHTSKRSA-N 0 0 381.545 6.043 10 30 GKEERN C=C[C@H]([C@H](/C=C\c1ccccc1)Nc1ccccc1)[S@@](=O)c1ccc(C)cc1 ZINC000215831335 209143335 /nfs/dbraw/zinc/14/33/35/209143335.db2.gz ZYWIRDGRADOIPY-KBJIVEGUSA-N 0 0 387.548 5.851 10 30 GKEERN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1 ZINC000005639194 209142507 /nfs/dbraw/zinc/14/25/07/209142507.db2.gz ATNJBSWWPPRNBG-UHFFFAOYSA-N 0 0 396.472 5.294 10 30 GKEERN N#Cc1nc(-c2ccc(OCc3ccccc3)c(C(F)(F)F)c2)cc2nc[nH]c21 ZINC000058538432 205177082 /nfs/dbraw/zinc/17/70/82/205177082.db2.gz LBVYCMHCZWZKPI-UHFFFAOYSA-N 0 0 394.356 5.094 10 30 GKEERN Cc1c(C(=O)Nc2ccc(F)cc2)oc2c1C(=NNc1ccc(F)cc1)CCC2 ZINC000040823887 210794756 /nfs/dbraw/zinc/79/47/56/210794756.db2.gz QWOYTMRQRBPICG-OVVQPSECSA-N 0 0 395.409 5.271 10 30 GKEERN CC(C)N1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1 ZINC000039326763 210762127 /nfs/dbraw/zinc/76/21/27/210762127.db2.gz SGSHBMOMHVAQLF-GDAWTGGTSA-N 0 0 386.322 5.754 10 30 GKEERN CC(=NNc1cc(C(F)(F)F)ccc1Cl)c1ccccc1Br ZINC000035251906 210677727 /nfs/dbraw/zinc/67/77/27/210677727.db2.gz ZQEAAJAPPYLODJ-NKVSQWTQSA-N 0 0 391.618 5.957 10 30 GKEERN N#Cc1c(C=CNc2ccc(Cl)cc2)onc1-c1c(Cl)cccc1Cl ZINC000100401479 208376590 /nfs/dbraw/zinc/37/65/90/208376590.db2.gz NFQWQRNWQMLUAI-HJWRWDBZSA-N 0 0 390.657 6.256 10 30 GKEERN O=C(/C=C/c1ccc(Cl)cc1)c1cc2c(cc1Br)OCCCO2 ZINC000005944497 220909908 /nfs/dbraw/zinc/90/99/08/220909908.db2.gz BVOJLORPCRGAOE-QPJJXVBHSA-N 0 0 393.664 5.160 10 30 GKEERN N#Cc1nc(N(Cc2ccco2)Cc2ccccc2)c(Cl)c(Cl)c1Cl ZINC000020522392 221495225 /nfs/dbraw/zinc/49/52/25/221495225.db2.gz GQRXCTBXYZTKAD-UHFFFAOYSA-N 0 0 392.673 5.713 10 30 GKEERN O=[N+]([O-])c1ccc(N2CCCCC2)c(/C=N/c2ccc(-c3ccccc3)cc2)c1 ZINC000004180749 136193712 /nfs/dbraw/zinc/19/37/12/136193712.db2.gz SBANIHLJHFTOND-XIEYBQDHSA-N 0 0 385.467 6.003 10 30 GKEERN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O[C@H]5CCCCO5)CC[C@@]43C)[C@@H]1CC[C@@]21CO1 ZINC000261493291 209079994 /nfs/dbraw/zinc/07/99/94/209079994.db2.gz OKKCHOYVELBXNY-HOJFQYKESA-N 0 0 386.576 5.630 10 30 GKEERN Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1[N+](=O)[O-] ZINC000053313424 222009677 /nfs/dbraw/zinc/00/96/77/222009677.db2.gz DNZGOQMIRFGZKL-UHFFFAOYSA-N 0 0 399.410 5.073 10 30 GKEERN C[C@@H](Oc1ccc(-c2ccccc2)c(F)c1)C(=O)C=CNc1ccc(Cl)cc1 ZINC000004092146 533919466 /nfs/dbraw/zinc/91/94/66/533919466.db2.gz MIGPSMVPSKDBFH-OMACXJQVSA-N 0 0 395.861 6.108 10 30 GKEERN C(=N/c1ccc(Oc2ccc(/N=C\c3cccs3)cc2)cc1)\c1cccs1 ZINC000100212165 518378689 /nfs/dbraw/zinc/37/86/89/518378689.db2.gz PKDKWXGXBXHDCK-REPVBDINSA-N 0 0 388.517 7.103 10 30 GKEERN CC(=NNc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1Cl ZINC000033547209 518453730 /nfs/dbraw/zinc/45/37/30/518453730.db2.gz LANLKEMJCCZKAN-SCDVKCJHSA-N 0 0 382.505 6.790 10 30 GKEERN C=C(C)C(O)(C(=C)C)c1ccc(CN(Cc2ccco2)Cc2ccccc2C)o1 ZINC000036203170 518586982 /nfs/dbraw/zinc/58/69/82/518586982.db2.gz JJLHYXDSSYUYAE-UHFFFAOYSA-N 0 0 391.511 5.723 10 30 GKEERN CC(C)(C)C1C/C(=C\C=C\c2ccccc2)C(=O)/C(=C\C=C\c2ccccc2)C1 ZINC000033938878 518602101 /nfs/dbraw/zinc/60/21/01/518602101.db2.gz KCIHVQNMKPKFKM-QRPJAKSISA-N 0 0 382.547 7.291 10 30 GKEERN C=CC(C)(C)c1cc2cc(CC=C(C)C)c(OCc3ccccc3)cc2oc1=O ZINC000071973455 518683539 /nfs/dbraw/zinc/68/35/39/518683539.db2.gz ALHUNONSYBQVEO-UHFFFAOYSA-N 0 0 388.507 6.344 10 30 GKEERN CC(C)(C)[S@@](=O)/N=C1\CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 ZINC000065740170 518985395 /nfs/dbraw/zinc/98/53/95/518985395.db2.gz QCZNDNJKGBTUIR-AQTSBRDXSA-N 0 0 394.367 6.170 10 30 in-vitro GKEERN C=CCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1-c1cccc(OC)c1 ZINC000016807917 519238722 /nfs/dbraw/zinc/23/87/22/519238722.db2.gz GWOUREQVMFPZAW-UHFFFAOYSA-N 0 0 393.556 5.730 10 30 GKEERN CC(C)C(=O)/C(=C\c1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000022051319 519446137 /nfs/dbraw/zinc/44/61/37/519446137.db2.gz FCQZYAJFAUTKRU-JJIBRWJFSA-N 0 0 399.490 5.513 10 30 GKEERN CCCCC(=O)C1=C(Nc2ccc(OC)cc2)C[C@@H](c2ccccc2)CC1=O ZINC000004406334 519905519 /nfs/dbraw/zinc/90/55/19/519905519.db2.gz HYYJHGUFUWMDAW-GOSISDBHSA-N 0 0 377.484 5.267 10 30 GKEERN CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1 ZINC000072400248 519968050 /nfs/dbraw/zinc/96/80/50/519968050.db2.gz LEEQPXMGHNSQNP-VDZCTEQFSA-N 0 0 396.612 6.719 10 30 in-vitro GKEERN CCCCCCCCCC(=O)O[C@@H](C)c1ccc(OCc2ccccc2)cc1 ZINC000100040213 519978904 /nfs/dbraw/zinc/97/89/04/519978904.db2.gz TYNKIFVKBNHITE-NRFANRHFSA-N 0 0 382.544 7.011 10 30 GKEERN CCCCCCCCCCCCCCCCCC(=O)OCc1ccc(CO)o1 ZINC000100396715 519992217 /nfs/dbraw/zinc/99/22/17/519992217.db2.gz PQQIFSDXMQFTQX-UHFFFAOYSA-N 0 0 394.596 7.077 10 30 GKEERN CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](CC)CCCC ZINC000100309277 519995938 /nfs/dbraw/zinc/99/59/38/519995938.db2.gz PIUVNPNBPWVVKZ-VWLOTQADSA-N 0 0 396.700 9.008 10 30 GKEERN CCCCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[NH2+]C ZINC000100036386 520001432 /nfs/dbraw/zinc/00/14/32/520001432.db2.gz SFLXSAZUWOKRAZ-UHFFFAOYSA-N 0 0 379.522 5.821 10 30 GKEERN CCCCCCCCCCCC[C@H](Oc1ccc(NC(C)=O)cc1)C(=O)OC ZINC000100303439 520013832 /nfs/dbraw/zinc/01/38/32/520013832.db2.gz CDRWELMQOGDRDI-QFIPXVFZSA-N 0 0 391.552 5.876 10 30 GKEERN CCCCCCCCOP(OC[C@@H](CC)CCCC)Oc1ccccc1 ZINC000095703979 520040863 /nfs/dbraw/zinc/04/08/63/520040863.db2.gz ZIXVBDFLJANKCD-GVNKFJBHSA-N 0 0 382.525 7.902 10 30 GKEERN CCCCCCCCOP(OC[C@H](CC)CCCC)Oc1ccccc1 ZINC000095703981 520041824 /nfs/dbraw/zinc/04/18/24/520041824.db2.gz ZIXVBDFLJANKCD-OSMGYRLQSA-N 0 0 382.525 7.902 10 30 GKEERN CC1CCN(S(=O)(=O)c2ccc(/N=C/c3cccc4ccccc34)cc2)CC1 ZINC000100040217 521030668 /nfs/dbraw/zinc/03/06/68/521030668.db2.gz JATQMLFENGMDBW-JJIBRWJFSA-N 0 0 392.524 5.011 10 30 GKEERN CCCc1cc(OC)c(/C=C/C(=O)c2ccc(Br)cc2)cc1OC ZINC000005313621 521384756 /nfs/dbraw/zinc/38/47/56/521384756.db2.gz ZESROEGKJKVISY-DHZHZOJOSA-N 0 0 389.289 5.315 10 30 GKEERN COc1c(Cl)cc(Cl)cc1C(=O)/C=C\c1c(Cl)cccc1Cl ZINC000033376741 521837074 /nfs/dbraw/zinc/83/70/74/521837074.db2.gz IFUKIGXRDYHSPU-WAYWQWQTSA-N 0 0 376.066 6.205 10 30 GKEERN CN(C)c1ccc(/C=C/C(=O)c2ccc(/N=C\c3c[nH]c4ccccc34)cc2)cc1 ZINC000102873985 522126967 /nfs/dbraw/zinc/12/69/67/522126967.db2.gz YTDFFERUNPWIBT-HBPLBVLDSA-N 0 0 393.490 5.881 10 30 GKEERN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC/C2=N\N=C\C=C/c1ccccc1 ZINC000100870606 525350129 /nfs/dbraw/zinc/35/01/29/525350129.db2.gz CNATZRJRPIOVRF-APYWTCSVSA-N 0 0 398.550 6.389 10 30 GKEERN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=N\N=C\C=C/c1ccccc1 ZINC000028627850 525350256 /nfs/dbraw/zinc/35/02/56/525350256.db2.gz CNATZRJRPIOVRF-QIXDLWTJSA-N 0 0 398.550 6.389 10 30 GKEERN Cc1c(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3Cl)o2)cnn1C ZINC000033523224 525552863 /nfs/dbraw/zinc/55/28/63/525552863.db2.gz AMWCGYDXAQNDIV-VOTSOKGWSA-N 0 0 391.254 5.103 10 30 GKEERN C[C@H](C(=O)ONC(=O)OCC1c2ccccc2-c2ccccc21)C1CCCCC1 ZINC000263583810 526189220 /nfs/dbraw/zinc/18/92/20/526189220.db2.gz AXHYMJKLCHEQID-INIZCTEOSA-N 0 0 393.483 5.200 10 30 GKEERN Cc1cc(C(=O)/C=C/c2ccc(COc3cccc(Cl)c3Cl)o2)n(C)n1 ZINC000033523219 526197741 /nfs/dbraw/zinc/19/77/41/526197741.db2.gz UFQVHYRUCQHKKB-CMDGGOBGSA-N 0 0 391.254 5.103 10 30 GKEERN Fc1c(C(F)(F)F)c(C(F)(F)F)c(F)c(C(F)(F)F)c1C(F)(F)F ZINC000097949837 526292682 /nfs/dbraw/zinc/29/26/82/526292682.db2.gz HZCKDWWEGHJIPJ-UHFFFAOYSA-N 0 0 386.082 6.040 10 30 GKEERN Fc1ccc(CSC(=Nc2ccccc2)Nc2ccc(F)c(Cl)c2)cc1 ZINC000017094312 526343159 /nfs/dbraw/zinc/34/31/59/526343159.db2.gz ZWDNEHSDPLACTP-UHFFFAOYSA-N 0 0 388.870 6.651 10 30 GKEERN Oc1cccc(/C=N/c2cccc3c(/N=C/c4cccc(O)c4O)cccc23)c1O ZINC000018045755 526356686 /nfs/dbraw/zinc/35/66/86/526356686.db2.gz VWUYUSOZBGBSRJ-BKHCZYBLSA-N 0 0 398.418 5.163 10 30 GKEERN Clc1cc(/N=C/c2c3ccccc3cc3ccccc32)ccc1Br ZINC000100041558 526924145 /nfs/dbraw/zinc/92/41/45/526924145.db2.gz DHFQEIKYCBDNFY-ZMOGYAJESA-N 0 0 394.699 7.160 10 30 GKEERN Clc1ccc(-c2cs/c(=N/N=C3CCCCC3)n2-c2ccccc2)cc1 ZINC000033404827 526933537 /nfs/dbraw/zinc/93/35/37/526933537.db2.gz JZDPMAUKZMFTMT-DARPEHSRSA-N 0 0 381.932 6.080 10 30 GKEERN O=C1/C(=C\c2ccsc2)CN(Cc2ccccc2)C/C1=C/c1ccsc1 ZINC000033339362 526947577 /nfs/dbraw/zinc/94/75/77/526947577.db2.gz CDRLJUFULNRCIK-JTMCVSSMSA-N 0 0 377.534 5.362 10 30 GKEERN O=C1c2c(cccc2F)[C@H](c2ccccc2)C1=CNc1cccc(C(F)(F)F)c1 ZINC000100411425 527121324 /nfs/dbraw/zinc/12/13/24/527121324.db2.gz CAEYFQZJCKRDNE-LVSKKATPSA-N 0 0 397.371 6.169 10 30 GKEERN O=C(C=CNc1ccc(OC(F)(F)F)cc1)c1cc(Cl)sc1Cl ZINC000004051462 527652708 /nfs/dbraw/zinc/65/27/08/527652708.db2.gz MVFZXJBOCMIMKP-WAYWQWQTSA-N 0 0 382.190 5.762 10 30 GKEERN Cc1nn(C)cc1C(=O)/C=C/c1ccc(COc2ccc(Cl)cc2Cl)o1 ZINC000033523227 527688760 /nfs/dbraw/zinc/68/87/60/527688760.db2.gz YYSRXNGSWBCMFC-VOTSOKGWSA-N 0 0 391.254 5.103 10 30 GKEERN CCCCCCCCCC[C@@H](O)COc1ccc(C(C)(C)c2ccccc2)cc1 ZINC000100356590 528126770 /nfs/dbraw/zinc/12/67/70/528126770.db2.gz VVSMIUNECPKPEV-RUZDIDTESA-N 0 0 396.615 7.283 10 30 GKEERN CCOc1ccc(/N=C2/S/C(=C/c3ccc(Cl)cc3)C(=O)N2CC)cc1 ZINC000033293824 528374929 /nfs/dbraw/zinc/37/49/29/528374929.db2.gz HGAXWNXBKWZTNH-OUUNKBNMSA-N 0 0 386.904 5.363 10 30 GKEERN O=C(/C=C/C(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000001610605 570265622 /nfs/dbraw/zinc/26/56/22/570265622.db2.gz CQZZYISGFXTAEO-FMQUCBEESA-N 0 0 388.466 6.642 10 30 GKEERN O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)o1)c1ccc(Cl)cc1 ZINC000004737294 570399756 /nfs/dbraw/zinc/39/97/56/570399756.db2.gz WJXKZFGPVWJCFQ-PHEQNACWSA-N 0 0 397.257 6.379 10 30 GKEERN O=C1/C(=C/c2cccs2)S/C(=N\c2ccccc2)N1Cc1ccccc1 ZINC000005683188 570451489 /nfs/dbraw/zinc/45/14/89/570451489.db2.gz ZJFKXDAMWDZUCK-IECUCWQJSA-N 0 0 376.506 5.552 10 30 GKEERN N#Cc1ccccc1CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000005948004 570462516 /nfs/dbraw/zinc/46/25/16/570462516.db2.gz IXMUAUYZMMOFRG-UHFFFAOYSA-N 0 0 379.488 5.975 10 30 GKEERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NO)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000669678953 570493549 /nfs/dbraw/zinc/49/35/49/570493549.db2.gz QNTASHOAVRSLMD-XUJZTTFYSA-N 0 0 399.663 7.858 10 30 GKEERN Cc1cc(C)c(O)c(/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)c1 ZINC000001502302 570502774 /nfs/dbraw/zinc/50/27/74/570502774.db2.gz VUPXFUMCXLXTED-ZMOGYAJESA-N 0 0 379.843 5.632 10 30 GKEERN Cc1ccc(-c2n[nH]c3c2[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000006733066 570557191 /nfs/dbraw/zinc/55/71/91/570557191.db2.gz NPNALXJWNLIHDT-IBGZPJMESA-N 0 0 389.524 5.647 10 30 GKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccc(C)cc3)c(C)c2s1 ZINC000078397698 570906309 /nfs/dbraw/zinc/90/63/09/570906309.db2.gz WTKWKZVWJLXEAZ-ZVHZXABRSA-N 0 0 380.517 5.672 10 30 GKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3cccc(F)c3)c(C)c2s1 ZINC000078397722 570906883 /nfs/dbraw/zinc/90/68/83/570906883.db2.gz TWKPGCGHFPWUKZ-WYMPLXKRSA-N 0 0 384.480 5.502 10 30 GKEERN CCCCCCCCCCCCCCCC(=O)O[C@H](C[N+](C)(C)C)C(=O)[O-] ZINC000585671720 717184664 /nfs/dbraw/zinc/18/46/64/717184664.db2.gz JFRPAQIKWGRWRF-HXUWFJFHSA-O 0 0 386.597 5.170 10 30 GKEERN CCCCCCCCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)C(=O)[O-] ZINC000585671714 717184893 /nfs/dbraw/zinc/18/48/93/717184893.db2.gz JFRPAQIKWGRWRF-FQEVSTJZSA-O 0 0 386.597 5.170 10 30 GKEERN Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1/C=N/c1ccccc1[N+](=O)[O-] ZINC000097831955 231002827 /nfs/dbraw/zinc/00/28/27/231002827.db2.gz QUJVWIVDIGZKED-KEBDBYFISA-N 0 0 375.215 5.146 10 30 GKEERN Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)/C=C\c1ccccc1[N+](=O)[O-] ZINC000098025146 231003781 /nfs/dbraw/zinc/00/37/81/231003781.db2.gz WWMOSSKAQFREOJ-FLIBITNWSA-N 0 0 384.844 5.576 10 30 GKEERN N#Cc1c(NC(=O)COc2ccc(-c3ccccc3)cc2)sc2c1CCCC2 ZINC000001932447 209342500 /nfs/dbraw/zinc/34/25/00/209342500.db2.gz KVCQLDJKRITBPU-UHFFFAOYSA-N 0 0 388.492 5.183 10 30 GKEERN CCCCCCS(=O)(=O)c1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl ZINC000002002274 212261502 /nfs/dbraw/zinc/26/15/02/212261502.db2.gz RRYNAQHVYUEIAX-UHFFFAOYSA-N 0 0 389.131 5.526 10 30 GKEERN N#Cc1ccn2c(c1)c(-c1cccs1)c(-c1ccccc1)c2-c1ccccc1 ZINC000013859730 212150174 /nfs/dbraw/zinc/15/01/74/212150174.db2.gz CMJBSVRFXARGJT-UHFFFAOYSA-N 0 0 376.484 6.873 10 30 GKEERN C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccccc1Cl ZINC000001467960 212100979 /nfs/dbraw/zinc/10/09/79/212100979.db2.gz ZSCVJAIKENPDRY-UHFFFAOYSA-N 0 0 386.886 6.183 10 30 GKEERN CC(=[NH+][N-]c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)Nc1ccccc1S2 ZINC000004868820 204084870 /nfs/dbraw/zinc/08/48/70/204084870.db2.gz FBNMBAWDYIJJMH-LPYMAVHISA-N 0 0 376.441 5.639 10 30 GKEERN C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]12 ZINC000038166947 206263720 /nfs/dbraw/zinc/26/37/20/206263720.db2.gz MECHNRXZTMCUDQ-BKJWKKODSA-N 0 0 396.659 7.641 10 30 GKEERN N#Cc1c(C=CNc2ccc(C(F)(F)F)cc2)onc1-c1ccccc1Cl ZINC000100406367 211385513 /nfs/dbraw/zinc/38/55/13/211385513.db2.gz GZTVHGDKBDAHCX-KTKRTIGZSA-N 0 0 389.764 5.968 10 30 GKEERN C=CC(C)(C)c1cc2c(O)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)C=C3 ZINC000014927453 221318957 /nfs/dbraw/zinc/31/89/57/221318957.db2.gz LMEKIDFKWUPZGE-UHFFFAOYSA-N 0 0 380.484 5.610 10 30 biogenic,in-vitro GKEERN Brc1ccc(/C=N/c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 ZINC000073639808 518209418 /nfs/dbraw/zinc/20/94/18/518209418.db2.gz VEFLEMKMSAUXCF-LPYMAVHISA-N 0 0 376.257 5.743 10 30 GKEERN CC(N=Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccc2ccccc21 ZINC000059516388 518452742 /nfs/dbraw/zinc/45/27/42/518452742.db2.gz OFHPVMTVEICZBS-OYKKKHCWSA-N 0 0 377.900 6.453 10 30 GKEERN C=CCCC(O)(CCC=C)c1ccc(CN(CCOC)Cc2ccccc2)o1 ZINC000036157276 518697001 /nfs/dbraw/zinc/69/70/01/518697001.db2.gz XHWTWVUAPQCOHL-UHFFFAOYSA-N 0 0 383.532 5.048 10 30 GKEERN C=CCOc1cccc2c1cc(C(=O)N[C@@H](C)CC)n2Cc1cc(F)ccc1F ZINC000035927873 519063775 /nfs/dbraw/zinc/06/37/75/519063775.db2.gz RRBBKUKACXUVGL-HNNXBMFYSA-N 0 0 398.453 5.061 10 30 GKEERN C=C[C@@H]([C@H](/C=C/c1ccccc1)Nc1ccccc1)[S@@](=O)c1ccc(C)cc1 ZINC000100361519 519295647 /nfs/dbraw/zinc/29/56/47/519295647.db2.gz ZYWIRDGRADOIPY-INKXGSBBSA-N 0 0 387.548 5.851 10 30 GKEERN CC(C)C(=O)/C(=C\c1ccccc1)C(=O)Nc1ccccc1OCc1ccccc1 ZINC000022051315 519445114 /nfs/dbraw/zinc/44/51/14/519445114.db2.gz RRNXUUBLQLMXRU-OQKWZONESA-N 0 0 399.490 5.513 10 30 GKEERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000034090044 519789818 /nfs/dbraw/zinc/78/98/18/519789818.db2.gz OWYXOXZSAKVGHJ-ADBSWBDJSA-N 0 0 396.659 7.619 10 30 GKEERN CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2cccnc2o1 ZINC000072107702 519970596 /nfs/dbraw/zinc/97/05/96/519970596.db2.gz ZWVJENCSDSZVOS-KTKRTIGZSA-N 0 0 384.564 7.443 10 30 GKEERN CCCCCCCCCCCCCCCCNC(=O)c1ccccc1OC ZINC000100029211 519998507 /nfs/dbraw/zinc/99/85/07/519998507.db2.gz OIYYCIWPXFVAJL-UHFFFAOYSA-N 0 0 375.597 6.906 10 30 GKEERN CCCCCCCCCCCCCCCCOc1ccc(Br)cc1 ZINC000103558423 520001238 /nfs/dbraw/zinc/00/12/38/520001238.db2.gz OJWJXLILNRHQQE-UHFFFAOYSA-N 0 0 397.441 8.309 10 30 GKEERN CCCCCCCCCCCCCCCCOc1ccccc1/C(C)=N/O ZINC000059480045 520001488 /nfs/dbraw/zinc/00/14/88/520001488.db2.gz LAQKEBRZSVPZLB-YYDJUVGSSA-N 0 0 375.597 7.745 10 30 GKEERN CCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1 ZINC000103561007 520005477 /nfs/dbraw/zinc/00/54/77/520005477.db2.gz FNYVZOYSEAGDDE-UHFFFAOYSA-N 0 0 382.610 6.792 10 30 GKEERN CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(N)cc2)cc1 ZINC000101005717 520012317 /nfs/dbraw/zinc/01/23/17/520012317.db2.gz VWAUKADXGVAJRI-UHFFFAOYSA-N 0 0 397.559 6.788 10 30 GKEERN CCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C ZINC000103824525 520038637 /nfs/dbraw/zinc/03/86/37/520038637.db2.gz RDUQEQWTZYCTJZ-UHFFFAOYSA-N 0 0 396.700 9.008 10 30 GKEERN CCCCCCCCOc1ccc(OCCCCCCCC)c(C#N)c1C#N ZINC000100313552 520043020 /nfs/dbraw/zinc/04/30/20/520043020.db2.gz GKGPSCRTAALNMD-UHFFFAOYSA-N 0 0 384.564 6.909 10 30 GKEERN CC/N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1/N=C1/C[C@H](C)CC(C)(C)C1 ZINC000006392718 520209674 /nfs/dbraw/zinc/20/96/74/520209674.db2.gz DYSXOYGMZNVMRL-ODHRIAROSA-N 0 0 386.521 5.096 10 30 GKEERN CC1CCN(S(=O)(=O)c2ccc(/N=C/c3ccc4ccccc4c3)cc2)CC1 ZINC000100040242 521029863 /nfs/dbraw/zinc/02/98/63/521029863.db2.gz YDKSZKFHHSGRDW-JJIBRWJFSA-N 0 0 392.524 5.011 10 30 GKEERN CCC(CC)NOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl ZINC000022009603 521595833 /nfs/dbraw/zinc/59/58/33/521595833.db2.gz HUYRQGAMKGFTAS-UHFFFAOYSA-N 0 0 381.303 5.516 10 30 GKEERN COc1cc(/C=C(/C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)ccc1O ZINC000096470438 521922773 /nfs/dbraw/zinc/92/27/73/521922773.db2.gz QAYXYJUIPQMETC-AQTBWJFISA-N 0 0 385.419 5.274 10 30 GKEERN COc1ccc(/C=C\C(=O)c2ccccc2OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000033376543 523436513 /nfs/dbraw/zinc/43/65/13/523436513.db2.gz FJPBIFLQMLXVKN-GDNBJRDFSA-N 0 0 389.407 5.079 10 30 GKEERN COc1ccc(CN=Nc2nc(-c3ccc(Br)cc3)cs2)cc1 ZINC000033428820 523457533 /nfs/dbraw/zinc/45/75/33/523457533.db2.gz ZZBDRPLPBQZPRY-GRSHGNNSSA-N 0 0 388.290 5.027 10 30 GKEERN Cc1cccc(Cl)c1COc1ccc(C=NN=c2[nH]c3ccccc3o2)o1 ZINC000020291589 524478860 /nfs/dbraw/zinc/47/88/60/524478860.db2.gz ONZZYAWRBHTFTH-SSDVNMTOSA-N 0 0 381.819 5.408 10 30 GKEERN Cc1c(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C ZINC000118928081 525518848 /nfs/dbraw/zinc/51/88/48/525518848.db2.gz FHBPPNPYHCJYHP-CIVUPNGISA-N 0 0 380.576 5.724 10 30 GKEERN COc1cccc(/C=N/c2cccc3c(/N=C/c4cccc(OC)c4)cccc23)c1 ZINC000100042464 525775871 /nfs/dbraw/zinc/77/58/71/525775871.db2.gz VDZPHKUYRQSFJM-XUIWWLCJSA-N 0 0 394.474 6.358 10 30 GKEERN Cc1ccc(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)o1 ZINC000118929688 525959306 /nfs/dbraw/zinc/95/93/06/525959306.db2.gz MWZAYFFYSWKEHF-ZDUSTUNGSA-N 0 0 380.528 5.474 10 30 GKEERN Cc1ccc(C(=O)Oc2ccc(C(=O)/C=C\c3cccc(Cl)c3)cc2)cc1 ZINC000033509408 526238670 /nfs/dbraw/zinc/23/86/70/526238670.db2.gz SELXASPGCUEECO-AUWJEWJLSA-N 0 0 376.839 5.764 10 30 GKEERN Cc1ccc(C(=O)Oc2ccccc2/C=C2\Oc3ccc(Cl)cc3C2=O)cc1 ZINC000096470406 526238757 /nfs/dbraw/zinc/23/87/57/526238757.db2.gz JYXIMQBPDCKACB-MTJSOVHGSA-N 0 0 390.822 5.484 10 30 GKEERN Clc1ccc(Cl)c(/N=C2/c3ccccc3[C@@H]3Nc4ccccc4N[C@H]23)c1 ZINC000054363761 526953311 /nfs/dbraw/zinc/95/33/11/526953311.db2.gz PJNUWRBQJWWZNI-CKCJCAPHSA-N 0 0 380.278 6.075 10 30 GKEERN Clc1ccc(Cl)c(/N=C2/c3ccccc3[C@@H]3Nc4ccccc4N[C@@H]23)c1 ZINC000054363763 526953577 /nfs/dbraw/zinc/95/35/77/526953577.db2.gz PJNUWRBQJWWZNI-FTZVPNHZSA-N 0 0 380.278 6.075 10 30 GKEERN O=S(=O)(c1ccc(/N=C\c2ccc3ccccc3c2)cc1)N1CCCCCC1 ZINC000005777847 527269442 /nfs/dbraw/zinc/26/94/42/527269442.db2.gz WDLQKVQWDXCRIS-MOHJPFBDSA-N 0 0 392.524 5.155 10 30 GKEERN O=S(=O)(c1ccc(/N=C/c2ccc3ccccc3c2)cc1)N1CCCCCC1 ZINC000100037151 527269540 /nfs/dbraw/zinc/26/95/40/527269540.db2.gz WDLQKVQWDXCRIS-HKOYGPOVSA-N 0 0 392.524 5.155 10 30 GKEERN O=C(/C=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 ZINC000033376718 527653956 /nfs/dbraw/zinc/65/39/56/527653956.db2.gz XVAHEUCWKVLOHU-BHQIHCQQSA-N 0 0 378.699 6.274 10 30 GKEERN O=C(/C=C\c1c(Cl)cccc1Cl)c1ccc2ccc3ccccc3c2c1 ZINC000033378794 527654382 /nfs/dbraw/zinc/65/43/82/527654382.db2.gz LSEMFSDVMQCSKD-SEYXRHQNSA-N 0 0 377.270 7.196 10 30 GKEERN O=C(/C=C\c1ccc(Cl)cc1Cl)c1ccc2ccc3ccccc3c2c1 ZINC000033378793 527655091 /nfs/dbraw/zinc/65/50/91/527655091.db2.gz KVODDEFJNWSKPM-BENRWUELSA-N 0 0 377.270 7.196 10 30 GKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccccc3F)c(C)c2s1 ZINC000078397714 528761531 /nfs/dbraw/zinc/76/15/31/528761531.db2.gz CLRGWJAMWSDXMC-WYMPLXKRSA-N 0 0 384.480 5.502 10 30 GKEERN CCCCCCC[NH2+]Cc1cc(Cl)cc(OC)c1OCc1ccccc1 ZINC000104208203 570299442 /nfs/dbraw/zinc/29/94/42/570299442.db2.gz AXUNDHJEKMMGGC-UHFFFAOYSA-N 0 0 375.940 5.988 10 30 GKEERN O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1cccc([N+](=O)[O-])c1 ZINC000005234338 570432186 /nfs/dbraw/zinc/43/21/86/570432186.db2.gz MKCISAFPUFVLIP-CSKARUKUSA-N 0 0 398.212 5.513 10 30 GKEERN Fc1c(F)c(F)c(C=NNc2c(Cl)cc(Cl)cc2Cl)c(F)c1F ZINC000005943622 570462575 /nfs/dbraw/zinc/46/25/75/570462575.db2.gz QUAXTLOLKUZCSG-HEQWTUPCSA-N 0 0 389.538 5.788 10 30 GKEERN C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)CC[C@@H](C)C(C)C ZINC000669679116 570494109 /nfs/dbraw/zinc/49/41/09/570494109.db2.gz DIPPFEXMRDPFBK-KVPPEIATSA-N 0 0 398.675 7.865 10 30 GKEERN CC1(C)Cc2c(C#N)c(NCc3ccccc3)nc(-c3ccco3)c2CS1 ZINC000005482244 570610538 /nfs/dbraw/zinc/61/05/38/570610538.db2.gz JEBYAYDDFWVVTK-UHFFFAOYSA-N 0 0 375.497 5.393 10 30 GKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccccc3OC)c(C)c2s1 ZINC000078400677 570906796 /nfs/dbraw/zinc/90/67/96/570906796.db2.gz OBFAJVZRMQNDEJ-ZMOGYAJESA-N 0 0 396.516 5.372 10 30 GKEERN CCC(C)N=Nc1nc2c(cc(Cl)c3nc(N=NC(C)CC)sc23)s1 ZINC000078397651 570907872 /nfs/dbraw/zinc/90/78/72/570907872.db2.gz UCGVLECQQJLOHP-IYJUZEOBSA-N 0 0 394.957 5.955 10 30 GKEERN Clc1ccccc1Cn1c2ccccc2nc1N=Cc1ccc2c(c1)OCO2 ZINC000252601014 571005262 /nfs/dbraw/zinc/00/52/62/571005262.db2.gz DWWPELLRJFBBSM-UHFFFAOYSA-N 0 0 389.842 5.217 10 30 GKEERN C=CCc1ccc(O)c(-c2cc(CC=C)cc(-c3ccc(O)c(CC=C)c3)c2O)c1 ZINC000015148442 291144086 /nfs/dbraw/zinc/14/40/86/291144086.db2.gz FAERQKZGOCHVNC-UHFFFAOYSA-N 0 0 398.502 6.323 10 30 biogenic GKEERN C/C=C(\C)C(=O)c1c(OC)c2c(c3c(CCC)cc(=O)oc13)OC(C)(C)C=C2 ZINC000014589522 209192103 /nfs/dbraw/zinc/19/21/03/209192103.db2.gz RMUWCAYGHBNRQJ-MDWZMJQESA-N 0 0 382.456 5.087 10 30 in-vivo GKEERN FC(F)(F)c1cccc(/C=N/c2c(-c3ccco3)nc3ccc(Cl)cn32)c1 ZINC000001030062 212207570 /nfs/dbraw/zinc/20/75/70/212207570.db2.gz NQDYTPZPTFFQQJ-YSURURNPSA-N 0 0 389.764 6.017 10 30 GKEERN Clc1ccc2c(c1)nccc2NC(=NC1CCCCC1)Nc1nccs1 ZINC000026145380 212158834 /nfs/dbraw/zinc/15/88/34/212158834.db2.gz GXGLKEVEEXFXIV-UHFFFAOYSA-N 0 0 385.924 5.367 10 30 GKEERN CCN(CCC#N)c1ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000005139547 204113456 /nfs/dbraw/zinc/11/34/56/204113456.db2.gz PWUVCFDFTBWAFJ-QURGRASLSA-N 0 0 380.433 5.360 10 30 GKEERN COc1ccc(/C=C\C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 ZINC000006186843 204170141 /nfs/dbraw/zinc/17/01/41/204170141.db2.gz GLJICXDBUWLSLJ-JQPKSGMCSA-N 0 0 394.540 5.431 10 30 GKEERN Cc1ccccc1COc1ccc2c(c1)O/C(=C\c1ccc(C(C)(C)C)cc1)C2=O ZINC000006072574 204163004 /nfs/dbraw/zinc/16/30/04/204163004.db2.gz GQDGIEFLULVVLX-MYYYXRDXSA-N 0 0 398.502 6.488 10 30 GKEERN O=[N+]([O-])c1ccc(-c2ccc(CN=Nc3ncc(Cl)cc3Cl)o2)cc1 ZINC000006753869 204201197 /nfs/dbraw/zinc/20/11/97/204201197.db2.gz ZVSTVPFJBULVHA-AWQFTUOYSA-N 0 0 377.187 5.003 10 30 GKEERN C=CCc1ccc(Oc2cc(CC=C)cc(-c3cc(CC=C)ccc3O)c2O)cc1 ZINC000014559568 209166643 /nfs/dbraw/zinc/16/66/43/209166643.db2.gz HFHHTRIAKONNBG-UHFFFAOYSA-N 0 0 398.502 6.743 10 30 biogenic,in-vitro GKEERN C=CC[C@H]1[C@H](c2ccco2)N(c2ccc(OC)cc2)C(=O)N1Cc1ccccc1 ZINC000005661602 209142453 /nfs/dbraw/zinc/14/24/53/209142453.db2.gz IBRKNZTUFOWBOG-JTHBVZDNSA-N 0 0 388.467 5.416 10 30 GKEERN Clc1ccc(/C=C2/c3cc(Cl)ccc3-c3c2cc(Cl)cc3[C@H]2CO2)cc1 ZINC000065739368 205238766 /nfs/dbraw/zinc/23/87/66/205238766.db2.gz AWVLNBDLCIBSLB-BCXXKYDFSA-N 0 0 399.704 7.287 10 30 in-vitro GKEERN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O[C@H]5CCCCO5)CC[C@@]43C)[C@H]1CC[C@@]21CO1 ZINC000261493292 206183717 /nfs/dbraw/zinc/18/37/17/206183717.db2.gz OKKCHOYVELBXNY-RGEGXMLJSA-N 0 0 386.576 5.630 10 30 GKEERN C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)/C=C/[C@H](C)C(C)C ZINC000013813106 206246490 /nfs/dbraw/zinc/24/64/90/206246490.db2.gz MECHNRXZTMCUDQ-DFMAZRKESA-N 0 0 396.659 7.641 10 30 GKEERN C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1NCCc1ccccc1 ZINC000001467957 206248185 /nfs/dbraw/zinc/24/81/85/206248185.db2.gz HPZVDAOPVFBXNC-UHFFFAOYSA-N 0 0 380.495 5.441 10 30 GKEERN Brc1ccc(/C=N/c2cccc(-c3nc4ccccc4s3)c2)cc1 ZINC000001885891 206392910 /nfs/dbraw/zinc/39/29/10/206392910.db2.gz QWLOWLLSENLDGK-LPYMAVHISA-N 0 0 393.309 6.476 10 30 GKEERN O=C(/C=C/c1cccn1-c1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1 ZINC000005335787 206607019 /nfs/dbraw/zinc/60/70/19/206607019.db2.gz KRIONOPZNHZZFC-BQYQJAHWSA-N 0 0 376.670 6.334 10 30 GKEERN Cc1cc(O)ccc1NC=Cc1onc(-c2c(Cl)cccc2Cl)c1C#N ZINC000100108083 211382692 /nfs/dbraw/zinc/38/26/92/211382692.db2.gz BSCPRQHWIHHHEX-FPLPWBNLSA-N 0 0 386.238 5.617 10 30 GKEERN C=CCN1c2cc(C(=O)NC3CCCCC3)ccc2Sc2ccccc2C1=O ZINC000003040722 207017631 /nfs/dbraw/zinc/01/76/31/207017631.db2.gz RGKPWZXAOXOCFB-UHFFFAOYSA-N 0 0 392.524 5.047 10 30 GKEERN Cc1c(C(=O)Nc2ccc(C)c(C)c2)oc2c1C(=NNc1ccccc1)CCC2 ZINC000040824165 210795190 /nfs/dbraw/zinc/79/51/90/210795190.db2.gz RVWHKGXTFLHLLM-NHFJDJAPSA-N 0 0 387.483 5.610 10 30 GKEERN C=CCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2-c1ccc(OCC)cc1 ZINC000002615018 208815336 /nfs/dbraw/zinc/81/53/36/208815336.db2.gz BNOOCDCVXSIBAT-UHFFFAOYSA-N 0 0 379.456 5.079 10 30 GKEERN Cc1ccc(-c2nc(NC(=O)c3ccc(C#N)cc3)sc2-c2ccccc2)cc1 ZINC000003108315 220604890 /nfs/dbraw/zinc/60/48/90/220604890.db2.gz AIPBEMIQELPZQL-UHFFFAOYSA-N 0 0 395.487 5.910 10 30 GKEERN C(=N\c1ccc(Oc2ccccc2)cc1)\c1ccc(OCc2ccccc2)cc1 ZINC000003196340 220608463 /nfs/dbraw/zinc/60/84/63/220608463.db2.gz UFTBZWQSACUCBI-DIBXZPPDSA-N 0 0 379.459 6.809 10 30 GKEERN C(=N/c1ccc(Cc2ccc(/N=C\c3cccs3)cc2)cc1)\c1cccs1 ZINC000100212150 518379171 /nfs/dbraw/zinc/37/91/71/518379171.db2.gz XIQUQGXWPVCSAX-DRPBVWSQSA-N 0 0 386.545 6.902 10 30 GKEERN C(=N\c1ccc(/N=N\c2ccccc2)cc1)\c1ccc(OCc2ccccc2)cc1 ZINC000100206857 518380251 /nfs/dbraw/zinc/38/02/51/518380251.db2.gz UDWNSDBXXCTHBR-OXFNNCBLSA-N 0 0 391.474 7.432 10 30 GKEERN C(=N\c1ccc(Oc2ccc(/N=C\c3cccs3)cc2)cc1)\c1cccs1 ZINC000100212161 518380599 /nfs/dbraw/zinc/38/05/99/518380599.db2.gz PKDKWXGXBXHDCK-MPKYGIEOSA-N 0 0 388.517 7.103 10 30 GKEERN C(=N\c1ccc(Nc2ccccc2)cc1)\c1ccc(OCc2ccccc2)cc1 ZINC000100206923 518380648 /nfs/dbraw/zinc/38/06/48/518380648.db2.gz KBEWMTALBWXCPI-DIBXZPPDSA-N 0 0 378.475 6.760 10 30 GKEERN CC(=NNc1cc(C(F)(F)F)ccc1Cl)c1ccc(Br)cc1 ZINC000033416804 518451653 /nfs/dbraw/zinc/45/16/53/518451653.db2.gz OXOSCVZPUOJRRL-NKVSQWTQSA-N 0 0 391.618 5.957 10 30 GKEERN C=C1CC[C@@H]2[C@H](C1)c1c(OC)cc(C(C)(C)CCCCCC)cc1OC2(C)C ZINC000083433941 518663493 /nfs/dbraw/zinc/66/34/93/518663493.db2.gz BJIIKHXAZBTGLF-LEWJYISDSA-N 0 0 384.604 7.554 10 30 GKEERN C=CCC(O)(CC=C)c1ccc(CN(Cc2ccco2)Cc2ccccc2)o1 ZINC000036157141 518687635 /nfs/dbraw/zinc/68/76/35/518687635.db2.gz HAHYQWKKFBZNTI-UHFFFAOYSA-N 0 0 377.484 5.415 10 30 GKEERN CC(C)CCN1c2ccccc2C(=NNc2ccnc3cc(Cl)ccc32)C1=O ZINC000012577097 519654169 /nfs/dbraw/zinc/65/41/69/519654169.db2.gz RDHJAGNSSKFHSS-YYADALCUSA-N 0 0 392.890 5.097 10 30 GKEERN CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CC)CCCC ZINC000111421807 519969666 /nfs/dbraw/zinc/96/96/66/519969666.db2.gz FOKDITTZHHDEHD-LAUMOQQDSA-N 0 0 394.684 8.784 10 30 GKEERN CCCCCCCCCCCCCCCCCCc1cc(OC)ccc1OC ZINC000100025573 519996749 /nfs/dbraw/zinc/99/67/49/519996749.db2.gz ZBJNNOTWURHXIS-UHFFFAOYSA-N 0 0 390.652 8.508 10 30 GKEERN CCCCCCCCCCCCCCCC[C@H](C)c1cccc2ccccc21 ZINC000103822083 520003821 /nfs/dbraw/zinc/00/38/21/520003821.db2.gz YCNNUYYPMCIWNW-VWLOTQADSA-N 0 0 380.660 9.815 10 30 GKEERN CCCCCCCCCCc1ccsc1-c1sccc1-c1cccs1 ZINC000100104270 520026190 /nfs/dbraw/zinc/02/61/90/520026190.db2.gz KUBNSDFOUAFVSP-UHFFFAOYSA-N 0 0 388.667 8.888 10 30 GKEERN CCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000100405492 520033181 /nfs/dbraw/zinc/03/31/81/520033181.db2.gz NUODWNMBRATLJW-QFIPXVFZSA-N 0 0 391.511 5.625 10 30 GKEERN CCCCCCCCOc1cc2nonc2cc1OCCCCCCCC ZINC000097972198 520041572 /nfs/dbraw/zinc/04/15/72/520041572.db2.gz BVHGFOJOMOBBKV-UHFFFAOYSA-N 0 0 376.541 6.701 10 30 GKEERN CC(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103538328 520166568 /nfs/dbraw/zinc/16/65/68/520166568.db2.gz CJQURQSVTJYWIG-UHFFFAOYSA-N 0 0 396.118 5.057 10 30 GKEERN CC/N=C1/S/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)N1CC ZINC000101643164 520205136 /nfs/dbraw/zinc/20/51/36/520205136.db2.gz YANNDGZZTDGDJK-WKYSGSMASA-N 0 0 388.577 5.299 10 30 GKEERN CCOc1ccc(C(=O)/C(=C\c2ccc(OC)cc2)c2nc3ccccc3o2)cc1 ZINC000096470456 520871246 /nfs/dbraw/zinc/87/12/46/520871246.db2.gz XVTYETYHSKZUOR-LTGZKZEYSA-N 0 0 399.446 5.659 10 30 GKEERN COc1ccc(Br)cc1CN=Nc1nc(-c2ccccc2)cs1 ZINC000035086080 523491559 /nfs/dbraw/zinc/49/15/59/523491559.db2.gz POAKPCKYJWTDBE-GRSHGNNSSA-N 0 0 388.290 5.027 10 30 GKEERN COc1ccc(C(=O)/C=C\c2ccn(-c3ccc(Br)cc3)c2)cc1 ZINC000034745062 523544594 /nfs/dbraw/zinc/54/45/94/523544594.db2.gz YSHMGFGGDDPZPU-FUQNDXKWSA-N 0 0 382.257 5.145 10 30 GKEERN CCc1ccc(C(=O)/C=C/c2ccc(-c3ccc(Br)cc3)o2)cc1 ZINC000005954356 523876834 /nfs/dbraw/zinc/87/68/34/523876834.db2.gz CMIRXXWEGVCHNE-ACCUITESSA-N 0 0 381.269 6.168 10 30 GKEERN COC(=O)c1c(/N=C/c2c3ccccc3cc3ccccc32)sc2c1CCCC2 ZINC000100041609 524023826 /nfs/dbraw/zinc/02/38/26/524023826.db2.gz GQJGTSYEZAULAA-CVKSISIWSA-N 0 0 399.515 6.471 10 30 GKEERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C/c1cccc(F)c1)C2=O ZINC000118919530 525350171 /nfs/dbraw/zinc/35/01/71/525350171.db2.gz JPKPGSNREZFIQX-CVSXIGCWSA-N 0 0 394.530 5.712 10 30 GKEERN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C/c1cccs1)C2=O ZINC000118919527 525353475 /nfs/dbraw/zinc/35/34/75/525353475.db2.gz ADNXMRIHODUBNW-ZCERIAIHSA-N 0 0 384.585 5.714 10 30 GKEERN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C/c1cccs1)C2=O ZINC000118919526 525354166 /nfs/dbraw/zinc/35/41/66/525354166.db2.gz ADNXMRIHODUBNW-AUCZOKBHSA-N 0 0 384.585 5.714 10 30 GKEERN Cc1c(C(=O)/C=C\c2cccs2)c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-] ZINC000033374235 525553318 /nfs/dbraw/zinc/55/33/18/525553318.db2.gz CBBIVEJXKUKUDY-HJWRWDBZSA-N 0 0 388.445 5.375 10 30 GKEERN C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccccc1)C2=O ZINC000253534301 525913754 /nfs/dbraw/zinc/91/37/54/525913754.db2.gz PORULZDRKHXBSZ-JHPUBLFGSA-N 0 0 376.540 5.573 10 30 GKEERN Cc1cc(C(=O)/C=C/c2ccc(COc3cc(Cl)ccc3Cl)o2)n(C)n1 ZINC000033523451 526196455 /nfs/dbraw/zinc/19/64/55/526196455.db2.gz NPXKKGHKUAUFCW-SOFGYWHQSA-N 0 0 391.254 5.103 10 30 GKEERN Cc1ccc(C(=O)Oc2ccc(/C=C3\Oc4ccc(Cl)cc4C3=O)cc2)cc1 ZINC000096470401 526237894 /nfs/dbraw/zinc/23/78/94/526237894.db2.gz ODKCFPARFYITJZ-MTJSOVHGSA-N 0 0 390.822 5.484 10 30 GKEERN O=C(c1ccccc1)c1ccc(/N=C\c2cc(Br)ccc2O)cc1 ZINC000100480721 526797948 /nfs/dbraw/zinc/79/79/48/526797948.db2.gz DOHRCNSKBVADNE-XKZIYDEJSA-N 0 0 380.241 5.136 10 30 GKEERN NC(=O)c1c(/N=C/c2c3ccccc3cc3ccccc32)sc2c1CCCC2 ZINC000100041632 527017668 /nfs/dbraw/zinc/01/76/68/527017668.db2.gz HUNMHKYULPDUND-VULFUBBASA-N 0 0 384.504 5.783 10 30 GKEERN O=C1c2ccccc2S/C1=C/c1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000033929784 527135561 /nfs/dbraw/zinc/13/55/61/527135561.db2.gz FSLSXEVIHKAOKE-CIAFOILYSA-N 0 0 396.870 6.388 10 30 GKEERN O=S(=O)(c1ccc(/N=C/c2cccc3ccccc23)cc1)N1CCCCCC1 ZINC000100037129 527269364 /nfs/dbraw/zinc/26/93/64/527269364.db2.gz CTERWLUYDTYKRU-HKOYGPOVSA-N 0 0 392.524 5.155 10 30 GKEERN O=[N+]([O-])c1ccc(N=NCc2c3ccccc3cc3ccccc32)c([N+](=O)[O-])c1 ZINC000034746180 527360228 /nfs/dbraw/zinc/36/02/28/527360228.db2.gz NUMAOWIOKLXBNM-XKZIYDEJSA-N 0 0 386.367 5.255 10 30 GKEERN O/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1 ZINC000103864293 527589933 /nfs/dbraw/zinc/58/99/33/527589933.db2.gz IAXPTSBUVJQXPS-CNHKJKLMSA-N 0 0 375.049 5.143 10 30 GKEERN O=C(/C=C/c1c2ccccc2[nH]c1-c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000033414711 527600944 /nfs/dbraw/zinc/60/09/44/527600944.db2.gz FJAQAXXWNWGELR-BUHFOSPRSA-N 0 0 392.285 7.038 10 30 GKEERN O=C(/C=C\c1ccc(OC(=O)Cc2ccccc2)cc1)c1ccc(Cl)cc1 ZINC000034782377 527654758 /nfs/dbraw/zinc/65/47/58/527654758.db2.gz BZRFPLJDXCMXMW-NVNXTCNLSA-N 0 0 376.839 5.384 10 30 GKEERN FC(F)(F)CNc1ccc(OCCC(F)(F)C(F)(F)Br)cc1 ZINC000098211077 527668700 /nfs/dbraw/zinc/66/87/00/527668700.db2.gz VZTKVKQQKIYVRW-UHFFFAOYSA-N 0 0 398.116 5.053 10 30 GKEERN CCCCCCCCCC[C@H](O)COc1ccc(C(C)(C)c2ccccc2)cc1 ZINC000100356587 528126344 /nfs/dbraw/zinc/12/63/44/528126344.db2.gz VVSMIUNECPKPEV-VWLOTQADSA-N 0 0 396.615 7.283 10 30 GKEERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45CCCC[C@]5(C)[C@H]3CC[C@]12C ZINC000004096708 560194280 /nfs/dbraw/zinc/19/42/80/560194280.db2.gz OJFSRAVBTAGBIM-NBGJRJMZSA-N 0 0 386.664 7.629 10 30 in-vitro GKEERN CCCCCCCCCCCCCCCCCC(=O)c1nc2ncccc2o1 ZINC000072106817 570311905 /nfs/dbraw/zinc/31/19/05/570311905.db2.gz UNZNYQHXZXEVJK-UHFFFAOYSA-N 0 0 386.580 7.667 10 30 GKEERN COc1cc(C=NNc2c(Cl)cc(Cl)cc2Cl)cc(OC)c1OC ZINC000005915674 570461638 /nfs/dbraw/zinc/46/16/38/570461638.db2.gz BKCJHKXHWZIENP-DNTJNYDQSA-N 0 0 389.666 5.119 10 30 GKEERN CCC(C)(C)[C@H]1CCc2sc3ncnc(N=NC(C)c4ccncc4)c3c2C1 ZINC000006462309 570480625 /nfs/dbraw/zinc/48/06/25/570480625.db2.gz SFIVXSRGPVBGOK-IMVGLAPISA-N 0 0 393.560 5.464 10 30 GKEERN C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)/C=C/[C@@H](C)C(C)C ZINC000669679131 570494292 /nfs/dbraw/zinc/49/42/92/570494292.db2.gz MECHNRXZTMCUDQ-CQKKNDKLSA-N 0 0 396.659 7.641 10 30 GKEERN CCC(C)N=Nc1nc2ccc(NC(=O)c3cc4ccccc4o3)cc2s1 ZINC000078397604 570906486 /nfs/dbraw/zinc/90/64/86/570906486.db2.gz ZVLBUJHPNNWKTD-FSJBWODESA-N 0 0 378.457 5.493 10 30 GKEERN CC(C)(O)C#CC#Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000005186911 571043475 /nfs/dbraw/zinc/04/34/75/571043475.db2.gz BAGXAGBUPREBOB-UHFFFAOYSA-N 0 0 379.503 5.019 10 30 GKEERN C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C ZINC000030729643 574414001 /nfs/dbraw/zinc/41/40/01/574414001.db2.gz BTCAEOLDEYPGGE-FKBZGCJESA-N 0 0 398.675 7.555 10 30 endogenous,in-man GKEERN CCc1ccc(/N=C2/SCCCN2C(=O)c2ccc(F)cc2Cl)cc1 ZINC000097676160 529589769 /nfs/dbraw/zinc/58/97/69/529589769.db2.gz PIOCWVXYFHNRNN-ZBJSNUHESA-N 0 0 376.884 5.308 10 30 GKEERN O=C1c2ccccc2S/C1=C/c1cn(Cc2ccccc2F)c2ccccc12 ZINC000003002414 209405840 /nfs/dbraw/zinc/40/58/40/209405840.db2.gz NGTHXUQNQHZBFR-YDZHTSKRSA-N 0 0 385.463 6.158 10 30 GKEERN O=C(C=CNc1ccc(I)cc1)c1ccc2ccccc2c1 ZINC000003048549 209408680 /nfs/dbraw/zinc/40/86/80/209408680.db2.gz WLEHQBKIAFFFLC-QXMHVHEDSA-N 0 0 399.231 5.253 10 30 GKEERN Cc1c(C#N)c2nc3ccccc3n2c(NCc2cccnc2)c1CCC(C)C ZINC000001467940 209329702 /nfs/dbraw/zinc/32/97/02/209329702.db2.gz OSGGFHVKAGIKTI-UHFFFAOYSA-N 0 0 383.499 5.263 10 30 GKEERN C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C ZINC000013829528 212149421 /nfs/dbraw/zinc/14/94/21/212149421.db2.gz MECHNRXZTMCUDQ-PNXBIAHGSA-N 0 0 396.659 7.641 10 30 GKEERN C=CC[C@@H]1c2ccc(F)cc2CC[C@@H]1NC(=O)Nc1cccc2cnccc21 ZINC000028959327 209179474 /nfs/dbraw/zinc/17/94/74/209179474.db2.gz GIZOKURWNNMZGN-IRLDBZIGSA-N 0 0 375.447 5.170 10 30 GKEERN C=C[C@@H]([C@H](/C=C/c1ccccc1)Nc1ccccc1)[S@@](=O)c1ccc(C)cc1 ZINC000215831480 203756470 /nfs/dbraw/zinc/75/64/70/203756470.db2.gz ZYWIRDGRADOIPY-RAHNMQIOSA-N 0 0 387.548 5.851 10 30 GKEERN CCn1c2ccccc2c2cc(/C=N/NC(=S)Nc3ccc(C)cc3)ccc21 ZINC000005333738 204125288 /nfs/dbraw/zinc/12/52/88/204125288.db2.gz VDKROYBSNMWNTD-BUVRLJJBSA-N 0 0 386.524 5.443 10 30 GKEERN CC1CCN(S(=O)(=O)c2ccc(/N=C\c3ccc4ccccc4c3)cc2)CC1 ZINC000005791830 204151516 /nfs/dbraw/zinc/15/15/16/204151516.db2.gz YDKSZKFHHSGRDW-ULJHMMPZSA-N 0 0 392.524 5.011 10 30 GKEERN C=CCN1C(=O)/C(=C\c2c3ccccc3[nH]c2-c2ccccc2)SC1=S ZINC000020160847 209176182 /nfs/dbraw/zinc/17/61/82/209176182.db2.gz CYPRLVSURUZVKO-QGOAFFKASA-N 0 0 376.506 5.222 10 30 GKEERN C=C(Br)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21 ZINC000001473094 209169823 /nfs/dbraw/zinc/16/98/23/209169823.db2.gz FKKHHKKQKCBTCX-UHFFFAOYSA-N 0 0 377.669 5.177 10 30 GKEERN C=C[C@@H]([C@H](/C=C\c1ccccc1)Nc1ccccc1)[S@@](=O)c1ccc(C)cc1 ZINC000215831430 209142390 /nfs/dbraw/zinc/14/23/90/209142390.db2.gz ZYWIRDGRADOIPY-FGFNPYRTSA-N 0 0 387.548 5.851 10 30 GKEERN Cc1c(C(=O)Nc2ccc(Cl)cc2)oc2c1C(=NNc1ccccc1)CCC2 ZINC000040824216 205073218 /nfs/dbraw/zinc/07/32/18/205073218.db2.gz ADGMPLLPJFLYBX-NLRVBDNBSA-N 0 0 393.874 5.646 10 30 GKEERN COc1ccc(NC=Cc2onc(-c3c(Cl)cccc3Cl)c2C#N)cc1 ZINC000100363749 205608658 /nfs/dbraw/zinc/60/86/58/205608658.db2.gz QRCXOIVDURCPLT-KTKRTIGZSA-N 0 0 386.238 5.611 10 30 GKEERN C=C1CCC=C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O ZINC000077286662 206210912 /nfs/dbraw/zinc/21/09/12/206210912.db2.gz ZLBQPHBBQMXNSX-JRQXVFDWSA-N 0 0 382.632 7.539 10 30 in-vitro GKEERN C=C(C)c1cccc(C(C)(C)NC(=O)NC2CCCCCCCCCCC2)c1 ZINC000005377714 206229191 /nfs/dbraw/zinc/22/91/91/206229191.db2.gz AMPXDDQRQHPBFV-UHFFFAOYSA-N 0 0 384.608 6.927 10 30 GKEERN C[C@H]1CCc2c(C#N)c(NC(=O)/C(=C\c3ccccc3)c3ccccc3)sc2C1 ZINC000006008049 206218723 /nfs/dbraw/zinc/21/87/23/206218723.db2.gz FLASGAYKZUMCHQ-SZHLLGMXSA-N 0 0 398.531 5.924 10 30 GKEERN CC(C)(C)c1ccc(/C=N\n2cnnc2SCc2ccccc2Cl)cc1 ZINC000001917903 206394929 /nfs/dbraw/zinc/39/49/29/206394929.db2.gz QFKYHHFAAFOWJK-FMCGGJTJSA-N 0 0 384.936 5.404 10 30 GKEERN N#Cc1c(C=CNc2cc(Cl)cc(Cl)c2)onc1-c1ccccc1Cl ZINC000100394985 211386911 /nfs/dbraw/zinc/38/69/11/211386911.db2.gz YZAKGFQAPDMGRC-WAYWQWQTSA-N 0 0 390.657 6.256 10 30 GKEERN CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000030729723 207373359 /nfs/dbraw/zinc/37/33/59/207373359.db2.gz QQIOPZFVTIHASB-IMUDCKKOSA-N 0 0 398.675 7.843 10 30 endogenous,in-man GKEERN CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CO)cc2)cc1 ZINC000101006164 208384500 /nfs/dbraw/zinc/38/45/00/208384500.db2.gz NOEIPAGBGLBAQJ-UHFFFAOYSA-N 0 0 384.516 5.918 10 30 GKEERN CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H]1CO1 ZINC000077293183 222277039 /nfs/dbraw/zinc/27/70/39/222277039.db2.gz WCAMNUSLHFXIBO-DOYOFOADSA-N 0 0 384.560 6.406 10 30 in-vitro GKEERN CCCCN(CCCC)c1ccc(/N=N\c2nc(C#N)c(C#N)n2CC)cc1 ZINC000100175570 222456471 /nfs/dbraw/zinc/45/64/71/222456471.db2.gz CIACOGAJPMQVIZ-QPLCGJKRSA-N 0 0 377.496 5.468 10 30 GKEERN CC(=NNc1cc(C(F)(F)F)ccc1Cl)c1cccc(Br)c1 ZINC000034864748 518451328 /nfs/dbraw/zinc/45/13/28/518451328.db2.gz KIGKUJZUJFNPDG-NKVSQWTQSA-N 0 0 391.618 5.957 10 30 GKEERN CC(C)(C)Sc1ccccc1/C=C\C(=O)c1ccc(Br)cc1 ZINC000033374084 518913642 /nfs/dbraw/zinc/91/36/42/518913642.db2.gz NFSDCSHQVOTHSS-RAXLEYEMSA-N 0 0 375.331 6.236 10 30 GKEERN C=CCn1cc(CN(Cc2cccnc2)Cc2ccccc2F)c2ccccc21 ZINC000013569011 519276634 /nfs/dbraw/zinc/27/66/34/519276634.db2.gz QUFHEINXQVXGBM-UHFFFAOYSA-N 0 0 385.486 5.564 10 30 GKEERN C=COCCCCOC(=O)CCCCCCCCCCCCCCCCC ZINC000100131550 519294447 /nfs/dbraw/zinc/29/44/47/519294447.db2.gz BMMJLSUJRGRSFN-UHFFFAOYSA-N 0 0 382.629 7.731 10 30 GKEERN C=C[C@H]([C@H](/C=C/c1ccccc1)Nc1ccccc1)[S@@](=O)c1ccc(C)cc1 ZINC000100361509 519300778 /nfs/dbraw/zinc/30/07/78/519300778.db2.gz ZYWIRDGRADOIPY-IXQOTQLKSA-N 0 0 387.548 5.851 10 30 GKEERN CC(C)c1ccc(/C=N/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 ZINC000100037127 519834339 /nfs/dbraw/zinc/83/43/39/519834339.db2.gz YLCLAXCBUPRXFY-HAVVHWLPSA-N 0 0 384.545 5.125 10 30 GKEERN CCCCCCCCCCCC(=O)N[C@H](CSC)[C@H](O)CCCCCC ZINC000103653567 519982333 /nfs/dbraw/zinc/98/23/33/519982333.db2.gz FWXRYYWKKSLFEH-NHCUHLMSSA-N 0 0 387.674 6.086 10 30 GKEERN CCCCCCCCCCCCC/C=C\[C@H](O)[C@@H](CO)NC(=O)OC(C)(C)C ZINC000100303717 519985562 /nfs/dbraw/zinc/98/55/62/519985562.db2.gz UMUDVBSIURBUGW-ILMWPBKWSA-N 0 0 399.616 5.490 10 30 GKEERN CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(=O)OC(C)(C)C ZINC000072399493 519986077 /nfs/dbraw/zinc/98/60/77/519986077.db2.gz UMUDVBSIURBUGW-JGDRDZSESA-N 0 0 399.616 5.490 10 30 GKEERN CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)C ZINC000100121757 519994222 /nfs/dbraw/zinc/99/42/22/519994222.db2.gz IZQHTCYPZWOMFQ-UHFFFAOYSA-N 0 0 382.673 8.760 10 30 GKEERN CCCCCCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[NH3+] ZINC000100036984 519997618 /nfs/dbraw/zinc/99/76/18/519997618.db2.gz KXQFEQCWKGGMES-UHFFFAOYSA-N 0 0 393.549 6.340 10 30 GKEERN CCCCCCCCCCCCCCCC[C@@H](C)c1cccc2ccccc21 ZINC000103822076 520002814 /nfs/dbraw/zinc/00/28/14/520002814.db2.gz YCNNUYYPMCIWNW-RUZDIDTESA-N 0 0 380.660 9.815 10 30 GKEERN CCCCCCCCCCCc1ccccc1CCCCCCCCCCC ZINC000103833084 520017459 /nfs/dbraw/zinc/01/74/59/520017459.db2.gz DZUCNDRXUNGSMM-UHFFFAOYSA-N 0 0 386.708 9.833 10 30 GKEERN CCCCCCCCOC(=O)[C@@H](C)Oc1cc(Cl)c(Cl)cc1Cl ZINC000002582005 520039121 /nfs/dbraw/zinc/03/91/21/520039121.db2.gz OFXFXKNVHYPBEB-GFCCVEGCSA-N 0 0 381.727 6.318 10 30 GKEERN CCCCCCCCOc1cc2nsnc2cc1OCCCCCCCC ZINC000097971788 520042278 /nfs/dbraw/zinc/04/22/78/520042278.db2.gz GNYCNFWCQGDJRG-UHFFFAOYSA-N 0 0 392.609 7.170 10 30 GKEERN CCCCCCCCc1ccccc1Nc1ccccc1CCCCCCCC ZINC000100121550 520049552 /nfs/dbraw/zinc/04/95/52/520049552.db2.gz FOUNRKRNEDRUPL-UHFFFAOYSA-N 0 0 393.659 9.236 10 30 GKEERN CCC(=NNc1ccnc2cc(Cl)ccc21)c1ccc(OC(F)F)cc1 ZINC000059347572 520176351 /nfs/dbraw/zinc/17/63/51/520176351.db2.gz MUHJGAZDKNXFEJ-JLPGSUDCSA-N 0 0 375.806 5.716 10 30 GKEERN CC/N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1/N=C1/C[C@@H](C)CC(C)(C)C1 ZINC000006392725 520210182 /nfs/dbraw/zinc/21/01/82/520210182.db2.gz DYSXOYGMZNVMRL-AALILYSCSA-N 0 0 386.521 5.096 10 30 GKEERN CCN(c1ccc(/C=C/C(=O)c2ccccc2Cl)cc1)c1ccc(OC)cc1 ZINC000020608689 521481198 /nfs/dbraw/zinc/48/11/98/521481198.db2.gz WBJRQBMYYWINEF-LICLKQGHSA-N 0 0 391.898 6.403 10 30 GKEERN COc1ccc(/C=C\C(=O)c2ccc(O)cc2)cc1COc1cccc(C)c1C ZINC000033607329 523435327 /nfs/dbraw/zinc/43/53/27/523435327.db2.gz QSNSYONOAUIYGL-QPEQYQDCSA-N 0 0 388.463 5.493 10 30 GKEERN COc1ccc(CCC=O)cc1Oc1ccc(CSc2ccccc2)cc1 ZINC000002574925 523927676 /nfs/dbraw/zinc/92/76/76/523927676.db2.gz VUENWPYGIPZFJA-UHFFFAOYSA-N 0 0 378.493 5.911 10 30 GKEERN Cc1ccc(C2=NOC(=O)/C2=C\c2ccc(OCc3ccc(F)cc3)cc2)cc1 ZINC000009553322 524234283 /nfs/dbraw/zinc/23/42/83/524234283.db2.gz YNZJJCQYZCMGJK-HMAPJEAMSA-N 0 0 387.410 5.058 10 30 GKEERN Cc1ccc(NC=CC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1 ZINC000004052783 524913591 /nfs/dbraw/zinc/91/35/91/524913591.db2.gz JKASPXWUJFHTBG-PFONDFGASA-N 0 0 377.871 6.036 10 30 GKEERN Cc1ccc(NC=CC(=O)c2cccc(OCc3c(F)cccc3Cl)c2)cc1 ZINC000004052086 524914184 /nfs/dbraw/zinc/91/41/84/524914184.db2.gz MGGMJDXNDTXUJQ-SEYXRHQNSA-N 0 0 395.861 6.175 10 30 GKEERN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1C/C(=C\c1cccc(Cl)c1)C2=O ZINC000118919535 525353402 /nfs/dbraw/zinc/35/34/02/525353402.db2.gz TXSSXZKDKQSEAN-IADOJVRWSA-N 0 0 397.002 7.335 10 30 GKEERN O=C1c2ccccc2[C@@H]2S/C(=C/c3ccccc3)C(=O)c3ccsc3CN12 ZINC000098025273 534854046 /nfs/dbraw/zinc/85/40/46/534854046.db2.gz YOALXIDWTXMNLX-JMOSNPTESA-N 0 0 389.501 5.373 10 30 GKEERN Cc1c(C(=O)/C=C/c2ccc(COc3cc(Cl)ccc3Cl)o2)cnn1C ZINC000033523206 525552715 /nfs/dbraw/zinc/55/27/15/525552715.db2.gz YFCOLMDMLSIGEN-SOFGYWHQSA-N 0 0 391.254 5.103 10 30 GKEERN Cc1ccc(-c2nc3sccn3c2/C=C\C(=O)c2ccc(Cl)cc2)cc1 ZINC000034367874 525826980 /nfs/dbraw/zinc/82/69/80/525826980.db2.gz KCTFNKVKBVIJSO-KHPPLWFESA-N 0 0 378.884 5.921 10 30 GKEERN Cc1ccc(C=NNc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1 ZINC000033382897 525966323 /nfs/dbraw/zinc/96/63/23/525966323.db2.gz DVMZDTONNOJQIA-MWYAZZEHSA-N 0 0 398.310 5.422 10 30 GKEERN Cc1ccc2nc(Cl)c(/C=C\C(=O)c3ccc(Br)cc3)cc2c1 ZINC000033535664 526250833 /nfs/dbraw/zinc/25/08/33/526250833.db2.gz XXLODKGZMZEDKR-UITAMQMPSA-N 0 0 386.676 5.855 10 30 GKEERN c1ccc(N=NC(N=Nc2ccc(-c3ccccc3)cc2)c2ccccc2)cc1 ZINC000100012222 526479947 /nfs/dbraw/zinc/47/99/47/526479947.db2.gz LKFXJYZDDITMNN-WSECFMCKSA-N 0 0 376.463 6.911 10 30 GKEERN O=C1/C(=C/c2ccsc2)CN(Cc2ccccc2)C/C1=C/c1ccsc1 ZINC000033339361 526943104 /nfs/dbraw/zinc/94/31/04/526943104.db2.gz CDRLJUFULNRCIK-NGHQTVFFSA-N 0 0 377.534 5.362 10 30 GKEERN O=C(Nc1cc(Cl)nc(Cl)c1)O/N=C\c1c(Cl)cccc1Cl ZINC000033376811 527114962 /nfs/dbraw/zinc/11/49/62/527114962.db2.gz YDANLJXFSXYQLG-FXBPXSCXSA-N 0 0 379.030 5.278 10 30 GKEERN O=C1c2c(cccc2F)[C@@H](c2ccccc2)C1=CNc1cccc(C(F)(F)F)c1 ZINC000100411422 527120761 /nfs/dbraw/zinc/12/07/61/527120761.db2.gz CAEYFQZJCKRDNE-MTGKDYNDSA-N 0 0 397.371 6.169 10 30 GKEERN O=C(/C=C\c1c2ccccc2cc2ccccc21)c1ccc(Br)cc1 ZINC000033374030 527654083 /nfs/dbraw/zinc/65/40/83/527654083.db2.gz RGDZKKSHJCIXGN-YPKPFQOOSA-N 0 0 387.276 6.652 10 30 GKEERN O=C(/C=C\c1ccc(Br)cc1)c1ccccc1OCc1ccccc1 ZINC000033376647 527654607 /nfs/dbraw/zinc/65/46/07/527654607.db2.gz VCACIBSDCCBXGX-QINSGFPZSA-N 0 0 393.280 5.924 10 30 GKEERN O=C(/C=C\c1cccc(Cl)c1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 ZINC000035384512 527656553 /nfs/dbraw/zinc/65/65/53/527656553.db2.gz QXKUBCSCYZVBHT-PQMHYQBVSA-N 0 0 397.257 6.109 10 30 GKEERN O=C(/C=C\c1cccn1-c1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1 ZINC000033681342 527659386 /nfs/dbraw/zinc/65/93/86/527659386.db2.gz KRIONOPZNHZZFC-FPLPWBNLSA-N 0 0 376.670 6.334 10 30 GKEERN O=C(/C=C\n1cc(C(F)(F)F)cc(Cl)c1=S)c1ccc(Cl)cc1 ZINC000083309997 527660341 /nfs/dbraw/zinc/66/03/41/527660341.db2.gz FKVHBJDCRRACKU-WAYWQWQTSA-N 0 0 378.202 5.897 10 30 GKEERN FC(F)(Cc1ccccc1)C(F)(F)OC(F)(F)C(F)(F)Cc1ccccc1 ZINC000100472448 527661643 /nfs/dbraw/zinc/66/16/43/527661643.db2.gz OZAKZWBWEOPYCD-UHFFFAOYSA-N 0 0 398.293 5.945 10 30 GKEERN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1ccccc1 ZINC000103550381 527661800 /nfs/dbraw/zinc/66/18/00/527661800.db2.gz BWABCXAVUKPNPG-UHFFFAOYSA-N 0 0 376.165 5.169 10 30 GKEERN FC(F)(F)c1nc(C(F)(F)F)c(C(F)(F)F)c(Cl)c1C(F)(F)F ZINC000097949895 527690451 /nfs/dbraw/zinc/69/04/51/527690451.db2.gz VMWOQQBRYHPDOH-UHFFFAOYSA-N 0 0 385.535 5.810 10 30 GKEERN CCCCOc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1OCCCC ZINC000005298480 528657657 /nfs/dbraw/zinc/65/76/57/528657657.db2.gz MNQLJCIEJFXLEC-ZRDIBKRKSA-N 0 0 397.471 5.849 10 30 GKEERN CCOc1ccc(N(C)c2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000005796674 570457471 /nfs/dbraw/zinc/45/74/71/570457471.db2.gz GIKRNJRHPCVUNF-UBKPWBPPSA-N 0 0 391.898 6.403 10 30 GKEERN Cc1sc2ncnc(N=NC=C(Br)Cc3ccccc3)c2c1C ZINC000003200536 570489506 /nfs/dbraw/zinc/48/95/06/570489506.db2.gz DNWJUVWQTMBDMS-PQGNNHTHSA-N 0 0 387.306 5.142 10 30 GKEERN CCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000044404231 570632789 /nfs/dbraw/zinc/63/27/89/570632789.db2.gz BETUMLXGYDBOLV-UHFFFAOYSA-O 0 0 380.530 5.527 10 30 GKEERN O=C(/C=C/c1c2ccccc2cc2ccccc21)c1ccc(Br)cc1 ZINC000004277062 570795724 /nfs/dbraw/zinc/79/57/24/570795724.db2.gz RGDZKKSHJCIXGN-BUHFOSPRSA-N 0 0 387.276 6.652 10 30 GKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3cccc(C)c3)c(C)c2s1 ZINC000078397696 570906279 /nfs/dbraw/zinc/90/62/79/570906279.db2.gz JCMCHQOFCXOGFG-ZVHZXABRSA-N 0 0 380.517 5.672 10 30 GKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccccc3C)c(C)c2s1 ZINC000078397694 570906460 /nfs/dbraw/zinc/90/64/60/570906460.db2.gz QPIYZYZIWSXFOI-ZVHZXABRSA-N 0 0 380.517 5.672 10 30 GKEERN CCC(C)N=Nc1nc2cc(NC(=O)c3cc4ccccc4o3)ccc2s1 ZINC000078397600 570906474 /nfs/dbraw/zinc/90/64/74/570906474.db2.gz OBUIAKMRJZATSG-FSJBWODESA-N 0 0 378.457 5.493 10 30 GKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccc(C)c(C)c3)c(C)c2s1 ZINC000078400542 570906535 /nfs/dbraw/zinc/90/65/35/570906535.db2.gz JFHGTABMTVFULE-MFKUBSTISA-N 0 0 394.544 5.980 10 30 GKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3cccc(OC)c3)c(C)c2s1 ZINC000078400549 570907383 /nfs/dbraw/zinc/90/73/83/570907383.db2.gz HEMLOHDZXQIBNJ-ZMOGYAJESA-N 0 0 396.516 5.372 10 30 GKEERN FC(F)(F)C(F)(c1cc(Cl)c(-n2cccn2)c(Cl)c1)C(F)(F)F ZINC000498050741 570909159 /nfs/dbraw/zinc/90/91/59/570909159.db2.gz OXQPSGKBRZXFNC-UHFFFAOYSA-N 0 0 381.078 5.469 10 30 GKEERN C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000040164545 574414559 /nfs/dbraw/zinc/41/45/59/574414559.db2.gz ZEPNVCGPJXYABB-LOIOQLKMSA-N 0 0 396.659 7.475 10 30 endogenous,in-man GKEERN C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@H]2[C@H](C)CCCC(C)C ZINC000003978666 212078251 /nfs/dbraw/zinc/07/82/51/212078251.db2.gz QYSXJUFSXHHAJI-RWZOCLNLSA-N 0 0 384.648 7.619 10 30 in-man GKEERN CCOc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1OCC ZINC000005316945 204125793 /nfs/dbraw/zinc/12/57/93/204125793.db2.gz AHTPZNRPRVMNLM-CSKARUKUSA-N 0 0 375.262 5.143 10 30 GKEERN Cc1c(C(=O)Nc2ccc(F)cc2F)oc2c1C(=NNc1ccccc1)CCC2 ZINC000040824262 205072321 /nfs/dbraw/zinc/07/23/21/205072321.db2.gz PUSADKJWOXIYCR-OVVQPSECSA-N 0 0 395.409 5.271 10 30 GKEERN Cc1c(C(=O)OC(C)C)oc2c1C(=NNc1cccc(C(F)(F)F)c1)CCC2 ZINC000040824105 205072327 /nfs/dbraw/zinc/07/23/27/205072327.db2.gz WZZFODUSCGZFIW-MFKUBSTISA-N 0 0 394.393 5.325 10 30 GKEERN Cc1c(C(=O)Nc2ccccc2)oc2c1C(=NNc1ccc(F)cc1)CCC2 ZINC000040823874 205072649 /nfs/dbraw/zinc/07/26/49/205072649.db2.gz MGMPSBKFKROIEX-NLRVBDNBSA-N 0 0 377.419 5.132 10 30 GKEERN CC(=O)SCCCCCCCCCCCOC(=O)c1ccc(C#N)cc1 ZINC000071974210 205300690 /nfs/dbraw/zinc/30/06/90/205300690.db2.gz SRSXKZDIMBXUGA-UHFFFAOYSA-N 0 0 375.534 5.506 10 30 GKEERN CC1(C)CCSc2ccc(C#Cc3ccc(-c4nc5ccccc5[nH]4)cc3)cc21 ZINC000040862196 206195674 /nfs/dbraw/zinc/19/56/74/206195674.db2.gz WYFDRIPOOMGOPZ-UHFFFAOYSA-N 0 0 394.543 6.403 10 30 GKEERN N#Cc1ccc(C(F)(F)F)cc1/N=N\Nc1cc(C(F)(F)F)ccc1C#N ZINC000027988358 206303354 /nfs/dbraw/zinc/30/33/54/206303354.db2.gz RDVUDZNNIJSPIJ-UHFFFAOYSA-N 0 0 383.255 5.578 10 30 GKEERN Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000001959880 206395744 /nfs/dbraw/zinc/39/57/44/206395744.db2.gz VUTAXFBWJIJEID-WCQYABFASA-N 0 0 388.920 5.112 10 30 GKEERN Brc1ccc(C(=CCc2ccccc2)N=Nc2ccccc2)cc1 ZINC000005515178 206616509 /nfs/dbraw/zinc/61/65/09/206616509.db2.gz VQXLBFLPPFHRLB-ORNMLBOHSA-N 0 0 377.285 5.979 10 30 GKEERN CCCCCCCCCCCCOc1ccc(NC(=O)c2ccc(O)cc2)cc1 ZINC000101005741 211394193 /nfs/dbraw/zinc/39/41/93/211394193.db2.gz VYHZNESVAFXGNZ-UHFFFAOYSA-N 0 0 397.559 6.944 10 30 GKEERN COc1ccccc1NC(=O)c1oc2c(c1C)C(=NNc1ccccc1)CCC2 ZINC000040824210 207611493 /nfs/dbraw/zinc/61/14/93/207611493.db2.gz AAQAQTLSFQRLAX-NLRVBDNBSA-N 0 0 389.455 5.001 10 30 GKEERN COc1ccc(/C=C2\CC(C(C)(C)C)C/C(=C\c3ccc(OC)cc3)C2=O)cc1 ZINC000005726589 220894141 /nfs/dbraw/zinc/89/41/41/220894141.db2.gz GTIPXSAFWBZYKD-OZNQKUEASA-N 0 0 390.523 6.196 10 30 GKEERN CC[C@H]1CS/C(=N/c2cccc(OC)c2)N1Cc1ccc(Cl)cc1Cl ZINC000007699100 221006617 /nfs/dbraw/zinc/00/66/17/221006617.db2.gz NTKJMGYXVPIHBW-QKDOTCOFSA-N 0 0 395.355 6.017 10 30 GKEERN C#Cc1cc(CCCCCC)c(I)cc1CCCCCC ZINC000090434408 518359056 /nfs/dbraw/zinc/35/90/56/518359056.db2.gz KLDCJUAUOVAFBI-UHFFFAOYSA-N 0 0 396.356 6.518 10 30 GKEERN C(=N\c1ccc(Cc2ccc(/N=C\c3cccs3)cc2)cc1)\c1cccs1 ZINC000100212147 518380225 /nfs/dbraw/zinc/38/02/25/518380225.db2.gz XIQUQGXWPVCSAX-YFJQDTPYSA-N 0 0 386.545 6.902 10 30 GKEERN CC(C)c1ccc(/C=C\C(=O)c2ccc(OC(=O)c3cccs3)cc2)cc1 ZINC000034696068 519834342 /nfs/dbraw/zinc/83/43/42/519834342.db2.gz KSEDFMYCHKKLSB-AUWJEWJLSA-N 0 0 376.477 5.987 10 30 GKEERN CCCCCCCCCC(=O)O[C@H](C)c1ccc(OCc2ccccc2)cc1 ZINC000100040216 519979336 /nfs/dbraw/zinc/97/93/36/519979336.db2.gz TYNKIFVKBNHITE-OAQYLSRUSA-N 0 0 382.544 7.011 10 30 GKEERN CCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1Br ZINC000101005680 520011786 /nfs/dbraw/zinc/01/17/86/520011786.db2.gz ALPDHIOGRGQEGU-UHFFFAOYSA-N 0 0 386.330 6.657 10 30 GKEERN CCCCCCCCCCCCc1ccc2sc3ccccc3c(=O)c2c1 ZINC000100304102 520014852 /nfs/dbraw/zinc/01/48/52/520014852.db2.gz JSLWEMZSKIWXQB-UHFFFAOYSA-N 0 0 380.597 7.878 10 30 GKEERN CCCCCCCCCCOc1ccc(NC(=O)NCCc2ccccc2)cc1 ZINC000102453926 520023137 /nfs/dbraw/zinc/02/31/37/520023137.db2.gz RKKJAYZICAOQPL-UHFFFAOYSA-N 0 0 396.575 6.570 10 30 GKEERN CCCCCCCC[C@@H](CCCCCC)COC(=O)CCCCCC(C)C ZINC000111911668 520048384 /nfs/dbraw/zinc/04/83/84/520048384.db2.gz AJLCDATVJTVVLI-XMMPIXPASA-N 0 0 382.673 8.473 10 30 GKEERN CCCCCCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(C)c(Cl)c1 ZINC000050861910 520055558 /nfs/dbraw/zinc/05/55/58/520055558.db2.gz ZVABJGNDDPKQIA-UHFFFAOYSA-N 0 0 383.923 5.688 10 30 GKEERN CCCCCCCn1c2ccccc2nc1/N=C(/C)c1cc(Cl)ccc1O ZINC000050860183 520071952 /nfs/dbraw/zinc/07/19/52/520071952.db2.gz XWHGOEGTVQJNQZ-JLPGSUDCSA-N 0 0 383.923 6.506 10 30 GKEERN CCOc1ccc(C(=O)/C(=C/c2ccc(F)cc2)c2nc3ccccc3o2)cc1 ZINC000096470464 520871183 /nfs/dbraw/zinc/87/11/83/520871183.db2.gz AVJLGYYQROZYTL-HKWRFOASSA-N 0 0 387.410 5.789 10 30 GKEERN COCC/N=C1\Sc2nc3cc(C)c(C)cc3cc2CN1Cc1cccs1 ZINC000013150689 522828582 /nfs/dbraw/zinc/82/85/82/522828582.db2.gz PKFPLEVYHTVSMP-DQRAZIAOSA-N 0 0 397.569 5.023 10 30 GKEERN Cc1ccc(NC=CC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)c(F)c2)cc1 ZINC000004051538 524913558 /nfs/dbraw/zinc/91/35/58/524913558.db2.gz FZXVYRIIXGQFBE-KGUUONHRSA-N 0 0 375.443 5.763 10 30 GKEERN Cc1ccc(NC=CC(=O)c2ccc(OCc3c(F)cccc3Cl)cc2)cc1 ZINC000004051535 524914755 /nfs/dbraw/zinc/91/47/55/524914755.db2.gz ISUPTYHJNJBYAJ-YPKPFQOOSA-N 0 0 395.861 6.175 10 30 GKEERN Cc1cc(NC=CC(=O)c2ccc(OCCCF)cc2)ccc1Br ZINC000004051562 525043413 /nfs/dbraw/zinc/04/34/13/525043413.db2.gz SKHVDTIPGOPWJY-LUAWRHEFSA-N 0 0 392.268 5.304 10 30 GKEERN Cc1cc(OCc2ccc(/C=C\C(=O)c3nn(C)cc3Cl)o2)ccc1Cl ZINC000033514813 525374089 /nfs/dbraw/zinc/37/40/89/525374089.db2.gz SLYRDJIRRSDYPJ-VURMDHGXSA-N 0 0 391.254 5.103 10 30 GKEERN O=C1c2ccccc2[C@H]2S/C(=C/c3ccccc3)C(=O)c3ccsc3CN12 ZINC000098025274 534853588 /nfs/dbraw/zinc/85/35/88/534853588.db2.gz YOALXIDWTXMNLX-YGYUYSJASA-N 0 0 389.501 5.373 10 30 GKEERN Cc1c(C(=O)/C=C/c2ccc(COc3cccc(Cl)c3Cl)o2)cnn1C ZINC000033523248 525552361 /nfs/dbraw/zinc/55/23/61/525552361.db2.gz LVOAXCKTLCEKGV-CMDGGOBGSA-N 0 0 391.254 5.103 10 30 GKEERN Cc1c(C(=O)/C=C/c2ccc(COc3c(Cl)cccc3Cl)o2)cnn1C ZINC000033523235 525553034 /nfs/dbraw/zinc/55/30/34/525553034.db2.gz HYDABOHXPYUHMW-CMDGGOBGSA-N 0 0 391.254 5.103 10 30 GKEERN COc1ccc2c(c1C)CCC/C2=N\OC(=O)c1cc(SC)ccc1Cl ZINC000012372438 525609352 /nfs/dbraw/zinc/60/93/52/525609352.db2.gz VYSJWSFTSQIUKX-RELWKKBWSA-N 0 0 389.904 5.276 10 30 GKEERN COc1cccc(/C=N/c2cccc3c(/N=C\c4cccc(OC)c4)cccc23)c1 ZINC000005918550 525774397 /nfs/dbraw/zinc/77/43/97/525774397.db2.gz VDZPHKUYRQSFJM-HJVIKEODSA-N 0 0 394.474 6.358 10 30 GKEERN Cc1ccc(C(=O)/C=C\Sc2c(Cl)c(Cl)nc(Cl)c2Cl)cc1 ZINC000033376628 526014349 /nfs/dbraw/zinc/01/43/49/526014349.db2.gz VJANAEOFJRSBFZ-SREVYHEPSA-N 0 0 393.122 6.492 10 30 GKEERN Cc1cc(C(=O)/C=C/c2ccc(COc3c(Cl)cccc3Cl)o2)n(C)n1 ZINC000033523212 526196970 /nfs/dbraw/zinc/19/69/70/526196970.db2.gz PCYFLOZIWSEPPR-CMDGGOBGSA-N 0 0 391.254 5.103 10 30 GKEERN Cc1cc(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3Cl)o2)n(C)n1 ZINC000033523195 526197168 /nfs/dbraw/zinc/19/71/68/526197168.db2.gz LZLSFNWAYSKZOC-VOTSOKGWSA-N 0 0 391.254 5.103 10 30 GKEERN Fc1c(C(F)(F)F)c(F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F ZINC000097950199 526291909 /nfs/dbraw/zinc/29/19/09/526291909.db2.gz QSMZBKGFNMTVLI-UHFFFAOYSA-N 0 0 386.082 6.040 10 30 GKEERN O=C(NCc1ccccc1)c1c(/N=C/c2cccs2)sc2c1CCCC2 ZINC000103752369 526737424 /nfs/dbraw/zinc/73/74/24/526737424.db2.gz UYZDDWHZKHALQO-OEAKJJBVSA-N 0 0 380.538 5.369 10 30 GKEERN CC(C)(C)[S@](=O)/N=C1/CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 ZINC000504073284 526744988 /nfs/dbraw/zinc/74/49/88/526744988.db2.gz QCZNDNJKGBTUIR-BIBYRHQISA-N 0 0 394.367 6.170 10 30 GKEERN Clc1ccc(-c2csc(N=NCc3ccc(Br)cc3)n2)cc1 ZINC000033394389 526934674 /nfs/dbraw/zinc/93/46/74/526934674.db2.gz IUUBQJRLEOAUHC-OCKHKDLRSA-N 0 0 392.709 5.672 10 30 GKEERN Clc1ccc(/C=N/CCC/N=C/c2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000018045439 526939136 /nfs/dbraw/zinc/93/91/36/526939136.db2.gz KCHIDPOKMNEUGL-CZGKVYIXSA-N 0 0 388.125 6.228 10 30 GKEERN Clc1ccc(Cl)c(/N=C2/c3ccccc3[C@H]3Nc4ccccc4N[C@H]23)c1 ZINC000101373546 526953264 /nfs/dbraw/zinc/95/32/64/526953264.db2.gz PJNUWRBQJWWZNI-ZSJRYJMMSA-N 0 0 380.278 6.075 10 30 GKEERN O=C1c2ccc3c4cc5ccccc5cc4ccc3c2OC=CC(Cl)=C1Cl ZINC000098088200 527126539 /nfs/dbraw/zinc/12/65/39/527126539.db2.gz QDPSZYNJYJMHNC-UHFFFAOYSA-N 0 0 391.253 6.924 10 30 GKEERN O=C1c2ccccc2[C@@H]2S/C(=C/c3ccccc3)C(=O)c3ccccc3CN12 ZINC000033872411 527136966 /nfs/dbraw/zinc/13/69/66/527136966.db2.gz OBTIZVGWSIRFCL-ZBXXMNEPSA-N 0 0 383.472 5.312 10 30 GKEERN O=C(/C=C\c1ccccc1)Oc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1 ZINC000033547350 527658079 /nfs/dbraw/zinc/65/80/79/527658079.db2.gz IKRDGGIYNRHLAI-TYVLLQCESA-N 0 0 388.850 5.855 10 30 GKEERN O=C(/C=C\c1ccccc1)Oc1ccc(C(=O)/C=C\c2cccc(Cl)c2)cc1 ZINC000033547349 527658151 /nfs/dbraw/zinc/65/81/51/527658151.db2.gz IKRDGGIYNRHLAI-VULZFCBJSA-N 0 0 388.850 5.855 10 30 GKEERN FC(F)(F)C(F)(F)c1ccc(Br)nc1C(F)(F)C(F)(F)F ZINC000097949900 527662736 /nfs/dbraw/zinc/66/27/36/527662736.db2.gz PFXOMNKXZUBDOW-UHFFFAOYSA-N 0 0 394.006 5.152 10 30 GKEERN Cc1nn(C)cc1C(=O)/C=C/c1ccc(COc2cccc(Cl)c2Cl)o1 ZINC000033523253 527688861 /nfs/dbraw/zinc/68/88/61/527688861.db2.gz OWXIFFAXRRVZLT-CMDGGOBGSA-N 0 0 391.254 5.103 10 30 GKEERN FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F ZINC000103600401 527691741 /nfs/dbraw/zinc/69/17/41/527691741.db2.gz JFSRSSKOKVQKAT-UHFFFAOYSA-N 0 0 382.047 5.031 10 30 GKEERN CCCCOc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1OCCCC ZINC000005298474 528657899 /nfs/dbraw/zinc/65/78/99/528657899.db2.gz KQIGYFVABOPONX-UKTHLTGXSA-N 0 0 386.919 6.594 10 30 GKEERN c1ccc(N=NC(N=Nc2ccccc2)c2ccc(-c3ccccc3)cc2)cc1 ZINC000005279942 570433267 /nfs/dbraw/zinc/43/32/67/570433267.db2.gz ODEWTBLGCJOTFI-HMJJDENVSA-N 0 0 376.463 6.911 10 30 GKEERN Clc1cc(Cl)c(NN=Cc2cccc(Br)c2)c(Cl)c1 ZINC000005568432 570446807 /nfs/dbraw/zinc/44/68/07/570446807.db2.gz DASCVEOFRJQVJX-CNHKJKLMSA-N 0 0 378.484 5.855 10 30 GKEERN Cc1ccc(-c2n[nH]c3c2[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000006733067 570557212 /nfs/dbraw/zinc/55/72/12/570557212.db2.gz NPNALXJWNLIHDT-LJQANCHMSA-N 0 0 389.524 5.647 10 30 GKEERN CCC(C)N=Nc1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1 ZINC000078397626 570906392 /nfs/dbraw/zinc/90/63/92/570906392.db2.gz VYSNAVPDBRJBJC-AFUMVMLFSA-N 0 0 394.544 6.044 10 30 GKEERN C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@H]12 ZINC000584566800 570939823 /nfs/dbraw/zinc/93/98/23/570939823.db2.gz DIPPFEXMRDPFBK-XWAQZSFQSA-N 0 0 398.675 7.865 10 30 GKEERN Cc1ccccc1COc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1)C2=O ZINC000006072579 209628811 /nfs/dbraw/zinc/62/88/11/209628811.db2.gz DRMZJVNLGNYNAS-UUYOSTAYSA-N 0 0 376.839 5.844 10 30 GKEERN CCCCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 ZINC000085800760 291148575 /nfs/dbraw/zinc/14/85/75/291148575.db2.gz HQXJXOYLPWCMGL-FQEVSTJZSA-N 0 0 378.553 5.574 10 30 endogenous,in-man GKEERN Cc1nn(CCC#N)c(C)c1[C@H]1C=C[C@@H](OC(=O)Nc2ccc(C(C)C)cc2)C1 ZINC000008624143 291150096 /nfs/dbraw/zinc/15/00/96/291150096.db2.gz YBVQOSWCJRCSIW-PZJWPPBQSA-N 0 0 392.503 5.198 10 30 GKEERN O=C(Nc1cc(Cl)nc(Cl)c1)O/N=C/c1c(Cl)cccc1Cl ZINC000002581882 209369344 /nfs/dbraw/zinc/36/93/44/209369344.db2.gz YDANLJXFSXYQLG-NGYBGAFCSA-N 0 0 379.030 5.278 10 30 GKEERN CC(C)=C[C@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C ZINC000001997865 209343650 /nfs/dbraw/zinc/34/36/50/209343650.db2.gz FJDPATXIBIBRIM-BDTNDASRSA-N 0 0 375.468 5.825 10 30 GKEERN Oc1ccc(Br)cc1/C=N/c1ccc(Br)c(Cl)c1 ZINC000001234443 209318116 /nfs/dbraw/zinc/31/81/16/209318116.db2.gz LZVHJNWNDFOTPD-REZTVBANSA-N 0 0 389.474 5.321 10 30 GKEERN CC(=NNc1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C ZINC000003927341 209228314 /nfs/dbraw/zinc/22/83/14/209228314.db2.gz KGRBTTOECAZCNW-LFVJCYFKSA-N 0 0 398.572 5.275 10 30 in-man GKEERN C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1N[C@H](C)c1ccccc1 ZINC000001467970 212101531 /nfs/dbraw/zinc/10/15/31/212101531.db2.gz JEYKMLDJQSBBOR-GOSISDBHSA-N 0 0 380.495 5.959 10 30 GKEERN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O[C@@H]5CCCCO5)CC[C@@]43C)[C@H]1CC[C@@]21CO1 ZINC000261493289 212030071 /nfs/dbraw/zinc/03/00/71/212030071.db2.gz OKKCHOYVELBXNY-FMDFHLSYSA-N 0 0 386.576 5.630 10 30 GKEERN Cc1c(C)n(Cc2cccc(Cl)c2)c(NC(=O)c2ccc(Cl)cc2)c1C#N ZINC000001047514 203877083 /nfs/dbraw/zinc/87/70/83/203877083.db2.gz NRMZYTCKLUHABH-UHFFFAOYSA-N 0 0 398.293 5.584 10 30 GKEERN N#Cc1c(Cl)c(C#N)c(Nc2ccc(Br)cc2)c(C#N)c1Cl ZINC000003607226 204015688 /nfs/dbraw/zinc/01/56/88/204015688.db2.gz XFWOLTVOEYKXDX-UHFFFAOYSA-N 0 0 392.043 5.115 10 30 GKEERN C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C\COc1ccc2ccc(=O)oc2c1 ZINC000015214245 209167237 /nfs/dbraw/zinc/16/72/37/209167237.db2.gz XXKXCRGLMFAXTK-KTRRDNADSA-N 0 0 382.500 5.252 10 30 endogenous,in-man GKEERN C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)/C=C/[C@@H](C)C(C)C ZINC000013813109 209167052 /nfs/dbraw/zinc/16/70/52/209167052.db2.gz MECHNRXZTMCUDQ-BNIYPSFBSA-N 0 0 396.659 7.641 10 30 GKEERN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C(=O)OCCC)cc2)c1 ZINC000005431241 209140619 /nfs/dbraw/zinc/14/06/19/209140619.db2.gz HTJCWHDRBKJPJX-UHFFFAOYSA-N 0 0 380.488 5.343 10 30 GKEERN C=C(C)c1cccc(C(C)(C)NC(=O)N(C2CCCCC2)C2CCCCC2)c1 ZINC000005377703 209139440 /nfs/dbraw/zinc/13/94/40/209139440.db2.gz MHNLRCACLHOWSR-UHFFFAOYSA-N 0 0 382.592 6.632 10 30 GKEERN CCCC(=O)c1c(C)cc(C)c(C2CC(=O)C(C(CC)=NOCC)C(=O)C2)c1C ZINC000043058508 205082744 /nfs/dbraw/zinc/08/27/44/205082744.db2.gz ZOGDSYNXUXQGHF-KMSDRLMESA-N 0 0 399.531 5.656 10 30 in-vitro GKEERN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O[C@@H]5CCCCO5)CC[C@@]43C)[C@@H]1CC[C@@]21CO1 ZINC000261493290 206183496 /nfs/dbraw/zinc/18/34/96/206183496.db2.gz OKKCHOYVELBXNY-HELVDYRGSA-N 0 0 386.576 5.630 10 30 GKEERN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2nc3ccc(OC)cc3s2)c1 ZINC000005639193 206228893 /nfs/dbraw/zinc/22/88/93/206228893.db2.gz NXHUOTCVUNYYTR-UHFFFAOYSA-N 0 0 381.501 5.395 10 30 GKEERN O=C1c2cccnc2C(=O)C(Sc2ccccc2)=C1Sc1ccccc1 ZINC000033819518 206302891 /nfs/dbraw/zinc/30/28/91/206302891.db2.gz GQMQXCVRWWTFLN-UHFFFAOYSA-N 0 0 375.474 5.257 10 30 GKEERN C[C@H]1CCc2c(C#N)c(NC(=O)/C=C/c3c(Cl)cccc3Cl)sc2C1 ZINC000001939865 206394342 /nfs/dbraw/zinc/39/43/42/206394342.db2.gz DNNITVFBHRHWNK-AEZGRPFRSA-N 0 0 391.323 5.703 10 30 GKEERN Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000001959884 206395575 /nfs/dbraw/zinc/39/55/75/206395575.db2.gz VUTAXFBWJIJEID-DGCLKSJQSA-N 0 0 388.920 5.112 10 30 GKEERN O=[N+]([O-])c1ccc(-c2ccc(C=NNc3ccc(Br)cc3)o2)cc1 ZINC000005513842 206616857 /nfs/dbraw/zinc/61/68/57/206616857.db2.gz VGONSSNZXQMXKH-YBFXNURJSA-N 0 0 386.205 5.063 10 30 GKEERN CN(/N=N/c1cc(C(F)(F)F)ccc1C#N)c1cc(C(F)(F)F)ccc1C#N ZINC000101976742 211406803 /nfs/dbraw/zinc/40/68/03/211406803.db2.gz WUJMFSGFUFAHRS-CYYJNZCTSA-N 0 0 397.282 5.603 10 30 GKEERN Cc1ccccc1CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000020418661 210332937 /nfs/dbraw/zinc/33/29/37/210332937.db2.gz JHXXWMMDDJKTFY-UHFFFAOYSA-N 0 0 392.527 6.888 10 30 GKEERN CCN(CC)c1ccc(/C=N/c2ccc(C)c(I)c2)cc1 ZINC000002937916 220585487 /nfs/dbraw/zinc/58/54/87/220585487.db2.gz QMIQJOROEZMPRR-DEDYPNTBSA-N 0 0 392.284 5.196 10 30 GKEERN CCc1ccc(CN=Nc2c(F)c(F)c(Br)c(F)c2F)cc1 ZINC000005911367 220907085 /nfs/dbraw/zinc/90/70/85/220907085.db2.gz UOWVWWVNJNHDEN-QPSGOUHRSA-N 0 0 375.163 5.014 10 30 GKEERN N#Cc1c2c(sc1NC(=O)CCSc1nc3ccccc3s1)CCCC2 ZINC000006283627 220927073 /nfs/dbraw/zinc/92/70/73/220927073.db2.gz FXYLPDUGODHMOM-UHFFFAOYSA-N 0 0 399.566 5.229 10 30 GKEERN C(=N/Nc1cccc2cccnc21)\N1N=C(c2ccccc2)C[C@H]1c1ccccc1 ZINC000020509953 518375666 /nfs/dbraw/zinc/37/56/66/518375666.db2.gz UMAQJDULLRJRFP-JZZXMACJSA-N 0 0 391.478 5.441 10 30 GKEERN CC(=NOC(=O)Nc1cc(Cl)nc(Cl)c1)c1cc(-c2ccccc2)no1 ZINC000033381029 518469145 /nfs/dbraw/zinc/46/91/45/518469145.db2.gz XVVGUEKZESMHIZ-LSHDLFTRSA-N 0 0 391.214 5.016 10 30 GKEERN C=C1CC[C@H]2[C@H](C1)c1c(OC)cc(C(C)(C)CCCCCC)cc1OC2(C)C ZINC000083433940 518664963 /nfs/dbraw/zinc/66/49/63/518664963.db2.gz BJIIKHXAZBTGLF-SFTDATJTSA-N 0 0 384.604 7.554 10 30 GKEERN C=CCCCCCCCCCCCCCCCCCCCCCCCCCC ZINC000100308532 518699748 /nfs/dbraw/zinc/69/97/48/518699748.db2.gz QEXZDYLACYKGOM-UHFFFAOYSA-N 0 0 392.756 10.945 10 30 GKEERN C=CCN(C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)s1)C1CCCC1 ZINC000022649038 518737189 /nfs/dbraw/zinc/73/71/89/518737189.db2.gz IOZCIPMMPKNVBA-UHFFFAOYSA-N 0 0 379.447 6.005 10 30 GKEERN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(CC)cc3)c2C)SC1=S ZINC000033318050 518832527 /nfs/dbraw/zinc/83/25/27/518832527.db2.gz CHZRANMSTGMDRP-CPNJWEJPSA-N 0 0 382.554 5.044 10 30 GKEERN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)/C(=C\c1ccccc1)C(=O)c1ccccc1 ZINC000013406133 519803248 /nfs/dbraw/zinc/80/32/48/519803248.db2.gz LHTRLJFFJJYZCU-NJQIBINPSA-N 0 0 390.523 5.957 10 30 GKEERN CCCCCCCC/C=C\CCCCCCCC(=O)N(CCCC)CCCC ZINC000100049586 519969229 /nfs/dbraw/zinc/96/92/29/519969229.db2.gz YMGHPIVBMBXPCR-NXVVXOECSA-N 0 0 393.700 8.453 10 30 GKEERN CCCCCCCCCCCC(=O)N[C@@H](CSC)[C@@H](O)CCCCCC ZINC000103653574 519981350 /nfs/dbraw/zinc/98/13/50/519981350.db2.gz FWXRYYWKKSLFEH-SFTDATJTSA-N 0 0 387.674 6.086 10 30 GKEERN CCCCCCCCCCCCCCCC(=O)OCCCCCCCC(C)C ZINC000100306070 519989803 /nfs/dbraw/zinc/98/98/03/519989803.db2.gz KUCCCVXLSQTKHH-UHFFFAOYSA-N 0 0 396.700 9.008 10 30 GKEERN CCCCCCCCCCCCCCCCCCOC(=O)[C@H](CC)CCCC ZINC000100309279 519996525 /nfs/dbraw/zinc/99/65/25/519996525.db2.gz PIUVNPNBPWVVKZ-RUZDIDTESA-N 0 0 396.700 9.008 10 30 GKEERN CCCCCCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1F ZINC000101005673 520000603 /nfs/dbraw/zinc/00/06/03/520000603.db2.gz IHJVFLPDXRTQEX-UHFFFAOYSA-N 0 0 381.532 7.594 10 30 GKEERN CCCCCCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1Cl ZINC000101005678 520001156 /nfs/dbraw/zinc/00/11/56/520001156.db2.gz PMPVANPEKPTOBS-UHFFFAOYSA-N 0 0 397.987 8.108 10 30 GKEERN CCCCCCCCCCCCCOC(=O)CCCCCCCCCCC ZINC000059192949 520007275 /nfs/dbraw/zinc/00/72/75/520007275.db2.gz INJZMNQWJIWOEA-UHFFFAOYSA-N 0 0 382.673 8.762 10 30 GKEERN CCCCCCCCCCc1cc(-c2cccs2)sc1-c1cccs1 ZINC000097972460 520024974 /nfs/dbraw/zinc/02/49/74/520024974.db2.gz PIHIBFHCPUAPKW-UHFFFAOYSA-N 0 0 388.667 8.888 10 30 GKEERN CCCCCCCCN1C(=O)/C(=C\C2=Cc3ccccc3OC2)SC1=S ZINC000102840404 520032845 /nfs/dbraw/zinc/03/28/45/520032845.db2.gz KVFQWGGYGUJFOC-XMHGGMMESA-N 0 0 387.570 5.567 10 30 GKEERN CCCCCCCCOC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl ZINC000103822995 520038659 /nfs/dbraw/zinc/03/86/59/520038659.db2.gz OFXFXKNVHYPBEB-LBPRGKRZSA-N 0 0 381.727 6.318 10 30 GKEERN CCn1ccc(C(=O)/C=C\c2ccc(COc3cccc(Cl)c3Cl)o2)n1 ZINC000033514795 523490437 /nfs/dbraw/zinc/49/04/37/523490437.db2.gz CBVDKYGZAGVFKN-HJWRWDBZSA-N 0 0 391.254 5.278 10 30 GKEERN C[C@@H](C(=O)Nc1cccc(NC=C2C(=O)C=Cc3ccccc32)c1)c1ccccc1 ZINC000100473267 524270487 /nfs/dbraw/zinc/27/04/87/524270487.db2.gz UADRPWLRVLBVBC-YLPLVBRQSA-N 0 0 394.474 5.478 10 30 GKEERN Cc1ccc(CSc2nncn2/N=C\c2ccc(Cl)c(Cl)c2)cc1 ZINC000033343453 524651867 /nfs/dbraw/zinc/65/18/67/524651867.db2.gz WDECFXNIVBWUBW-NKVSQWTQSA-N 0 0 377.300 5.068 10 30 GKEERN Cc1ccc(CSc2nncn2/N=C\c2c(Cl)cccc2Cl)cc1 ZINC000103764266 524652467 /nfs/dbraw/zinc/65/24/67/524652467.db2.gz DOQSCLCYARYHJW-NKVSQWTQSA-N 0 0 377.300 5.068 10 30 GKEERN Cc1ccc(NC=CC(=O)[C@H](C)Oc2ccc(-c3ccccc3)c(F)c2)cc1 ZINC000004051541 524914099 /nfs/dbraw/zinc/91/40/99/524914099.db2.gz FZXVYRIIXGQFBE-OUFNUQFJSA-N 0 0 375.443 5.763 10 30 GKEERN Cc1ccc(NC=C2C(=O)c3ccccc3N(c3ccccc3)C2=O)cc1Cl ZINC000102781398 524914771 /nfs/dbraw/zinc/91/47/71/524914771.db2.gz OUCIDWJSYYJAFG-XMHGGMMESA-N 0 0 388.854 5.505 10 30 GKEERN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 ZINC000034317653 525350740 /nfs/dbraw/zinc/35/07/40/525350740.db2.gz QYOIZDDZJSQWGQ-IXKNJLPQSA-N 0 0 390.523 5.520 10 30 GKEERN Cc1c(C(=O)/C=C/c2ccc(COc3ccc(Cl)c(Cl)c3)o2)cnn1C ZINC000033523229 525552400 /nfs/dbraw/zinc/55/24/00/525552400.db2.gz NDBIOBJZSNPPHT-SOFGYWHQSA-N 0 0 391.254 5.103 10 30 GKEERN Cc1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(C)o4)cc3)cc2)o1 ZINC000001229051 525966722 /nfs/dbraw/zinc/96/67/22/525966722.db2.gz SWRINLDYWRGOGV-CTVDDJEBSA-N 0 0 382.463 6.581 10 30 GKEERN C[C@H](C(=O)Nc1cccc(NC=C2C(=O)C=Cc3ccccc32)c1)c1ccccc1 ZINC000100473262 526158239 /nfs/dbraw/zinc/15/82/39/526158239.db2.gz UADRPWLRVLBVBC-SNFPTOCBSA-N 0 0 394.474 5.478 10 30 GKEERN c1ccc(N=NC(N=Nc2ccc(-c3ccccc3)cc2)c2ccccc2)cc1 ZINC000100012221 526479454 /nfs/dbraw/zinc/47/94/54/526479454.db2.gz LKFXJYZDDITMNN-HMJJDENVSA-N 0 0 376.463 6.911 10 30 GKEERN O=C1/C(=C\c2ccc(Cl)cc2Cl)CC/C1=C/c1ccc(Cl)cc1Cl ZINC000033735556 526945949 /nfs/dbraw/zinc/94/59/49/526945949.db2.gz IXJAKPMSFCFUDZ-PVRNWPCDSA-N 0 0 398.116 7.130 10 30 GKEERN O=C1c2ccccc2C(=O)C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)=C1Cl ZINC000100222538 527128648 /nfs/dbraw/zinc/12/86/48/527128648.db2.gz QUUMPHYEOKHOOW-OTVXOJSOSA-N 0 0 385.290 6.186 10 30 GKEERN O=C1c2ccccc2C/C1=C\c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 ZINC000083310070 527131954 /nfs/dbraw/zinc/13/19/54/527131954.db2.gz XFPMEXRSUKYZHA-LFIBNONCSA-N 0 0 381.353 5.715 10 30 GKEERN O=C1c2ccccc2[C@H]2S/C(=C/c3ccccc3)C(=O)c3ccccc3CN12 ZINC000033872413 527137230 /nfs/dbraw/zinc/13/72/30/527137230.db2.gz OBTIZVGWSIRFCL-JRXNCPAPSA-N 0 0 383.472 5.312 10 30 GKEERN O=C(Nc1ccccc1)c1ccccc1/N=C\c1cc(Br)ccc1O ZINC000100484814 527400534 /nfs/dbraw/zinc/40/05/34/527400534.db2.gz BVMKXPSKQSOHNV-XKZIYDEJSA-N 0 0 395.256 5.158 10 30 GKEERN O=C(C=CNc1ccc(Oc2ccccc2)cc1)c1ccc(OCCCF)cc1 ZINC000004052071 527652580 /nfs/dbraw/zinc/65/25/80/527652580.db2.gz RHRCIRNPBFZFCK-ICFOKQHNSA-N 0 0 391.442 6.026 10 30 GKEERN O=C(/C=C\c1ccc(Br)cc1)c1ccc(Nc2ccccc2)cc1 ZINC000097437088 527653590 /nfs/dbraw/zinc/65/35/90/527653590.db2.gz BVBNPDQKKHRDGR-NVNXTCNLSA-N 0 0 378.269 6.089 10 30 GKEERN F/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097950183 527661168 /nfs/dbraw/zinc/66/11/68/527661168.db2.gz IBDDYNPOMOFBDI-UPHRSURJSA-N 0 0 382.066 5.506 10 30 GKEERN FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103530646 527691763 /nfs/dbraw/zinc/69/17/63/527691763.db2.gz PAAIHHFXTDHQHM-UHFFFAOYSA-N 0 0 382.066 5.506 10 30 GKEERN C[C@]12CCC(=O)C=C1C[C@H]1[C@@H]3CC[C@H](OC(=O)c4ccccc4)[C@@]3(C)CC[C@@H]12 ZINC000004896837 560200279 /nfs/dbraw/zinc/20/02/79/560200279.db2.gz CMGONSOWZSKMAU-BKWLFHPQSA-N 0 0 378.512 5.354 10 30 in-vitro GKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccc(F)cc3)c(C)c2s1 ZINC000078397733 570906950 /nfs/dbraw/zinc/90/69/50/570906950.db2.gz IWXMSUJQRVCNRE-WYMPLXKRSA-N 0 0 384.480 5.502 10 30 GKEERN COc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)cc(Br)c1O ZINC000001215951 570931702 /nfs/dbraw/zinc/93/17/02/570931702.db2.gz DTNZJTFWHBMVJP-LPYMAVHISA-N 0 0 397.272 5.658 10 30 GKEERN O=C(/C(=C/c1ccc(Cl)cc1Cl)n1ccnc1)c1ccc(Cl)cc1 ZINC000003914190 570936169 /nfs/dbraw/zinc/93/61/69/570936169.db2.gz NHUBNGBTNGRPMH-MFOYZWKCSA-N 0 0 377.658 5.724 10 30 investigational GKEERN C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]12 ZINC000004521925 571686300 /nfs/dbraw/zinc/68/63/00/571686300.db2.gz QYSXJUFSXHHAJI-FQWRFCRASA-N 0 0 384.648 7.619 10 30 endogenous,in-man GKEERN C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000013507165 574413312 /nfs/dbraw/zinc/41/33/12/574413312.db2.gz BTCAEOLDEYPGGE-JVAZTMFWSA-N 0 0 398.675 7.555 10 30 endogenous,in-man GKEERN CCn1ncc(C(=O)/C=C\c2ccc(COc3ccc(F)cc3Cl)o2)c1C ZINC000035679406 230922904 /nfs/dbraw/zinc/92/29/04/230922904.db2.gz WGZOWAMVVGAMCQ-FPLPWBNLSA-N 0 0 388.826 5.072 10 30 GKEERN