smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1cccc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)c1C ZINC000044911670 521536691 /nfs/dbraw/zinc/53/66/91/521536691.db2.gz FQQOYFRXNYMFIB-UHFFFAOYSA-N 0 1 414.933 4.676 40 0 HJABMN CCOc1ccccc1-c1n[nH]c(SCC(=O)Nc2cccc(Cl)c2Cl)n1 ZINC000408526806 557288294 /nfs/dbraw/zinc/28/82/94/557288294.db2.gz GOTOFLSNTXVYPW-UHFFFAOYSA-N 0 1 423.325 4.908 40 0 HJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(F)c3)ccc2Cl)cc1 ZINC000408545702 557367258 /nfs/dbraw/zinc/36/72/58/557367258.db2.gz MRDLAHFTEOJHTC-UHFFFAOYSA-N 0 1 418.877 4.841 40 0 HJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC3CCCCCC3)ccc2Cl)c1 ZINC000408548428 557375110 /nfs/dbraw/zinc/37/51/10/557375110.db2.gz RKXJTWTWEFVYGO-UHFFFAOYSA-N 0 1 420.962 4.902 40 0 HJABMN O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1cc(Cl)cc(Cl)c1O ZINC000408626798 557559792 /nfs/dbraw/zinc/55/97/92/557559792.db2.gz IKMFWUZSBOSPHQ-ZZXKWVIFSA-N 0 1 401.702 4.879 40 0 HJABMN O=C1NC(=O)/C(=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)N1 ZINC000408743014 557809166 /nfs/dbraw/zinc/80/91/66/557809166.db2.gz YKWUOECSMYQYPS-JWGURIENSA-N 0 1 405.457 4.992 40 0 HJABMN COc1ccc(C)cc1S(=O)(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000020029839 558323992 /nfs/dbraw/zinc/32/39/92/558323992.db2.gz NQJTVRCEVOMAJI-UHFFFAOYSA-N 0 1 413.339 4.842 40 0 HJABMN COC(=O)c1cc2cc(NS(=O)(=O)c3cc(Cl)ccc3Cl)ccc2s1 ZINC000020029889 558323998 /nfs/dbraw/zinc/32/39/98/558323998.db2.gz NGLABDSRCNNASJ-UHFFFAOYSA-N 0 1 416.307 4.796 40 0 HJABMN OC1(Cn2cccc3cc(C(F)(F)F)nc2-3)CCN(Cc2ccc(Cl)cc2)CC1 ZINC000012158771 558341199 /nfs/dbraw/zinc/34/11/99/558341199.db2.gz STGMOXKOPGJLHV-UHFFFAOYSA-N 0 1 423.866 4.687 40 0 HJABMN Cc1nnc(SCc2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)[nH]1 ZINC000020293574 558354153 /nfs/dbraw/zinc/35/41/53/558354153.db2.gz UOWXIDNILNXYRB-UHFFFAOYSA-N 0 1 416.934 4.855 40 0 HJABMN Cc1n[nH]c(SCc2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)n1 ZINC000020293574 558354154 /nfs/dbraw/zinc/35/41/54/558354154.db2.gz UOWXIDNILNXYRB-UHFFFAOYSA-N 0 1 416.934 4.855 40 0 HJABMN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000013618737 558848344 /nfs/dbraw/zinc/84/83/44/558848344.db2.gz XDFUWSLMORUIPV-HJOGWXRNSA-N 0 1 412.489 4.663 40 0 HJABMN Cc1ccccc1C(=O)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccccc2F)C1 ZINC000019236841 558856084 /nfs/dbraw/zinc/85/60/84/558856084.db2.gz VCDXCLFDGWAWMW-OFVILXPXSA-N 0 1 417.528 4.912 40 0 HJABMN O=C(N[C@H](c1ccccn1)C1CCN(Cc2ccccc2F)CC1)c1cccc(F)c1 ZINC000019348871 558874588 /nfs/dbraw/zinc/87/45/88/558874588.db2.gz DANQPOBSUIBBIM-DEOSSOPVSA-N 0 1 421.491 4.743 40 0 HJABMN O=C(N[C@@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(F)c2F)C1)C1CCCC1 ZINC000019400688 558883388 /nfs/dbraw/zinc/88/33/88/558883388.db2.gz PGZHCWHVWAKBRQ-WMZHIEFXSA-N 0 1 413.512 4.620 40 0 HJABMN COc1cc2c(cc1OC)[C@@H]([C@H](C)c1ccccc1)N[C@@H](c1cccnc1OC)C2 ZINC000019459504 558893009 /nfs/dbraw/zinc/89/30/09/558893009.db2.gz OJQFZPDNOZSLNT-QVJSAIJNSA-N 0 1 404.510 4.839 40 0 HJABMN COc1ccc([C@H]2CCCN2C(=O)CCc2nc3ccc(Cl)cc3[nH]2)cc1OC ZINC000019560239 558921351 /nfs/dbraw/zinc/92/13/51/558921351.db2.gz DJWHCUGAUREGJD-GOSISDBHSA-N 0 1 413.905 4.530 40 0 HJABMN O=C(N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2F)C1)C1CCCC1 ZINC000072330398 558934576 /nfs/dbraw/zinc/93/45/76/558934576.db2.gz PGZHCWHVWAKBRQ-XXBNENTESA-N 0 1 413.512 4.620 40 0 HJABMN Cc1c(C)n(C2CCCC2)c2ncnc(OC3CCN(Cc4cccnc4)CC3)c12 ZINC000072336033 558937151 /nfs/dbraw/zinc/93/71/51/558937151.db2.gz XZMVASGSDZFMSH-UHFFFAOYSA-N 0 1 405.546 4.602 40 0 HJABMN Cn1ccnc1CN1CCC[C@@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 ZINC000072350009 558946943 /nfs/dbraw/zinc/94/69/43/558946943.db2.gz GQQNKFGUTANESO-QGZVFWFLSA-N 0 1 400.448 4.881 40 0 HJABMN Cc1nn(C)cc1CN1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 ZINC000019694312 558962794 /nfs/dbraw/zinc/96/27/94/558962794.db2.gz RAEJGAAWBANBCX-OAQYLSRUSA-N 0 1 424.980 4.632 40 0 HJABMN Cc1cc(Nc2ncccc2C)cc([C@H]2CCCN(C(=O)CC3(O)CCCCC3)C2)n1 ZINC000072375010 558963435 /nfs/dbraw/zinc/96/34/35/558963435.db2.gz WHOBCLKMHDAZDB-FQEVSTJZSA-N 0 1 422.573 4.628 40 0 HJABMN Cc1nc([C@H]2CCCN2C2CCCC2)nc2c1CCC(=O)N2CCCc1ccccc1 ZINC000019695979 558964273 /nfs/dbraw/zinc/96/42/73/558964273.db2.gz DVBCTQCXUJULHE-HSZRJFAPSA-N 0 1 418.585 4.777 40 0 HJABMN O=C(CC1CCCC1)N[C@H](c1ccccn1)C1CCN(Cc2cccc(F)c2)CC1 ZINC000072399249 558976896 /nfs/dbraw/zinc/97/68/96/558976896.db2.gz NBYORGZCXSFJBM-VWLOTQADSA-N 0 1 409.549 4.871 40 0 HJABMN Cc1ccc(CN2CCC3(CC2)C[C@H](CC(=O)N2CCCC2)c2ccccc2O3)o1 ZINC000096053215 559093103 /nfs/dbraw/zinc/09/31/03/559093103.db2.gz OEVXYKDVDJQVCP-FQEVSTJZSA-N 0 1 408.542 4.501 40 0 HJABMN O=C(Cc1ccc(Cl)cc1)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1 ZINC000096202437 559101184 /nfs/dbraw/zinc/10/11/84/559101184.db2.gz NHQMAQLMEPGBGC-UHFFFAOYSA-N 0 1 422.878 4.636 40 0 HJABMN Nc1ccc(Cl)c(-c2nc3cc(Br)cc(Br)c3[nH]2)c1 ZINC000226343860 559273471 /nfs/dbraw/zinc/27/34/71/559273471.db2.gz LSQTXDLZSGSBOD-UHFFFAOYSA-N 0 1 401.489 4.991 40 0 HJABMN OCc1ccccc1CN(Cc1ccccc1)Cc1cccc(OC[C@H]2CCCO2)c1 ZINC000257339334 559283488 /nfs/dbraw/zinc/28/34/88/559283488.db2.gz ZBHAIMAPXREVAP-HHHXNRCGSA-N 0 1 417.549 4.939 40 0 HJABMN CC1=C[C@@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1Cc1nc2ccncc2[nH]1 ZINC000072320822 560077297 /nfs/dbraw/zinc/07/72/97/560077297.db2.gz GKCGTSFMXBFNFR-ACRUOGEOSA-N 0 1 402.542 4.785 40 0 biogenic,in-vitro HJABMN CC1=C[C@@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1Cc1nc2cnccc2[nH]1 ZINC000072320822 560077298 /nfs/dbraw/zinc/07/72/98/560077298.db2.gz GKCGTSFMXBFNFR-ACRUOGEOSA-N 0 1 402.542 4.785 40 0 biogenic,in-vitro HJABMN O=C(CN1CCC(n2cnc3ccccc32)CC1)Nc1ccc(Cl)c(Cl)c1 ZINC000004858269 560612149 /nfs/dbraw/zinc/61/21/49/560612149.db2.gz RCEPZOGSNMSVQF-UHFFFAOYSA-N 0 1 403.313 4.619 40 0 HJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC3CCCCC3)ccc2Cl)c(C)c1 ZINC000409382335 560717351 /nfs/dbraw/zinc/71/73/51/560717351.db2.gz RYUMQWIFNBPRFE-UHFFFAOYSA-N 0 1 420.962 4.820 40 0 HJABMN CCCCOC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000005392634 560737498 /nfs/dbraw/zinc/73/74/98/560737498.db2.gz XGDWSOPFBYDJKJ-UHFFFAOYSA-N 0 1 402.299 4.751 40 0 HJABMN COc1ccccc1-c1n[nH]c(SCC(=O)Nc2cc(Cl)ccc2Cl)n1 ZINC000010475500 560828823 /nfs/dbraw/zinc/82/88/23/560828823.db2.gz SQMRMLVHVCEUAZ-UHFFFAOYSA-N 0 1 409.298 4.518 40 0 HJABMN COc1ccc(N(CC(=O)Nc2c(C)cccc2C)c2n[nH]c(=S)s2)cc1 ZINC000008415260 568500477 /nfs/dbraw/zinc/50/04/77/568500477.db2.gz QSMXPGLITQSWIS-UHFFFAOYSA-N 0 1 400.529 4.603 40 0 HJABMN O=C(Nc1nnc(-c2ccccc2)s1)[C@H]1CCCN(Cc2ccccc2Cl)C1 ZINC000225194887 568621817 /nfs/dbraw/zinc/62/18/17/568621817.db2.gz OWTVLWBCEZFDGX-KRWDZBQOSA-N 0 1 412.946 4.709 40 0 HJABMN CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3Oc3ccccc3)ccc21 ZINC000225243387 568625297 /nfs/dbraw/zinc/62/52/97/568625297.db2.gz ZFHAJDWJWIVXSB-UHFFFAOYSA-N 0 1 422.506 4.579 40 0 HJABMN COc1ccccc1Cc1cnc([C@@H]2CCCC[N@@H+]2Cc2cccc(C(=O)[O-])c2)o1 ZINC000257207108 568778142 /nfs/dbraw/zinc/77/81/42/568778142.db2.gz BGJMHVGFPGVDTR-NRFANRHFSA-N 0 1 406.482 4.699 40 0 HJABMN COc1ccccc1Cc1cnc([C@@H]2CCCC[N@H+]2Cc2cccc(C(=O)[O-])c2)o1 ZINC000257207108 568778144 /nfs/dbraw/zinc/77/81/44/568778144.db2.gz BGJMHVGFPGVDTR-NRFANRHFSA-N 0 1 406.482 4.699 40 0 HJABMN CCCCc1cc(C(=O)N2CCCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)n[nH]1 ZINC000257239715 568787548 /nfs/dbraw/zinc/78/75/48/568787548.db2.gz HQLRJOFTLNQYKH-NRFANRHFSA-N 0 1 410.493 4.838 40 0 HJABMN Cc1ccccc1NC(=O)[C@@H](C)N1CCC(c2cccc(Nc3ccccn3)n2)CC1 ZINC000257246206 568789235 /nfs/dbraw/zinc/78/92/35/568789235.db2.gz ITBRWKUJMFYETQ-LJQANCHMSA-N 0 1 415.541 4.735 40 0 HJABMN CC(C)c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)n[nH]1 ZINC000257272566 568796391 /nfs/dbraw/zinc/79/63/91/568796391.db2.gz NCWUMSKOUZUPGZ-MRXNPFEDSA-N 0 1 412.921 4.785 40 0 HJABMN O=C([O-])c1ccc(-c2ccc(C[N@@H+]3CCCC[C@@H]3c3nc4ccccc4[nH]3)o2)cc1O ZINC000257304316 568805736 /nfs/dbraw/zinc/80/57/36/568805736.db2.gz SLAGOFNPLGHBPZ-HXUWFJFHSA-N 0 1 417.465 4.954 40 0 HJABMN O=C([O-])c1ccc(-c2ccc(C[N@H+]3CCCC[C@@H]3c3nc4ccccc4[nH]3)o2)cc1O ZINC000257304316 568805737 /nfs/dbraw/zinc/80/57/37/568805737.db2.gz SLAGOFNPLGHBPZ-HXUWFJFHSA-N 0 1 417.465 4.954 40 0 HJABMN Cc1ccccc1N1CCC([N@@H+](CC(=O)[O-])Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000257328912 568812829 /nfs/dbraw/zinc/81/28/29/568812829.db2.gz XHOYJQCUIOQZOJ-UHFFFAOYSA-N 0 1 407.341 4.857 40 0 HJABMN Cc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c(C)n1-c1ccccc1C(C)C ZINC000007495245 569337624 /nfs/dbraw/zinc/33/76/24/569337624.db2.gz JYGVTEGHJBFVED-KGENOOAVSA-N 0 1 419.525 4.622 40 0 HJABMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000008022354 569338841 /nfs/dbraw/zinc/33/88/41/569338841.db2.gz ZRHVTRAQGGZNQG-FQEVSTJZSA-N 0 1 413.901 4.733 40 0 HJABMN COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)c1 ZINC000009063249 569342321 /nfs/dbraw/zinc/34/23/21/569342321.db2.gz VDEBUXOHJGDYJC-UHFFFAOYSA-N 0 1 421.324 4.631 40 0 HJABMN CCOC(=O)c1cc(NC(=O)C2CCN(Cc3ccccc3F)CC2)ccc1Cl ZINC000044939662 521438878 /nfs/dbraw/zinc/43/88/78/521438878.db2.gz XTIXDBFFDKJWOV-UHFFFAOYSA-N 0 1 418.896 4.507 40 0 HJABMN CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)c1 ZINC000044911876 521472359 /nfs/dbraw/zinc/47/23/59/521472359.db2.gz XKYAXQHCTUNNBR-UHFFFAOYSA-N 0 1 414.933 4.676 40 0 HJABMN CS(=O)(=O)Nc1ccccc1C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000408544257 557361040 /nfs/dbraw/zinc/36/10/40/557361040.db2.gz CGKNNKCGFRGKIV-UHFFFAOYSA-N 0 1 416.886 4.756 40 0 HJABMN CCCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)ccc1C ZINC000408623099 557549418 /nfs/dbraw/zinc/54/94/18/557549418.db2.gz OWGQBWHEGLSIDU-UHFFFAOYSA-N 0 1 424.522 4.728 40 0 HJABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(OC(C)C)cc2)cc1 ZINC000408630897 557568668 /nfs/dbraw/zinc/56/86/68/557568668.db2.gz XQLUQMBOEVYWOI-UHFFFAOYSA-N 0 1 424.522 4.835 40 0 HJABMN Brc1ccc(-c2n[nH]c(SCc3nnc(-c4ccccc4)o3)n2)cc1 ZINC000019927768 558308326 /nfs/dbraw/zinc/30/83/26/558308326.db2.gz LFAYHTKCOBWHFU-UHFFFAOYSA-N 0 1 414.288 4.577 40 0 HJABMN CN(C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)C1CCCCC1 ZINC000030855386 558741106 /nfs/dbraw/zinc/74/11/06/558741106.db2.gz URURDRJYACLPRH-UHFFFAOYSA-N 0 1 406.935 4.546 40 0 HJABMN Cc1cc(-c2snnc2[C@H]2CCCN(Cc3ccccc3C(F)(F)F)C2)on1 ZINC000019120794 558843083 /nfs/dbraw/zinc/84/30/83/558843083.db2.gz AHGFYMMTQYXKFE-AWEZNQCLSA-N 0 1 408.449 4.900 40 0 HJABMN COc1ccc(CN(Cc2ccncc2)Cc2ccc(C)cc2)cc1Cn1cccn1 ZINC000057797092 558890456 /nfs/dbraw/zinc/89/04/56/558890456.db2.gz FCQAKQNNFASGGW-UHFFFAOYSA-N 0 1 412.537 4.846 40 0 HJABMN C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+]([C@H](C(=O)[O-])c1c[nH]c3cc(Br)ccc31)C2 ZINC000036351197 558932922 /nfs/dbraw/zinc/93/29/22/558932922.db2.gz UAENYAGEVSRORJ-ASUYLVSUSA-N 0 1 405.336 4.957 40 0 HJABMN O=C(Cc1ccccc1)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2ccccc2F)C1 ZINC000072330460 558934848 /nfs/dbraw/zinc/93/48/48/558934848.db2.gz RUFPBGWSYMMBBG-GJZUVCINSA-N 0 1 417.528 4.533 40 0 HJABMN O=C(N[C@H](c1nccs1)[C@@H]1CCCN(Cc2ccccc2F)C1)c1ccccc1 ZINC000072341436 558939717 /nfs/dbraw/zinc/93/97/17/558939717.db2.gz JUNUIEZXUONSIU-CTNGQTDRSA-N 0 1 409.530 4.666 40 0 HJABMN CC(=O)NCc1cnc([C@H]2CCCN2CCCc2ccccc2)cc1C(F)(F)F ZINC000072356138 558952993 /nfs/dbraw/zinc/95/29/93/558952993.db2.gz BNDXCMNTFQPYKJ-OAQYLSRUSA-N 0 1 405.464 4.506 40 0 HJABMN Cn1nccc1CN1CCC[C@@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 ZINC000019690290 558959615 /nfs/dbraw/zinc/95/96/15/558959615.db2.gz VXRFISBFLUQLCQ-LJQANCHMSA-N 0 1 414.475 4.804 40 0 HJABMN CCn1cc(CN2CCC[C@@H]2c2cc(Cc3cccc(OC)c3)cc(C)n2)c(C)n1 ZINC000072372460 558959875 /nfs/dbraw/zinc/95/98/75/558959875.db2.gz XWVQNJFULJLGNT-RUZDIDTESA-N 0 1 404.558 4.851 40 0 HJABMN Cc1ccc2nc(Cc3ccc(NC(=O)CC[C@@H]4c5ccccc5NC4=O)cc3)[nH]c2c1 ZINC000019714408 558974160 /nfs/dbraw/zinc/97/41/60/558974160.db2.gz NMJJUZWIGLMOGV-HXUWFJFHSA-N 0 1 424.504 4.917 40 0 HJABMN Fc1ccc(F)c(CN2CCC3(CC(Nc4cc(C(F)(F)F)ncn4)C3)CC2)c1 ZINC000585104404 559026986 /nfs/dbraw/zinc/02/69/86/559026986.db2.gz ZSZHAWQBOMXBRI-UHFFFAOYSA-N 0 1 412.406 4.630 40 0 HJABMN O=C([O-])c1ccccc1C[N@H+]1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 ZINC000585183192 559070216 /nfs/dbraw/zinc/07/02/16/559070216.db2.gz JQDRMZZOLAPXEJ-GOSISDBHSA-N 0 1 410.901 4.997 40 0 HJABMN Cc1nc(CN2CCC3(C[C@@H](CC(=O)NC4CCC4)c4ccccc43)CC2)cs1 ZINC000096052758 559092369 /nfs/dbraw/zinc/09/23/69/559092369.db2.gz RZSFVWPAWOEZSZ-GOSISDBHSA-N 0 1 409.599 4.531 40 0 HJABMN O[C@@]1(COc2ccc(Cl)cc2)COCC[N@H+]([C@H]2CC[C@H](c3ccccc3)CC2)C1 ZINC000585282010 559119786 /nfs/dbraw/zinc/11/97/86/559119786.db2.gz FMJNWMLOUWFYQV-KIFXHHALSA-N 0 1 415.961 4.509 40 0 HJABMN CCOC(=O)c1cc2[nH]c(-c3cccc(Br)c3)nc2c(Br)c1 ZINC000226344267 559273466 /nfs/dbraw/zinc/27/34/66/559273466.db2.gz FDEFJAXTSUWPPU-UHFFFAOYSA-N 0 1 424.092 4.932 40 0 HJABMN Cc1cc(C)cc(-c2cccc(CC3(C(=O)N[C@H]4CCCN(C)C4)CCOCC3)c2)c1 ZINC000257202996 559282479 /nfs/dbraw/zinc/28/24/79/559282479.db2.gz AOESKDGMSPQFTI-VWLOTQADSA-N 0 1 420.597 4.520 40 0 HJABMN CC(C)[C@H](c1nnnn1CCc1ccccc1)N1CCC(Cc2ccccc2)CC1 ZINC000004860145 560613071 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CCOc1ccc(COC)cc1CN1CCC[C@H]1c1cc(-c2cncnc2)cc(C)n1 ZINC000019690824 558960282 /nfs/dbraw/zinc/96/02/82/558960282.db2.gz MBNNBSWUIDWZDR-DEOSSOPVSA-N 0 1 418.541 4.729 40 0 HJABMN O=C(CCc1nc2ccccc2[nH]1)N1CCC[C@@H](Cc2nc3ccc(Cl)cc3[nH]2)C1 ZINC000019717785 558980675 /nfs/dbraw/zinc/98/06/75/558980675.db2.gz PMAYXVRQFRCSTK-HNNXBMFYSA-N 0 1 421.932 4.507 40 0 HJABMN CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCN(Cc2ccccc2Cl)C1 ZINC000585165361 559066432 /nfs/dbraw/zinc/06/64/32/559066432.db2.gz FTENZSJDWILLJD-HXUWFJFHSA-N 0 1 422.960 4.715 40 0 HJABMN CC1(C)Oc2ccccc2[C@H]2O[C@H]3CC[N@@H+](Cc4ccccc4C(=O)[O-])C[C@@H]3C[C@@H]21 ZINC000585262352 559110893 /nfs/dbraw/zinc/11/08/93/559110893.db2.gz VDTQKWVBCDJOIJ-RBPBXQJFSA-N 0 1 407.510 4.524 40 0 HJABMN CCOC(=O)c1cc2[nH]c(-c3ccc(Br)cc3)nc2c(Br)c1 ZINC000226344535 559273479 /nfs/dbraw/zinc/27/34/79/559273479.db2.gz SFCCOZUXSYOKNY-UHFFFAOYSA-N 0 1 424.092 4.932 40 0 HJABMN CCCC[C@@H](CC)[C@@H]1c2c(O)n(-c3ccc(C)cc3)c(O)c2ON1c1ccccc1 ZINC000102726155 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CCCC[C@@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2ON1c1ccccc1 ZINC000013752264 558864224 /nfs/dbraw/zinc/86/42/24/558864224.db2.gz NJBXYNKCLWDUAR-QQUTXWOLSA-N 0 1 406.526 4.890 40 0 HJABMN CC1CCN(C(=O)c2cc([C@@H]3CCCN(Cc4ccc(Cl)cc4)C3)no2)CC1 ZINC000019496738 558895673 /nfs/dbraw/zinc/89/56/73/558895673.db2.gz AGNLYCBCNYXFKH-GOSISDBHSA-N 0 1 401.938 4.580 40 0 HJABMN O=C(Cc1ccccc1)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccccc2F)C1 ZINC000072330461 558934896 /nfs/dbraw/zinc/93/48/96/558934896.db2.gz RUFPBGWSYMMBBG-NVQXNPDNSA-N 0 1 417.528 4.533 40 0 HJABMN O=C(N[C@H](c1nccs1)[C@@H]1CCCN(Cc2cccc(F)c2)C1)c1ccccc1 ZINC000072341438 558939706 /nfs/dbraw/zinc/93/97/06/558939706.db2.gz RRXVUHBFJQNFRY-CTNGQTDRSA-N 0 1 409.530 4.666 40 0 HJABMN CCOc1ccc(CN2CCC[C@@H]2c2ccc(Nc3cccc(C)n3)cn2)cc1CO ZINC000072353204 558949892 /nfs/dbraw/zinc/94/98/92/558949892.db2.gz SBXGEVZEQWFCDI-HSZRJFAPSA-N 0 1 418.541 4.757 40 0 HJABMN COc1ccc([C@H]2c3[nH]cnc3CCN2C(=O)c2cc(C3CC3)nc3ccccc32)cc1 ZINC000019663509 558954263 /nfs/dbraw/zinc/95/42/63/558954263.db2.gz NWIQRNGTEQFWOF-VWLOTQADSA-N 0 1 424.504 4.632 40 0 HJABMN CCn1ncc(CN2CCC[C@H]2c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)c1C ZINC000019687436 558957287 /nfs/dbraw/zinc/95/72/87/558957287.db2.gz JTNCHDMFSWPXBR-NRFANRHFSA-N 0 1 424.980 4.725 40 0 HJABMN Cn1nccc1CN1CCC[C@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 ZINC000019690291 558959654 /nfs/dbraw/zinc/95/96/54/558959654.db2.gz VXRFISBFLUQLCQ-IBGZPJMESA-N 0 1 414.475 4.804 40 0 HJABMN COc1cccc(C(=O)N2CCC[C@H](c3cc(Nc4ncccc4C)cc(C)n3)C2)c1 ZINC000072374826 558962632 /nfs/dbraw/zinc/96/26/32/558962632.db2.gz DMDHBJCZIGMUAD-FQEVSTJZSA-N 0 1 416.525 4.865 40 0 HJABMN Cc1ccc(CN2C(=O)CCc3c(C)nc([C@@H]4CCCN4C4CCCC4)nc32)cc1 ZINC000019695871 558964322 /nfs/dbraw/zinc/96/43/22/558964322.db2.gz YDGZLFMAPJXDAY-QFIPXVFZSA-N 0 1 404.558 4.652 40 0 HJABMN Cc1nc([C@@H]2CCCN2C2CCCC2)nc2c1CCC(=O)N2CCCc1ccccc1 ZINC000019695978 558964388 /nfs/dbraw/zinc/96/43/88/558964388.db2.gz DVBCTQCXUJULHE-QHCPKHFHSA-N 0 1 418.585 4.777 40 0 HJABMN Cn1cc(CN2CCC[C@@H]2c2cccc(Nc3ncccn3)n2)c2cc(F)ccc21 ZINC000072375751 558964596 /nfs/dbraw/zinc/96/45/96/558964596.db2.gz IYRWMIWPMHDKCN-OAQYLSRUSA-N 0 1 402.477 4.583 40 0 HJABMN Cc1ccc2n[nH]c(C(=O)N3CCC[C@@H]3c3cccc(Nc4cccc(C)n4)n3)c2c1 ZINC000072375897 558964903 /nfs/dbraw/zinc/96/49/03/558964903.db2.gz CFXKVZPDFSSHDX-HXUWFJFHSA-N 0 1 412.497 4.691 40 0 HJABMN c1csc([N-]c2nccc([C@H]3CCCC[N@@H+]3Cc3ccc4ncccc4c3)n2)n1 ZINC000072377994 558967097 /nfs/dbraw/zinc/96/70/97/558967097.db2.gz GTNFVYIIMFNSEP-HXUWFJFHSA-N 0 1 402.527 4.952 40 0 HJABMN CCCc1ncc(CN2CCC(Cc3cccc(Nc4ncc(C)s4)n3)CC2)cn1 ZINC000585263485 559111875 /nfs/dbraw/zinc/11/18/75/559111875.db2.gz MPOVKNZXMOPWRV-UHFFFAOYSA-N 0 1 422.602 4.787 40 0 HJABMN Cc1cc(Nc2ncccc2C)cc([C@H]2CCCN(C(=O)/C=C/c3ccco3)C2)n1 ZINC000585292698 559124327 /nfs/dbraw/zinc/12/43/27/559124327.db2.gz RCGKQJAKJCJVPP-YXBWYFRISA-N 0 1 402.498 4.849 40 0 HJABMN Cc1cc(Nc2ncccc2C)cc([C@@H]2CCCN(C(=O)/C=C/c3cccnc3)C2)n1 ZINC000585292764 559124423 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420.962 4.820 40 0 HJABMN Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 ZINC000006235007 569330189 /nfs/dbraw/zinc/33/01/89/569330189.db2.gz VMFDPJQRTDFSHS-UHFFFAOYSA-N 0 1 400.887 4.702 40 0 HJABMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000008022334 569338851 /nfs/dbraw/zinc/33/88/51/569338851.db2.gz ZRHVTRAQGGZNQG-HXUWFJFHSA-N 0 1 413.901 4.733 40 0 HJABMN CCOc1ccccc1CCCNC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000009062690 569342257 /nfs/dbraw/zinc/34/22/57/569342257.db2.gz XVVGAVHIQNWWCD-UHFFFAOYSA-N 0 1 414.977 4.700 40 0 HJABMN COc1ccccc1CN1CCC[C@H]([C@@H](NC(=O)c2ccccc2)c2nccs2)C1 ZINC000012183399 569344694 /nfs/dbraw/zinc/34/46/94/569344694.db2.gz MHLJWTHDLJMNJQ-RBBKRZOGSA-N 0 1 421.566 4.535 40 0 HJABMN O=C(N[C@@H](c1nccs1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1)C1CCCC1 ZINC000012408176 569344785 /nfs/dbraw/zinc/34/47/85/569344785.db2.gz BJZPMXNUCFTXNP-UYAOXDASSA-N 0 1 401.551 4.542 40 0 HJABMN Cc1cc(C)cc(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c1 ZINC000020241795 569349577 /nfs/dbraw/zinc/34/95/77/569349577.db2.gz PRLGPCKYTNDALC-UHFFFAOYSA-N 0 1 413.565 4.874 40 0 HJABMN Cc1ccc2nc(CO[C@H]3CN(Cc4ccc(C(F)(F)F)cc4)C[C@H]3F)[nH]c2c1 ZINC000096112315 291279482 /nfs/dbraw/zinc/27/94/82/291279482.db2.gz YIEPTGZDHRUYHX-APWZRJJASA-N 0 1 407.411 4.629 40 0 biogenic,in-vitro HJABMN O=C(CSc1ccccc1)c1cc(Br)cc(Br)c1O ZINC000001102003 557179556 /nfs/dbraw/zinc/17/95/56/557179556.db2.gz LOCMIEZKPWXLRF-UHFFFAOYSA-N 0 1 402.107 4.892 40 0 HJABMN CC1=NC(=S)N[C@@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1C(=O)OC(C)C ZINC000408604071 557524914 /nfs/dbraw/zinc/52/49/14/557524914.db2.gz DFMFHAWFKMQGFF-KRWDZBQOSA-N 0 1 424.444 4.710 40 0 HJABMN COc1ccc(-c2cc(C(=O)N3CCCCC[C@@H]3c3ccc(OC)cc3)n[nH]2)cc1 ZINC000035317073 557691832 /nfs/dbraw/zinc/69/18/32/557691832.db2.gz BLXDDUMFGWZVDS-HSZRJFAPSA-N 0 1 405.498 4.851 40 0 HJABMN Cc1nc([C@@H]2CCCN2CCc2ccccc2)ncc1C(=O)Nc1ccc(F)cc1 ZINC000019755511 558274023 /nfs/dbraw/zinc/27/40/23/558274023.db2.gz WFFLOHGXVQWMJY-QFIPXVFZSA-N 0 1 404.489 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ZINC000019133332 558845758 /nfs/dbraw/zinc/84/57/58/558845758.db2.gz NCXXANOICHALHA-FQEVSTJZSA-N 0 1 415.603 4.576 40 0 HJABMN C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5C[C@@H]4[C@@H]3C[N@H+]2C1 ZINC000070707863 558893322 /nfs/dbraw/zinc/89/33/22/558893322.db2.gz NEMWYOKGHGSVSC-PKZDXRACSA-N 0 1 415.662 4.563 40 0 HJABMN CCOc1ccc(CN2CCC(c3nnsc3-c3onc(C)c3CC)CC2)cc1 ZINC000019521798 558902827 /nfs/dbraw/zinc/90/28/27/558902827.db2.gz NFZSKMZMTLBKAS-UHFFFAOYSA-N 0 1 412.559 4.842 40 0 HJABMN COc1ccc(OC)c([C@H](O)CN2CCc3sccc3[C@@H]2c2cccs2)c1 ZINC000019551196 558915316 /nfs/dbraw/zinc/91/53/16/558915316.db2.gz UNYKOJHHYVKMAP-DYESRHJHSA-N 0 1 401.553 4.508 40 0 HJABMN Cc1c(C)n(C2CCCC2)c2ncnc(OC3CCN(Cc4ccccn4)CC3)c12 ZINC000019554583 558917540 /nfs/dbraw/zinc/91/75/40/558917540.db2.gz UVGSQCLJWYTONP-UHFFFAOYSA-N 0 1 405.546 4.602 40 0 HJABMN Cc1noc(-c2c[nH]nc2[C@@H]2CCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)c1C ZINC000019558028 558920005 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ZINC000257239547 568787361 /nfs/dbraw/zinc/78/73/61/568787361.db2.gz HPURMOUZYUNYRC-SFHVURJKSA-N 0 1 422.554 4.602 40 0 HJABMN CC(C)n1cc(CN2CCC[C@@H](c3nc4ccc(-c5cccs5)cn4n3)C2)cn1 ZINC000306127447 568890192 /nfs/dbraw/zinc/89/01/92/568890192.db2.gz FYTKSXZBOUFSAW-LJQANCHMSA-N 0 1 406.559 4.615 40 0 HJABMN CC(C)c1nc(NCc2ccccc2)cc(N2CCc3cc([C@@H](C)O)ccc3C2)n1 ZINC000329015931 568972875 /nfs/dbraw/zinc/97/28/75/568972875.db2.gz NEBWKVGRMFEKQV-GOSISDBHSA-N 0 1 402.542 4.828 40 0 HJABMN CCc1cc(N2CCc3ccc(Br)cc3C2)nc(NC2CCCC2)n1 ZINC000329062261 568975120 /nfs/dbraw/zinc/97/51/20/568975120.db2.gz WWCOKXRXZKACEO-UHFFFAOYSA-N 0 1 401.352 4.719 40 0 HJABMN Cc1nc(C2CCN(Cc3cccc(F)c3)CC2)ncc1C(=O)Nc1ccc(F)cc1 ZINC000019763949 569348959 /nfs/dbraw/zinc/34/89/59/569348959.db2.gz CIUUPNVNYHCQDI-UHFFFAOYSA-N 0 1 422.479 4.695 40 0 HJABMN CC(C)c1cc(N2CCc3cc(OC(F)(F)F)ccc3C2)nc(NC2CCCC2)n1 ZINC000328984117 571306472 /nfs/dbraw/zinc/30/64/72/571306472.db2.gz HLJHFUPPCDIXOM-UHFFFAOYSA-N 0 1 420.479 5.416 40 0 HJABMN CC[C@@H](C)Nc1nc(C(C)C)cc(N2CCc3ccc(OC(F)(F)F)cc3C2)n1 ZINC000328975456 571309140 /nfs/dbraw/zinc/30/91/40/571309140.db2.gz FKQRHEJKTZMIKY-CQSZACIVSA-N 0 1 408.468 5.272 40 0 HJABMN CC[C@H](C)Nc1nc(C(C)C)cc(N2CCc3cc(OC(F)(F)F)ccc3C2)n1 ZINC000329032256 571309534 /nfs/dbraw/zinc/30/95/34/571309534.db2.gz QNVRHCXPVOOBDQ-AWEZNQCLSA-N 0 1 408.468 5.272 40 0 HJABMN O=C(c1ccccc1)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000015675922 291280461 /nfs/dbraw/zinc/28/04/61/291280461.db2.gz LTGSFYVTVITLOY-QFIPXVFZSA-N 0 1 421.460 4.553 40 0 biogenic,in-vitro HJABMN Cc1ccc([C@@H](C)CCN2CCN(c3c(F)cccc3[C@H](O)c3cccnc3)CC2)o1 ZINC000012089607 132353992 /nfs/dbraw/zinc/35/39/92/132353992.db2.gz PDANRJHWMXIYOU-AVRWGWEMSA-N 0 1 423.532 4.520 40 0 HJABMN O=C(CSc1n[nH]c(=S)n1-c1ccccc1)Nc1c(Cl)cccc1Cl ZINC000041124531 527088400 /nfs/dbraw/zinc/08/84/00/527088400.db2.gz ACKUBDXNWQFMFQ-UHFFFAOYSA-N 0 1 411.339 4.594 40 0 HJABMN CCOc1ccccc1-c1n[nH]c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1 ZINC000408529012 557294082 /nfs/dbraw/zinc/29/40/82/557294082.db2.gz ZJDKXPYBRLONBP-UHFFFAOYSA-N 0 1 423.325 4.908 40 0 HJABMN Cc1c(Cl)cccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000408548162 557370909 /nfs/dbraw/zinc/37/09/09/557370909.db2.gz QAIFLWCGGIZWTC-UHFFFAOYSA-N 0 1 400.887 4.702 40 0 HJABMN CC(C)C(NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)C(C)C ZINC000408549356 557396064 /nfs/dbraw/zinc/39/60/64/557396064.db2.gz YDJWKOJMKASFKS-UHFFFAOYSA-N 0 1 408.951 4.551 40 0 HJABMN Fc1ccc(COc2ccc(Br)cc2CNCc2cccnc2)cc1 ZINC000008419373 557787462 /nfs/dbraw/zinc/78/74/62/557787462.db2.gz ALTQFFQDNVELJV-UHFFFAOYSA-N 0 1 401.279 4.852 40 0 HJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC[C@H](C)C3)ccc2Cl)c(C)c1 ZINC000010112561 557855623 /nfs/dbraw/zinc/85/56/23/557855623.db2.gz MQRADDSUEXVCJP-HNNXBMFYSA-N 0 1 420.962 4.630 40 0 HJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC[C@@H](C)C3)ccc2Cl)c(C)c1 ZINC000010112562 557855692 /nfs/dbraw/zinc/85/56/92/557855692.db2.gz MQRADDSUEXVCJP-OAHLLOKOSA-N 0 1 420.962 4.630 40 0 HJABMN Cc1nc([C@@H]2CCCN2C2CCCCC2)nc2c1CCC(=O)N2Cc1ccc(F)cc1 ZINC000019743118 558263613 /nfs/dbraw/zinc/26/36/13/558263613.db2.gz UTNGFMUNJHAGQH-QFIPXVFZSA-N 0 1 422.548 4.873 40 0 HJABMN Cc1nc([C@H]2CCCN2CCCc2ccccc2)ncc1C(=O)Nc1ccccc1 ZINC000019753521 558272856 /nfs/dbraw/zinc/27/28/56/558272856.db2.gz XWWMXFKFGWDFJF-HSZRJFAPSA-N 0 1 400.526 4.807 40 0 HJABMN Cc1cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)ccc1N1CCCC1=O ZINC000019933019 558311008 /nfs/dbraw/zinc/31/10/08/558311008.db2.gz JRTGQSQZUIDEOF-UHFFFAOYSA-N 0 1 422.506 4.715 40 0 HJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)N(C)C3CCCC3)ccc2Cl)c1C ZINC000020041456 558326159 /nfs/dbraw/zinc/32/61/59/558326159.db2.gz PSAROYZVMMNROJ-UHFFFAOYSA-N 0 1 420.962 4.772 40 0 HJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)C3CCCC3)ccc2Cl)cc1C ZINC000020482186 558375219 /nfs/dbraw/zinc/37/52/19/558375219.db2.gz PCUAKDOPGIWRAZ-UHFFFAOYSA-N 0 1 420.962 4.772 40 0 HJABMN O=C(N[C@@H](c1nccs1)[C@@H]1CCCN(Cc2cccc(F)c2)C1)c1ccccc1 ZINC000012408207 558399183 /nfs/dbraw/zinc/39/91/83/558399183.db2.gz RRXVUHBFJQNFRY-TZIWHRDSSA-N 0 1 409.530 4.666 40 0 HJABMN COc1ccccc1CN1CCC[C@@H]([C@H](NC(=O)c2ccccc2)c2nccs2)C1 ZINC000072341441 558939722 /nfs/dbraw/zinc/93/97/22/558939722.db2.gz MHLJWTHDLJMNJQ-IRLDBZIGSA-N 0 1 421.566 4.535 40 0 HJABMN Cn1cc(CN2CCC[C@@H]2c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)cn1 ZINC000072358132 558953875 /nfs/dbraw/zinc/95/38/75/558953875.db2.gz DVAYMWBIQPAICT-OAQYLSRUSA-N 0 1 400.448 4.762 40 0 HJABMN Cn1cc(CN2CCC[C@H]2c2cccc(Nc3ncccn3)n2)c2cc(F)ccc21 ZINC000072375752 558964612 /nfs/dbraw/zinc/96/46/12/558964612.db2.gz IYRWMIWPMHDKCN-NRFANRHFSA-N 0 1 402.477 4.583 40 0 HJABMN Cc1csc(Nc2cccc([C@@H]3CCCN3C(=O)c3[nH]nc4ccc(C)cc43)n2)n1 ZINC000072375900 558965008 /nfs/dbraw/zinc/96/50/08/558965008.db2.gz YVILCTCTHFTNBA-SFHVURJKSA-N 0 1 418.526 4.752 40 0 HJABMN Cc1nn(C)cc1-c1cc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)[nH]n1 ZINC000019718966 558982532 /nfs/dbraw/zinc/98/25/32/558982532.db2.gz JDRWJOFBYRXOLU-UHFFFAOYSA-N 0 1 414.494 4.648 40 0 HJABMN COc1cc2nc(-c3ccc(OC)c(Br)c3)[nH]c2c(Br)c1 ZINC000226343467 559273367 /nfs/dbraw/zinc/27/33/67/559273367.db2.gz FUNQACHKEUIODU-UHFFFAOYSA-N 0 1 412.081 4.772 40 0 HJABMN COC(=O)c1cc2[nH]c(-c3cccc(Br)c3)nc2c(Br)c1 ZINC000226344255 559273488 /nfs/dbraw/zinc/27/34/88/559273488.db2.gz MYZSHQJISUDMED-UHFFFAOYSA-N 0 1 410.065 4.542 40 0 HJABMN OCc1ccccc1CN(Cc1ccccc1)Cc1cccc(OC[C@@H]2CCCO2)c1 ZINC000257339335 559283482 /nfs/dbraw/zinc/28/34/82/559283482.db2.gz ZBHAIMAPXREVAP-MHZLTWQESA-N 0 1 417.549 4.939 40 0 HJABMN CN1CCN(c2ccc(NC(=O)CSCc3ccc(Cl)c(Cl)c3)cc2)CC1 ZINC000222734511 568525176 /nfs/dbraw/zinc/52/51/76/568525176.db2.gz ZRSDVTRORRPDJN-UHFFFAOYSA-N 0 1 424.397 4.617 40 0 HJABMN O=C(NCCOc1ccc2ccccc2c1)C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000223625595 568553715 /nfs/dbraw/zinc/55/37/15/568553715.db2.gz IRIRLRCVYLVLBQ-UHFFFAOYSA-N 0 1 422.956 4.900 40 0 HJABMN O=C(NCCOc1ccc2ccccc2c1)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000223625678 568553768 /nfs/dbraw/zinc/55/37/68/568553768.db2.gz OQYOHZYWIYJVEK-UHFFFAOYSA-N 0 1 422.956 4.900 40 0 HJABMN COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2cccc(OC)c2)cc1 ZINC000223646646 568554817 /nfs/dbraw/zinc/55/48/17/568554817.db2.gz ZBODSHQXWRKBHP-UHFFFAOYSA-N 0 1 419.886 4.950 40 0 HJABMN COc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c(Cl)c1Cl ZINC000224866779 568601020 /nfs/dbraw/zinc/60/10/20/568601020.db2.gz IEAAPKUKLMTPQE-UHFFFAOYSA-N 0 1 416.204 4.701 40 0 HJABMN COc1ccc(-c2csc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)cc1OC ZINC000238924234 568727287 /nfs/dbraw/zinc/72/72/87/568727287.db2.gz RFMQFFOLGYCXAB-UHFFFAOYSA-N 0 1 410.520 5.265 40 0 HJABMN O=C(c1[nH]nc2ccccc21)N1CCCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 ZINC000257215632 568780645 /nfs/dbraw/zinc/78/06/45/568780645.db2.gz CQYSOXALAZHRIX-FQEVSTJZSA-N 0 1 404.445 4.648 40 0 HJABMN Cc1cnc(Nc2cc(C)nc([C@H]3CCCN(C(=O)COc4ccccc4)C3)c2)s1 ZINC000257268707 568795176 /nfs/dbraw/zinc/79/51/76/568795176.db2.gz MMVPDYKUSITGMA-SFHVURJKSA-N 0 1 422.554 4.684 40 0 HJABMN CCCCc1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3cccc(Cl)c3)o2)n[nH]1 ZINC000257275589 568797243 /nfs/dbraw/zinc/79/72/43/568797243.db2.gz NPYYCLJGFCYEMX-HXUWFJFHSA-N 0 1 412.921 4.962 40 0 HJABMN CN1C(=O)CCC[C@H]2CN(Cc3cc(Cl)ccc3OCc3ccccc3)CC[C@H]21 ZINC000257282459 568799059 /nfs/dbraw/zinc/79/90/59/568799059.db2.gz OTVNNLYKYVESCC-SIKLNZKXSA-N 0 1 412.961 4.752 40 0 HJABMN CCCOc1ccccc1CN1CCC[C@H](c2n[nH]cc2C(=O)N2CCCCCC2)C1 ZINC000257310765 568807586 /nfs/dbraw/zinc/80/75/86/568807586.db2.gz UGLNYQQGGCSYEI-NRFANRHFSA-N 0 1 424.589 4.594 40 0 HJABMN Cc1cc(N2CCc3ccc(OC(F)(F)F)cc3C2)nc(NC2CCCCC2)n1 ZINC000329016858 568972807 /nfs/dbraw/zinc/97/28/07/568972807.db2.gz NIYQSLCKCNJILD-UHFFFAOYSA-N 0 1 406.452 4.991 40 0 HJABMN COc1ccc(OC)c([C@@H](O)CN2CCc3sccc3[C@H]2c2cccs2)c1 ZINC000248148386 569316504 /nfs/dbraw/zinc/31/65/04/569316504.db2.gz UNYKOJHHYVKMAP-UWJYYQICSA-N 0 1 401.553 4.508 40 0 HJABMN O=C(Nc1cccc(Br)c1)C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000009063276 569342393 /nfs/dbraw/zinc/34/23/93/569342393.db2.gz YMRPPHRACMQTRE-UHFFFAOYSA-N 0 1 407.739 4.953 40 0 HJABMN O=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 ZINC000020241804 569349643 /nfs/dbraw/zinc/34/96/43/569349643.db2.gz KJXVBLUYWSULFY-UHFFFAOYSA-N 0 1 419.956 4.910 40 0 HJABMN CC1(C)C[C@H](NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)c2ccccc2O1 ZINC000044918365 520547708 /nfs/dbraw/zinc/54/77/08/520547708.db2.gz YPCPQEQKPMZCLM-NRFANRHFSA-N 0 1 412.961 4.971 40 0 HJABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc(F)c2)ccc1Cl ZINC000408546555 557369655 /nfs/dbraw/zinc/36/96/55/557369655.db2.gz UJBBCFVAXXVOHF-UHFFFAOYSA-N 0 1 418.877 4.841 40 0 HJABMN CCC[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 ZINC000408547205 557370004 /nfs/dbraw/zinc/37/00/04/557370004.db2.gz WYRJCCYOOHIWDY-OAHLLOKOSA-N 0 1 408.951 4.676 40 0 HJABMN Cc1nc([C@H]2CCN(Cc3ccc(F)cc3)C2)ncc1C(=O)Nc1ccc(Cl)cc1 ZINC000019753202 558272510 /nfs/dbraw/zinc/27/25/10/558272510.db2.gz CVVBBSGWZFXDSW-KRWDZBQOSA-N 0 1 424.907 4.819 40 0 HJABMN Cc1nnc(SCc2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)[nH]1 ZINC000020293585 558354200 /nfs/dbraw/zinc/35/42/00/558354200.db2.gz WZIMRGOKWVZOMQ-UHFFFAOYSA-N 0 1 404.948 4.790 40 0 HJABMN Cc1n[nH]c(SCc2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)n1 ZINC000020293585 558354202 /nfs/dbraw/zinc/35/42/02/558354202.db2.gz WZIMRGOKWVZOMQ-UHFFFAOYSA-N 0 1 404.948 4.790 40 0 HJABMN OC1(Cn2c(C(F)(F)F)cc3cccnc32)CCN(Cc2ccccc2Cl)CC1 ZINC000012236366 558358788 /nfs/dbraw/zinc/35/87/88/558358788.db2.gz PVOPHKLDYOOJHV-UHFFFAOYSA-N 0 1 423.866 4.736 40 0 HJABMN COc1ccc(CN(C)C(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)cc1 ZINC000030946090 558746220 /nfs/dbraw/zinc/74/62/20/558746220.db2.gz SRHWQESZUAZFKL-GOSISDBHSA-N 0 1 421.368 4.873 40 0 HJABMN CCOCN(C(=O)CSc1nc2ccc(OCC)cc2[nH]1)c1c(C)cccc1C ZINC000035167665 558788682 /nfs/dbraw/zinc/78/86/82/558788682.db2.gz ZSPHVZATTPGPEB-UHFFFAOYSA-N 0 1 413.543 4.698 40 0 HJABMN CC(=O)NC1(c2ccccc2F)CCN(Cc2ccc(OC3CCCC3)cc2)CC1 ZINC000019021108 558837933 /nfs/dbraw/zinc/83/79/33/558837933.db2.gz 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O=C(N[C@@H](c1ccccn1)C1CCN(Cc2ccc(F)cc2)CC1)c1cccc(F)c1 ZINC000019400835 558883361 /nfs/dbraw/zinc/88/33/61/558883361.db2.gz BGEFAILJKYOVOP-XMMPIXPASA-N 0 1 421.491 4.743 40 0 HJABMN CC(C)c1nc([C@H](Cc2c[nH]c3ccccc23)NCc2ccccc2F)cc(=O)[nH]1 ZINC000019453492 558890721 /nfs/dbraw/zinc/89/07/21/558890721.db2.gz HCQBZRRNUAVOSW-NRFANRHFSA-N 0 1 404.489 4.587 40 0 HJABMN Cc1ncc(-c2ccncc2)c([C@H]2CCCN(Cc3cc4c(cc3Cl)OCO4)C2)n1 ZINC000072334723 558935817 /nfs/dbraw/zinc/93/58/17/558935817.db2.gz QNMYECPYXQZAPB-KRWDZBQOSA-N 0 1 422.916 4.609 40 0 HJABMN CC(C)Nc1[nH]nc2nc([C@H]3CCCN3C(=O)CCc3cccc(Cl)c3)ccc21 ZINC000072374550 558962294 /nfs/dbraw/zinc/96/22/94/558962294.db2.gz FBHAABKWEVGJDR-LJQANCHMSA-N 0 1 411.937 4.728 40 0 HJABMN Cc1c(CN2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)cnn1C ZINC000019694318 558962752 /nfs/dbraw/zinc/96/27/52/558962752.db2.gz HSKNQWROYMEECT-OAQYLSRUSA-N 0 1 424.980 4.632 40 0 HJABMN Cc1cc(C)nc(Nc2cc(C)nc([C@@H]3CCCN(C(=O)CC4CCCC4)C3)c2)n1 ZINC000072374925 558963346 /nfs/dbraw/zinc/96/33/46/558963346.db2.gz GJQUVBPBQYMWNB-HXUWFJFHSA-N 0 1 407.562 4.827 40 0 HJABMN CN(CCCC(=O)N1CCC[C@@H](c2[nH]ncc2-c2ccccc2)C1)c1ccccc1 ZINC000072380420 558968484 /nfs/dbraw/zinc/96/84/84/558968484.db2.gz IFFOGJNZTMFXIZ-OAQYLSRUSA-N 0 1 402.542 4.699 40 0 HJABMN Cc1nc([C@@H]2CCCN2Cc2cccc(F)c2)ccc1C(=O)NCc1ccc(F)cc1 ZINC000019709327 558971433 /nfs/dbraw/zinc/97/14/33/558971433.db2.gz FZMCRJUOKNPWTB-DEOSSOPVSA-N 0 1 421.491 4.935 40 0 HJABMN CC1(C)Oc2ccccc2[C@H]2O[C@H]3CC[N@@H+](Cc4cccc(C(=O)[O-])c4)C[C@@H]3C[C@@H]21 ZINC000585262336 559110882 /nfs/dbraw/zinc/11/08/82/559110882.db2.gz MJMYRERQYSEBQY-XHRGMSINSA-N 0 1 407.510 4.524 40 0 HJABMN Cc1ccc(-c2n[nH]c(CNC(=O)Nc3ccc(Cl)cc3C(F)(F)F)n2)cc1 ZINC000005001870 560620323 /nfs/dbraw/zinc/62/03/23/560620323.db2.gz ZTSXKBKKHFVQAS-UHFFFAOYSA-N 0 1 409.799 4.774 40 0 HJABMN Cc1ccc(-c2nc(CNC(=O)Nc3ccc(Cl)cc3C(F)(F)F)n[nH]2)cc1 ZINC000005001870 560620325 /nfs/dbraw/zinc/62/03/25/560620325.db2.gz ZTSXKBKKHFVQAS-UHFFFAOYSA-N 0 1 409.799 4.774 40 0 HJABMN O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCN(C2CCCC2)CC1 ZINC000004971382 560622599 /nfs/dbraw/zinc/62/25/99/560622599.db2.gz CQUHSTGYIIFITN-UHFFFAOYSA-N 0 1 411.546 4.591 40 0 HJABMN CCCC[C@H](CC)[C@H]1c2c(O)n(-c3ccc(F)cc3)c(O)c2ON1c1ccccc1 ZINC000102736291 560731800 /nfs/dbraw/zinc/73/18/00/560731800.db2.gz XMMKDNVRLXROGB-HAFPXEGZSA-N 0 1 410.489 4.721 40 0 HJABMN C[C@]12C[C@H](CC(C)(C)C1)[N@H+]([C@@H](C(=O)[O-])c1c[nH]c3cc(Br)ccc31)C2 ZINC000012322660 560779649 /nfs/dbraw/zinc/77/96/49/560779649.db2.gz UAENYAGEVSRORJ-ZLXGRDSLSA-N 0 1 405.336 4.957 40 0 HJABMN c1ccc(Oc2cccc(CN(CCCN3CCOCC3)Cc3cccnc3)c2)cc1 ZINC000013569048 560814247 /nfs/dbraw/zinc/81/42/47/560814247.db2.gz QYYTZPDMSDPERB-UHFFFAOYSA-N 0 1 417.553 4.598 40 0 HJABMN Cc1cccc(-c2n[nH]c(SCC(=O)Nc3ccc(Br)c(C)c3)n2)c1 ZINC000216028247 568462970 /nfs/dbraw/zinc/46/29/70/568462970.db2.gz UDIFFKCBAAGLIR-UHFFFAOYSA-N 0 1 417.332 4.582 40 0 HJABMN COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1 ZINC000223840327 568560470 /nfs/dbraw/zinc/56/04/70/568560470.db2.gz LQIRQTVUXAGCFV-UHFFFAOYSA-N 0 1 417.870 4.720 40 0 HJABMN CCCCc1cc(C(=O)N2CCCC[C@@H]2c2ncc(Cc3cccc(OC)c3)o2)n[nH]1 ZINC000257199593 568775918 /nfs/dbraw/zinc/77/59/18/568775918.db2.gz AAAZAUMRPMRGBK-JOCHJYFZSA-N 0 1 422.529 4.707 40 0 HJABMN O=C([O-])c1ccc(C[N@H+]2CCC[C@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)cc1 ZINC000257280586 568798701 /nfs/dbraw/zinc/79/87/01/568798701.db2.gz OLLOZPZACODKQP-IBGZPJMESA-N 0 1 410.901 4.997 40 0 HJABMN COc1ccccc1N1CCC([N@@H+](CC(=O)[O-])Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000257319567 568810193 /nfs/dbraw/zinc/81/01/93/568810193.db2.gz VTBLFHWLRNTLTR-UHFFFAOYSA-N 0 1 423.340 4.558 40 0 HJABMN CC(C)N1C=C(Cc2ccc(F)cc2)C2=C(C1)[C@@H](c1ccc(F)cc1)C(C#N)=C(N)O2 ZINC000020459291 571314649 /nfs/dbraw/zinc/31/46/49/571314649.db2.gz FADZMELJKLGBMW-QHCPKHFHSA-N 0 1 419.475 4.877 40 0 HJABMN CC1(C)C[C@@H](NC(=O)C2CCN(Cc3ccccc3Cl)CC2)c2ccccc2O1 ZINC000044918360 520516938 /nfs/dbraw/zinc/51/69/38/520516938.db2.gz 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558686077 /nfs/dbraw/zinc/68/60/77/558686077.db2.gz FZHJCDQYALJTRY-UHFFFAOYSA-N 0 1 402.991 4.769 40 0 HJABMN COC(=O)c1cc(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)ccc1Cl ZINC000039751387 558687113 /nfs/dbraw/zinc/68/71/13/558687113.db2.gz YNKYCCCIAPSYSM-UHFFFAOYSA-N 0 1 421.324 4.631 40 0 HJABMN Cc1cnccc1-c1cnc(N(C)C)nc1[C@@H]1CCCCN1Cc1ccc(F)cc1 ZINC000019239792 558858515 /nfs/dbraw/zinc/85/85/15/558858515.db2.gz HLFDRQZIEQRYPN-QFIPXVFZSA-N 0 1 405.521 4.779 40 0 HJABMN CC1CCN(C(=O)c2cc([C@H]3CCCN(Cc4ccc(Cl)cc4)C3)no2)CC1 ZINC000019496739 558895718 /nfs/dbraw/zinc/89/57/18/558895718.db2.gz AGNLYCBCNYXFKH-SFHVURJKSA-N 0 1 401.938 4.580 40 0 HJABMN CCN(C(=O)c1cn[nH]c1C1CCN(C(=O)CCC2CCCC2)CC1)c1ccccc1 ZINC000019526668 558907949 /nfs/dbraw/zinc/90/79/49/558907949.db2.gz DJECXDTVEYPHHF-UHFFFAOYSA-N 0 1 422.573 4.753 40 0 HJABMN CCOc1ccc(CN2CCC[C@H]2c2nc(N(C)C)ncc2-c2onc(C)c2C)cc1 ZINC000019533253 558913046 /nfs/dbraw/zinc/91/30/46/558913046.db2.gz ZMFCCOTVTNRFLK-NRFANRHFSA-N 0 1 421.545 4.550 40 0 HJABMN COc1cc2c(cc1OC)CN(Cc1c3cccnc3[nH]c1-c1ccc(F)cc1)CC2 ZINC000019550733 558915151 /nfs/dbraw/zinc/91/51/51/558915151.db2.gz JJNCWZBPUVVMPC-UHFFFAOYSA-N 0 1 417.484 4.945 40 0 HJABMN O=C(CC1CCCC1)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccccc2F)C1 ZINC000072330440 558934828 /nfs/dbraw/zinc/93/48/28/558934828.db2.gz SWDNPTPLKQAUPZ-OFVILXPXSA-N 0 1 409.549 4.871 40 0 HJABMN Cc1nc([C@@H]2CCCCN2CCc2ccccc2)ncc1C(=O)Nc1ccccc1F ZINC000072345447 558941863 /nfs/dbraw/zinc/94/18/63/558941863.db2.gz QJMPRDXRGBQFPK-QHCPKHFHSA-N 0 1 418.516 4.946 40 0 HJABMN CCN(CC)Cc1ccc(C(=O)N2CCCC[C@H]2c2nc3cc(C)c(C)cc3[nH]2)o1 ZINC000072346806 558943493 /nfs/dbraw/zinc/94/34/93/558943493.db2.gz GCAGXXGQIUQWFK-NRFANRHFSA-N 0 1 408.546 4.982 40 0 HJABMN Cc1ccc2n[nH]c(C(=O)N3CCC[C@@H]3c3ccc(Cc4ccccc4F)cn3)c2c1 ZINC000019688465 558957992 /nfs/dbraw/zinc/95/79/92/558957992.db2.gz JJTBAYAYFSMLJD-HSZRJFAPSA-N 0 1 414.484 4.974 40 0 HJABMN FC(F)(F)c1cccc(OCCc2cc([C@H]3CCCN3Cc3ccccn3)n[nH]2)c1 ZINC000019703692 558967743 /nfs/dbraw/zinc/96/77/43/558967743.db2.gz NGBWHQAWJNXYNW-OAQYLSRUSA-N 0 1 416.447 4.782 40 0 HJABMN Cc1nc([C@H]2CCCN2Cc2ccc(F)cc2)ccc1C(=O)NCc1ccc(F)cc1 ZINC000019709314 558971562 /nfs/dbraw/zinc/97/15/62/558971562.db2.gz NRQYYAQKVYNRLW-XMMPIXPASA-N 0 1 421.491 4.935 40 0 HJABMN Cc1ccc(C(=O)N[C@@H]2c3ccccc3[C@@H]3CN(Cc4ccc(F)cc4F)C[C@@H]32)o1 ZINC000585109656 559029492 /nfs/dbraw/zinc/02/94/92/559029492.db2.gz HRUGRZVUVTZFHP-SXWKCWPCSA-N 0 1 408.448 4.567 40 0 HJABMN CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCN(Cc2ccccc2Cl)C1 ZINC000585165356 559066443 /nfs/dbraw/zinc/06/64/43/559066443.db2.gz FTENZSJDWILLJD-FQEVSTJZSA-N 0 1 422.960 4.715 40 0 HJABMN CCN(CC)C(=O)C[C@@H]1CC2(CCN(Cc3csc(C)n3)CC2)c2ccccc21 ZINC000096053041 559092911 /nfs/dbraw/zinc/09/29/11/559092911.db2.gz HBOKSSHEAXMWJC-LJQANCHMSA-N 0 1 411.615 4.731 40 0 HJABMN CCOc1ccc(CN2CCC(Cc3cccc(Nc4ncc(C)s4)n3)CC2)cn1 ZINC000585263263 559111961 /nfs/dbraw/zinc/11/19/61/559111961.db2.gz SYHFDPWURRZHKL-UHFFFAOYSA-N 0 1 423.586 4.839 40 0 HJABMN Cc1ccc(C)c(NC(=O)C[N@H+]2CCC[C@H]2Cc2c3ccccc3sc2C(=O)[O-])c1 ZINC000585266038 559112616 /nfs/dbraw/zinc/11/26/16/559112616.db2.gz NSNJHNHIFUGXDV-KRWDZBQOSA-N 0 1 422.550 4.862 40 0 HJABMN Cc1cc2nc(-c3ccc(I)cc3)[nH]c2c(Br)c1 ZINC000226343226 559273315 /nfs/dbraw/zinc/27/33/15/559273315.db2.gz UYANCTANTGDLAN-UHFFFAOYSA-N 0 1 413.056 4.905 40 0 HJABMN COC(=O)c1ccc(-c2nc3cc(Br)cc(Br)c3[nH]2)cc1 ZINC000226343972 559273457 /nfs/dbraw/zinc/27/34/57/559273457.db2.gz LBEAOECSSGEQGZ-UHFFFAOYSA-N 0 1 410.065 4.542 40 0 HJABMN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102702856 560732025 /nfs/dbraw/zinc/73/20/25/560732025.db2.gz XDFUWSLMORUIPV-KMDXXIMOSA-N 0 1 412.489 4.663 40 0 HJABMN COc1ccc(-c2n[nH]c(SCC(=O)Nc3cccc(Cl)c3Cl)n2)cc1 ZINC000006154693 560739671 /nfs/dbraw/zinc/73/96/71/560739671.db2.gz PYIBLZGXFKYQAK-UHFFFAOYSA-N 0 1 409.298 4.518 40 0 HJABMN COc1c(Br)cc(Br)cc1CNCc1ccc(F)cc1 ZINC000008469524 560755303 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ZINC000012017545 569399382 /nfs/dbraw/zinc/39/93/82/569399382.db2.gz VXIZPLTWUXWILF-HSALFYBXSA-N 0 1 424.909 4.761 40 0 HJABMN Cc1ccccc1N1O[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]1c1cccs1 ZINC000012017548 569399450 /nfs/dbraw/zinc/39/94/50/569399450.db2.gz QZCDVQBDBIBHHP-HSALFYBXSA-N 0 1 424.909 4.761 40 0 HJABMN CC(C)c1cc(N2CCc3cc(Br)ccc3C2)nc(NC2CCCC2)n1 ZINC000328968017 571306421 /nfs/dbraw/zinc/30/64/21/571306421.db2.gz CWWYKRWSYPIDNF-UHFFFAOYSA-N 0 1 415.379 5.280 40 0 HJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3F)ccc2Cl)cc1 ZINC000408543497 557360608 /nfs/dbraw/zinc/36/06/08/557360608.db2.gz DUQDSVVZBVHXBO-UHFFFAOYSA-N 0 1 418.877 4.841 40 0 HJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC(C)CC3)ccc2Cl)cc1C ZINC000408549381 557396301 /nfs/dbraw/zinc/39/63/01/557396301.db2.gz YPXPZQACVHTJIQ-UHFFFAOYSA-N 0 1 420.962 4.630 40 0 HJABMN O=C(N[C@@H](c1nccs1)[C@H]1CCCN(Cc2ccccc2F)C1)c1ccccc1 ZINC000012408205 558399227 /nfs/dbraw/zinc/39/92/27/558399227.db2.gz JUNUIEZXUONSIU-PZJWPPBQSA-N 0 1 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