smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1cc2ccccc2c(C[NH+]2CCC(c3nnc4ccccn43)CC2)c1[O-] ZINC000016873784 963126060 /nfs/dbraw/zinc/12/60/60/963126060.db2.gz IAUYWMFLNCMWFJ-UHFFFAOYSA-N 0 3 416.481 3.754 20 10 HHCDHN COCCn1c(C)c(C)c2cc(C(=O)Nc3cccc(CN4CC[C@H](O)C4)c3)ccc21 ZINC000552518176 1012536368 /nfs/dbraw/zinc/53/63/68/1012536368.db2.gz VWOOTTLSJQZPMS-QFIPXVFZSA-N 0 3 421.541 3.723 20 10 HHCDHN CCN1CCN(c2ccc(NC(=O)N3CCOc4cc(N(C)C)ccc43)c(C)c2)CC1 ZINC000542058152 1012974101 /nfs/dbraw/zinc/97/41/01/1012974101.db2.gz IRRAGBHPNOHCGF-UHFFFAOYSA-N 0 3 423.561 3.634 20 10 HHCDHN CCOC(=O)c1c(NC(=O)CCN2C[C@H](O)C[C@H]2C)sc(C)c1-c1ccccc1 ZINC000761105528 1075429868 /nfs/dbraw/zinc/42/98/68/1075429868.db2.gz OEDGLFNAFHGREM-RHSMWYFYSA-N 0 3 416.543 3.684 20 10 HHCDHN COc1cc(Cl)cc(CN(C)[C@@H](CO)c2cccc(Br)c2)c1O ZINC000761206246 1075593600 /nfs/dbraw/zinc/59/36/00/1075593600.db2.gz UQJXDCLAUYJAEC-HNNXBMFYSA-N 0 3 400.700 3.982 20 10 HHCDHN Cc1cc(O)c(CN2CCC(NS(=O)(=O)c3ccc(F)cc3)CC2)cc1C(C)C ZINC000302936712 971406317 /nfs/dbraw/zinc/40/63/17/971406317.db2.gz JLQLROXIRFAIJI-UHFFFAOYSA-N 0 3 420.550 3.906 20 10 HHCDHN Cc1cc(C(=O)NC[C@@H](C)CN2CCN(C)CC2)c(C)n1-c1cccc(C(C)C)c1 ZINC000303583573 971875727 /nfs/dbraw/zinc/87/57/27/971875727.db2.gz RUYUCVDZCZJTPA-LJQANCHMSA-N 0 3 410.606 3.831 20 10 HHCDHN CCN(CC)c1ccc(CNC(=O)c2ccc(N3CCN(C(C)C)CC3)cc2)cc1 ZINC000195742503 969994761 /nfs/dbraw/zinc/99/47/61/969994761.db2.gz PADOGPVLLNVBNG-UHFFFAOYSA-N 0 3 408.590 3.993 20 10 HHCDHN Cc1c2ccccc2n(C)c1CNC(=O)NC[C@@H]1CN(Cc2ccccc2)CCCO1 ZINC000472190589 993230051 /nfs/dbraw/zinc/23/00/51/993230051.db2.gz NJQWZBIVKZDPNL-OAQYLSRUSA-N 0 3 420.557 3.577 20 10 HHCDHN COCCn1c(C)c(C)c2cc(C(=O)N(CCN(C)C)Cc3ccccn3)ccc21 ZINC000500750470 1003936403 /nfs/dbraw/zinc/93/64/03/1003936403.db2.gz UNXFRFRCRMZOPK-UHFFFAOYSA-N 0 3 408.546 3.504 20 10 HHCDHN NC(=O)[C@@H](Cc1ccc(Cl)cc1)N[C@H]1CCCN(c2ccc(OC(F)F)cc2)C1 ZINC000760580647 1072712795 /nfs/dbraw/zinc/71/27/95/1072712795.db2.gz SCLXNDXRLYOAAE-QFBILLFUSA-N 0 3 423.891 3.596 20 10 HHCDHN Cc1cc(Br)ccc1C(=O)N1CCC([NH2+]Cc2ccccc2[O-])CC1 ZINC000760862925 1074456177 /nfs/dbraw/zinc/45/61/77/1074456177.db2.gz DKUKXDFXXJSJJY-UHFFFAOYSA-N 0 3 403.320 3.858 20 10 HHCDHN COc1cc(Cl)cc(CN2CCC[C@@H](C(=O)Nc3ccc(Cl)cn3)C2)c1O ZINC000761192647 1075577033 /nfs/dbraw/zinc/57/70/33/1075577033.db2.gz WLYPHPZUBLROQP-GFCCVEGCSA-N 0 3 410.301 3.953 20 10 HHCDHN COc1cc(Cl)cc(C[N@@H+]2CCC[C@@H](C(=O)Nc3ccc(Cl)cn3)C2)c1[O-] ZINC000761192647 1075577037 /nfs/dbraw/zinc/57/70/37/1075577037.db2.gz WLYPHPZUBLROQP-GFCCVEGCSA-N 0 3 410.301 3.953 20 10 HHCDHN COc1cc(Cl)cc(C[N@H+]2CCC[C@@H](C(=O)Nc3ccc(Cl)cn3)C2)c1[O-] ZINC000761192647 1075577042 /nfs/dbraw/zinc/57/70/42/1075577042.db2.gz WLYPHPZUBLROQP-GFCCVEGCSA-N 0 3 410.301 3.953 20 10 HHCDHN CCN(CC(F)(F)F)C(=O)[C@@H]1CCC[N@H+](Cc2cc(Cl)cc(OC)c2[O-])C1 ZINC000761201035 1075586696 /nfs/dbraw/zinc/58/66/96/1075586696.db2.gz CQLDPNBFQPQQLQ-GFCCVEGCSA-N 0 3 408.848 3.677 20 10 HHCDHN CCN(CC(F)(F)F)C(=O)[C@@H]1CCC[N@@H+](Cc2cc(Cl)cc(OC)c2[O-])C1 ZINC000761201035 1075586699 /nfs/dbraw/zinc/58/66/99/1075586699.db2.gz CQLDPNBFQPQQLQ-GFCCVEGCSA-N 0 3 408.848 3.677 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+]C[C@H](CO)Cc2ccc(OC(F)(F)F)cc2)c1[O-] ZINC000761214848 1075619290 /nfs/dbraw/zinc/61/92/90/1075619290.db2.gz FVOTWCWRYSQNAJ-CYBMUJFWSA-N 0 3 419.827 3.894 20 10 HHCDHN COc1cc(C[NH2+][C@H]2CCCN(c3ccc(OC(F)F)cc3)C2)c([N+](=O)[O-])cc1[O-] ZINC000237427547 970284117 /nfs/dbraw/zinc/28/41/17/970284117.db2.gz AYJYZFSMNONIHC-AWEZNQCLSA-N 0 3 423.416 3.669 20 10 HHCDHN COCCn1c(C)c(C)c2cc(C(=O)NCCCCN3C[C@@H](C)O[C@@H](C)C3)ccc21 ZINC000434786815 980398057 /nfs/dbraw/zinc/39/80/57/980398057.db2.gz IMKUVCFMJVOFHC-HDICACEKSA-N 0 3 415.578 3.524 20 10 HHCDHN COc1ccc2c(c1)c1c(n2CC(=O)N(CCN(C)C)Cc2ccco2)CCCC1 ZINC001126916588 1074019393 /nfs/dbraw/zinc/01/93/93/1074019393.db2.gz PIEUIZHJGVDRTH-UHFFFAOYSA-N 0 3 409.530 3.712 20 10 HHCDHN COc1cc(Cl)cc(CN2CCC(C(=O)NCc3ccc(F)cc3)CC2)c1O ZINC000761191838 1075579256 /nfs/dbraw/zinc/57/92/56/1075579256.db2.gz XONMQEZGUQEEFQ-UHFFFAOYSA-N 0 3 406.885 3.722 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+]C[C@H](c2ccccc2Cl)N2CCOCC2)c1[O-] ZINC000761198848 1075581186 /nfs/dbraw/zinc/58/11/86/1075581186.db2.gz WACRJHJGKUZJNP-GOSISDBHSA-N 0 3 411.329 3.871 20 10 HHCDHN Cc1cc(C(=O)N(C)CCCN2CCN(C)CC2)c(C)n1-c1cccc(C(C)C)c1 ZINC000303521182 971822093 /nfs/dbraw/zinc/82/20/93/971822093.db2.gz QCAIAQDACLWNPP-UHFFFAOYSA-N 0 3 410.606 3.927 20 10 HHCDHN CCOC(=O)c1cnn2c1[nH]c(CN[C@@H](c1ccc(F)cc1)C(C)(C)C)cc2=O ZINC000108856162 969426861 /nfs/dbraw/zinc/42/68/61/969426861.db2.gz SDXTVIVNEHDEFL-SFHVURJKSA-N 0 3 400.454 3.628 20 10 HHCDHN COc1cccc(CN[C@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)c1O ZINC000237421239 970282686 /nfs/dbraw/zinc/28/26/86/970282686.db2.gz JAIKQILLSUMKNE-QGZVFWFLSA-N 0 3 408.420 3.873 20 10 HHCDHN O=C1CN(Cc2cc(Cl)ccc2O)C(=O)N1C[C@H](c1cccs1)N1CCCC1 ZINC000760942343 1074703460 /nfs/dbraw/zinc/70/34/60/1074703460.db2.gz FFECWLLCGFFXPB-MRXNPFEDSA-N 0 3 419.934 3.708 20 10 HHCDHN C[N@@H+](Cc1ccccc1[O-])C[C@@H](O)COc1ccc(Cl)cc1Br ZINC000303402217 971684113 /nfs/dbraw/zinc/68/41/13/971684113.db2.gz RWBPNWQOOOBAAM-CQSZACIVSA-N 0 3 400.700 3.680 20 10 HHCDHN C[N@H+](Cc1ccccc1[O-])C[C@@H](O)COc1ccc(Cl)cc1Br ZINC000303402217 971684118 /nfs/dbraw/zinc/68/41/18/971684118.db2.gz RWBPNWQOOOBAAM-CQSZACIVSA-N 0 3 400.700 3.680 20 10 HHCDHN CCOC(=O)c1cnn2c1[nH]c(CN[C@H](c1ccc(F)cc1)C(C)(C)C)cc2=O ZINC000108856165 969426836 /nfs/dbraw/zinc/42/68/36/969426836.db2.gz SDXTVIVNEHDEFL-GOSISDBHSA-N 0 3 400.454 3.628 20 10 HHCDHN COc1ccc(N2CCC(NC(=O)NC[C@@H](c3ccccc3)N3CCCC3)CC2)cc1 ZINC000110425077 969666881 /nfs/dbraw/zinc/66/68/81/969666881.db2.gz FWBXTHSKAYLHHL-DEOSSOPVSA-N 0 3 422.573 3.800 20 10 HHCDHN CN(C)c1ccc(CNC(=O)[C@@]2(C(F)(F)F)CCN(Cc3ccccc3)C2)cc1 ZINC000116204227 969880608 /nfs/dbraw/zinc/88/06/08/969880608.db2.gz OYGWERZGBOSGEG-OAQYLSRUSA-N 0 3 405.464 3.823 20 10 HHCDHN CC(C)N1CCc2c(c3ccccc3n2CC(=O)NC[C@@H](c2ccsc2)N(C)C)C1 ZINC000443953239 986160911 /nfs/dbraw/zinc/16/09/11/986160911.db2.gz RPSDFULGHPBSJW-QHCPKHFHSA-N 0 3 424.614 3.888 20 10 HHCDHN Cc1c2ccccc2n(C)c1CNC(=O)N1CC[C@@H](CN(C)Cc2cccnc2)C1 ZINC000472232854 993261306 /nfs/dbraw/zinc/26/13/06/993261306.db2.gz ZMWFXWRXWOTRSI-FQEVSTJZSA-N 0 3 405.546 3.545 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+][C@@H]2CCc3nnc(-c4ccc(F)cc4)n3C2)c1[O-] ZINC000761216764 1075632965 /nfs/dbraw/zinc/63/29/65/1075632965.db2.gz RADHASFTTYMWJC-MRXNPFEDSA-N 0 3 402.857 3.556 20 10 HHCDHN CCc1ccccc1NC(=O)CN1CCN(Cc2c(O)ccc3ccccc32)CC1 ZINC000020666192 963392273 /nfs/dbraw/zinc/39/22/73/963392273.db2.gz GZNAPIRBXMNTPF-UHFFFAOYSA-N 0 3 403.526 3.864 20 10 HHCDHN CCc1ccccc1NC(=O)CN1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000020666192 963392279 /nfs/dbraw/zinc/39/22/79/963392279.db2.gz GZNAPIRBXMNTPF-UHFFFAOYSA-N 0 3 403.526 3.864 20 10 HHCDHN CC(=O)Nc1ccc(CNCc2ccc(N3CCOCC3)cc2C(F)(F)F)cc1 ZINC000048745170 964050393 /nfs/dbraw/zinc/05/03/93/964050393.db2.gz IDVUZFCEAGXXAH-UHFFFAOYSA-N 0 3 407.436 3.790 20 10 HHCDHN COc1cccc([C@H](CNC(=O)NCc2ccc3c(c2)CCCN3C)N2CCCC2)c1 ZINC000195741026 969994025 /nfs/dbraw/zinc/99/40/25/969994025.db2.gz UARBLJZBOZWVHL-DEOSSOPVSA-N 0 3 422.573 3.714 20 10 HHCDHN Cc1cc(=O)n2nc(CN(Cc3ccccc3O)[C@@H](C)c3ccccc3)sc2n1 ZINC000216486290 970075470 /nfs/dbraw/zinc/07/54/70/970075470.db2.gz OZMMGXHYLLBDDY-INIZCTEOSA-N 0 3 406.511 3.928 20 10 HHCDHN COCCn1c(C)c(C)c2cc(C(=O)NCCCCN3C[C@H](C)O[C@@H](C)C3)ccc21 ZINC000434786823 980398269 /nfs/dbraw/zinc/39/82/69/980398269.db2.gz IMKUVCFMJVOFHC-ROUUACIJSA-N 0 3 415.578 3.524 20 10 HHCDHN COc1ccc2c(c1)C[C@H](N1CCN(c3ccc(OCc4cccnc4)cc3)CC1)C2 ZINC001168292118 1072448052 /nfs/dbraw/zinc/44/80/52/1072448052.db2.gz RBMRXZUKPGDVOT-XMMPIXPASA-N 0 3 415.537 3.959 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+]Cc2cc(Br)c3c(c2)OCCO3)c1[O-] ZINC000761197987 1075585959 /nfs/dbraw/zinc/58/59/59/1075585959.db2.gz JWKDBNUHDRBZMZ-UHFFFAOYSA-N 0 3 414.683 3.878 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+]C[C@@H](c2cccc(Cl)c2)N2CCOCC2)c1[O-] ZINC000761208342 1075604167 /nfs/dbraw/zinc/60/41/67/1075604167.db2.gz ZAMFZCPMQMLCFA-SFHVURJKSA-N 0 3 411.329 3.871 20 10 HHCDHN Fc1ccc(N2CCN(c3cc(CNCc4ccc5c(c4)CCO5)ccn3)CC2)cc1 ZINC000054175784 965409345 /nfs/dbraw/zinc/40/93/45/965409345.db2.gz WDCHJBJLLHYNDH-UHFFFAOYSA-N 0 3 418.516 3.772 20 10 HHCDHN COc1cccc([C@@H](CNC(=O)NCc2ccc(N(C)C)c(F)c2)N2CCCC2)c1 ZINC000195741013 969994099 /nfs/dbraw/zinc/99/40/99/969994099.db2.gz QGXKMYJSCVBCCY-JOCHJYFZSA-N 0 3 414.525 3.537 20 10 HHCDHN CCN1CCN(c2cccc(NC(=O)NCc3c(C)c4ccccc4n3C)c2)CC1 ZINC000468004561 985655181 /nfs/dbraw/zinc/65/51/81/985655181.db2.gz MNJSKZQYELORHS-UHFFFAOYSA-N 0 3 405.546 3.950 20 10 HHCDHN Cc1c2ccccc2n(C)c1CNC(=O)N1CC[C@H](CN(C)Cc2cccnc2)C1 ZINC000472232856 993261564 /nfs/dbraw/zinc/26/15/64/993261564.db2.gz ZMWFXWRXWOTRSI-HXUWFJFHSA-N 0 3 405.546 3.545 20 10 HHCDHN COc1cccc(CN(CCN(C)C)C(=O)NCc2c(C)c3ccccc3n2C)c1 ZINC000472232904 993261913 /nfs/dbraw/zinc/26/19/13/993261913.db2.gz NVNBWHYMMCXWSM-UHFFFAOYSA-N 0 3 408.546 3.769 20 10 HHCDHN CN(C)c1ccc2c(c1)OCCN2C(=O)[C@@H]1CN(Cc2ccccc2)CCC1(F)F ZINC000513683337 1005080796 /nfs/dbraw/zinc/08/07/96/1005080796.db2.gz JKLMUSVYBWZAMB-IBGZPJMESA-N 0 3 415.484 3.635 20 10 HHCDHN COc1ccc2c(c1)C[C@@H](N1CCN(c3ccc(OCc4cccnc4)cc3)CC1)C2 ZINC001168292115 1072448037 /nfs/dbraw/zinc/44/80/37/1072448037.db2.gz RBMRXZUKPGDVOT-DEOSSOPVSA-N 0 3 415.537 3.959 20 10 HHCDHN NC(=O)[C@H](Cc1ccc(Cl)cc1)N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1 ZINC000760580641 1072712467 /nfs/dbraw/zinc/71/24/67/1072712467.db2.gz SCLXNDXRLYOAAE-APWZRJJASA-N 0 3 423.891 3.596 20 10 HHCDHN CCOC(=O)c1c(NC(=O)CCN2C[C@@H](O)C[C@@H]2C)sc(C)c1-c1ccccc1 ZINC000761105532 1075429897 /nfs/dbraw/zinc/42/98/97/1075429897.db2.gz OEDGLFNAFHGREM-YOEHRIQHSA-N 0 3 416.543 3.684 20 10 HHCDHN COc1cc(Cl)cc(CN2CCC(C(=O)NCc3ccc(C)cc3)CC2)c1O ZINC000761196014 1075583520 /nfs/dbraw/zinc/58/35/20/1075583520.db2.gz RWUBDMSJQCHSHX-UHFFFAOYSA-N 0 3 402.922 3.891 20 10 HHCDHN COc1cc(Cl)cc(CN(C)[C@H](CO)c2cccc(Br)c2)c1O ZINC000761206248 1075593590 /nfs/dbraw/zinc/59/35/90/1075593590.db2.gz UQJXDCLAUYJAEC-OAHLLOKOSA-N 0 3 400.700 3.982 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+]C[C@@H](CO)Cc2ccc(OC(F)(F)F)cc2)c1[O-] ZINC000761214857 1075619682 /nfs/dbraw/zinc/61/96/82/1075619682.db2.gz FVOTWCWRYSQNAJ-ZDUSSCGKSA-N 0 3 419.827 3.894 20 10 HHCDHN CCN1CCN([C@H](C)CNC(=O)c2cc(C)n(-c3cccc(C(C)C)c3)c2C)CC1 ZINC000303632717 971913035 /nfs/dbraw/zinc/91/30/35/971913035.db2.gz UGSBFHZMURIZCU-HXUWFJFHSA-N 0 3 410.606 3.973 20 10 HHCDHN C[C@H](c1ccccc1)N1CC[C@H](NC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)C1 ZINC000108810115 969421755 /nfs/dbraw/zinc/42/17/55/969421755.db2.gz AOTYZQWUZGQZEW-OFNKIYASSA-N 0 3 422.573 3.500 20 10 HHCDHN CCCN(CC(=O)N1CCC[C@@H]1c1ccc(OC)cc1OC)Cc1ccccc1O ZINC000110738513 969715962 /nfs/dbraw/zinc/71/59/62/969715962.db2.gz ATSICGCWUSUHQT-OAQYLSRUSA-N 0 3 412.530 3.985 20 10 HHCDHN Cc1nn(-c2ccc(F)cc2F)c(C)c1CNCc1ccc(N2CCOCC2)cc1 ZINC000139985362 970057690 /nfs/dbraw/zinc/05/76/90/970057690.db2.gz AWOKFCSJIKQGBR-UHFFFAOYSA-N 0 3 412.484 3.894 20 10 HHCDHN COc1ccc(N2CCN(CCCNCc3coc(-c4ccccc4)n3)CC2)cc1 ZINC000237275042 970253181 /nfs/dbraw/zinc/25/31/81/970253181.db2.gz XITHSKKVQHDYNR-UHFFFAOYSA-N 0 3 406.530 3.652 20 10 HHCDHN COCCn1c(C)c(C)c2cc(C(=O)NCCCCN3C[C@@H](C)O[C@H](C)C3)ccc21 ZINC000434786820 980398132 /nfs/dbraw/zinc/39/81/32/980398132.db2.gz IMKUVCFMJVOFHC-QZTJIDSGSA-N 0 3 415.578 3.524 20 10 HHCDHN Cc1c(NC(=O)CC[N@@H+](Cc2ccccc2[O-])C[C@H]2CCCO2)cccc1[N+](=O)[O-] ZINC000303351919 971651580 /nfs/dbraw/zinc/65/15/80/971651580.db2.gz HKNJXNVPOAXWMR-GOSISDBHSA-N 0 3 413.474 3.619 20 10 HHCDHN Cc1c(NC(=O)CC[N@H+](Cc2ccccc2[O-])C[C@H]2CCCO2)cccc1[N+](=O)[O-] ZINC000303351919 971651585 /nfs/dbraw/zinc/65/15/85/971651585.db2.gz HKNJXNVPOAXWMR-GOSISDBHSA-N 0 3 413.474 3.619 20 10 HHCDHN CCN(CC)c1ccc(CNCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000017317609 963184908 /nfs/dbraw/zinc/18/49/08/963184908.db2.gz XRUPJSDYYNEEIS-UHFFFAOYSA-N 0 3 415.603 3.997 20 10 HHCDHN S=C(NCc1ccc(N2CCCC2)cc1)NC1CCN(Cc2ccccc2)CC1 ZINC000063148481 966762365 /nfs/dbraw/zinc/76/23/65/966762365.db2.gz DEKJUQYVFDQJCH-UHFFFAOYSA-N 0 3 408.615 3.916 20 10 HHCDHN Cc1cccc(CNCc2ccc(N3CCN(c4ncccn4)CC3)c(F)c2)c1C ZINC000139821299 970048268 /nfs/dbraw/zinc/04/82/68/970048268.db2.gz XJPJRUQFDZERDF-UHFFFAOYSA-N 0 3 405.521 3.849 20 10 HHCDHN Cc1ccc(CNCc2ccc(N3CCN(c4ncccn4)CC3)c(F)c2)cc1C ZINC000139821445 970048597 /nfs/dbraw/zinc/04/85/97/970048597.db2.gz MMNVIIQGXFZADV-UHFFFAOYSA-N 0 3 405.521 3.849 20 10 HHCDHN CC(C)(C)OC(=O)c1ccc(CNCc2ccc(N3CCOCC3)c(F)c2)cc1 ZINC000236809985 970175790 /nfs/dbraw/zinc/17/57/90/970175790.db2.gz KYEHQLGDMGKBEJ-UHFFFAOYSA-N 0 3 400.494 3.907 20 10 HHCDHN COc1ccc(N2CCN(CCCNCc3csc(C(C)(C)C)n3)CC2)cc1 ZINC000237273347 970252611 /nfs/dbraw/zinc/25/26/11/970252611.db2.gz JDDFRYKMTRKAFI-UHFFFAOYSA-N 0 3 402.608 3.751 20 10 HHCDHN COCCn1c(C)c(C)c2cc(C(=O)NC[C@@H](Cc3ccccc3)N(C)C)ccc21 ZINC000484917566 997292647 /nfs/dbraw/zinc/29/26/47/997292647.db2.gz OUQQGXXNFOEUMW-JOCHJYFZSA-N 0 3 407.558 3.807 20 10 HHCDHN COc1cc(OC)cc(N2CCCN(Cc3cc(Cl)cc(OC)c3O)CC2)c1 ZINC000761203195 1075594773 /nfs/dbraw/zinc/59/47/73/1075594773.db2.gz KUCOUQPVGSHDSO-UHFFFAOYSA-N 0 3 406.910 3.784 20 10 HHCDHN COc1cc(OC)cc(N2CCC[N@H+](Cc3cc(Cl)cc(OC)c3[O-])CC2)c1 ZINC000761203195 1075594775 /nfs/dbraw/zinc/59/47/75/1075594775.db2.gz KUCOUQPVGSHDSO-UHFFFAOYSA-N 0 3 406.910 3.784 20 10 HHCDHN COc1cc(OC)cc(N2CCC[N@@H+](Cc3cc(Cl)cc(OC)c3[O-])CC2)c1 ZINC000761203195 1075594780 /nfs/dbraw/zinc/59/47/80/1075594780.db2.gz KUCOUQPVGSHDSO-UHFFFAOYSA-N 0 3 406.910 3.784 20 10 HHCDHN Cc1c(NC(=O)CC[N@@H+](Cc2ccccc2[O-])C[C@@H]2CCCO2)cccc1[N+](=O)[O-] ZINC000303351922 971651440 /nfs/dbraw/zinc/65/14/40/971651440.db2.gz HKNJXNVPOAXWMR-SFHVURJKSA-N 0 3 413.474 3.619 20 10 HHCDHN Cc1c(NC(=O)CC[N@H+](Cc2ccccc2[O-])C[C@@H]2CCCO2)cccc1[N+](=O)[O-] ZINC000303351922 971651446 /nfs/dbraw/zinc/65/14/46/971651446.db2.gz HKNJXNVPOAXWMR-SFHVURJKSA-N 0 3 413.474 3.619 20 10 HHCDHN CN(C)Cc1cccc(C(=O)NCc2ccc(N3CCOCC3)cc2C(F)(F)F)c1 ZINC000303900467 972437218 /nfs/dbraw/zinc/43/72/18/972437218.db2.gz QLYLGDBSCJTZFV-UHFFFAOYSA-N 0 3 421.463 3.534 20 10 HHCDHN CN(C)c1ccc(CNCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)cc1F ZINC000058474703 965746742 /nfs/dbraw/zinc/74/67/42/965746742.db2.gz QDDUACWPJWCPRT-UHFFFAOYSA-N 0 3 410.493 3.743 20 10 HHCDHN Cc1cc(=O)n2nc(CN(Cc3ccccc3O)[C@H](C)c3ccccc3)sc2n1 ZINC000216486339 970075686 /nfs/dbraw/zinc/07/56/86/970075686.db2.gz OZMMGXHYLLBDDY-MRXNPFEDSA-N 0 3 406.511 3.928 20 10 HHCDHN c1ccc(OCCOc2ccc(CNCc3ccc(N4CCOCC4)cc3)cn2)cc1 ZINC000236738143 970166300 /nfs/dbraw/zinc/16/63/00/970166300.db2.gz APZBQVOEZYZSGC-UHFFFAOYSA-N 0 3 419.525 3.666 20 10 HHCDHN [O-]c1ccc(Br)cc1C[NH2+]C[C@H]1CN(Cc2ccccc2)CCCO1 ZINC000390867058 972832323 /nfs/dbraw/zinc/83/23/23/972832323.db2.gz NQLHWFXEVCFEOB-IBGZPJMESA-N 0 3 405.336 3.535 20 10 HHCDHN CC(C)N1CCc2c(c3ccccc3n2CC(=O)NC[C@@H](c2cccs2)N(C)C)C1 ZINC000443919049 986122358 /nfs/dbraw/zinc/12/23/58/986122358.db2.gz HMZOIXARJPUBDX-QFIPXVFZSA-N 0 3 424.614 3.888 20 10 HHCDHN COCCn1c(C)c(C)c2cc(C(=O)N[C@@H]3CN(C)C[C@@H]3c3ccccc3)ccc21 ZINC000497403434 1001341167 /nfs/dbraw/zinc/34/11/67/1001341167.db2.gz HDJIYAAXFGCXHY-DHIUTWEWSA-N 0 3 405.542 3.732 20 10 HHCDHN CCN(CC)c1ccc(CNCc2ccccc2CS(=O)(=O)NC(C)C)cc1 ZINC000729678927 1071797929 /nfs/dbraw/zinc/79/79/29/1071797929.db2.gz MWQAUDPKABCEOU-UHFFFAOYSA-N 0 3 403.592 3.650 20 10 HHCDHN CCN(CC(F)(F)F)C(=O)[C@H]1CCC[N@H+](Cc2cc(Cl)cc(OC)c2[O-])C1 ZINC000761201041 1075586731 /nfs/dbraw/zinc/58/67/31/1075586731.db2.gz CQLDPNBFQPQQLQ-LBPRGKRZSA-N 0 3 408.848 3.677 20 10 HHCDHN CCN(CC(F)(F)F)C(=O)[C@H]1CCC[N@@H+](Cc2cc(Cl)cc(OC)c2[O-])C1 ZINC000761201041 1075586732 /nfs/dbraw/zinc/58/67/32/1075586732.db2.gz CQLDPNBFQPQQLQ-LBPRGKRZSA-N 0 3 408.848 3.677 20 10 HHCDHN COc1cc(Cl)cc(CN[C@H]2CCN(c3ccc(C(F)(F)F)cc3)C2=O)c1O ZINC000761205616 1075595958 /nfs/dbraw/zinc/59/59/58/1075595958.db2.gz HEPKBULSCGOIDU-HNNXBMFYSA-N 0 3 414.811 3.968 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+][C@H]2CCN(c3ccc(C(F)(F)F)cc3)C2=O)c1[O-] ZINC000761205616 1075595961 /nfs/dbraw/zinc/59/59/61/1075595961.db2.gz HEPKBULSCGOIDU-HNNXBMFYSA-N 0 3 414.811 3.968 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+][C@H]2CC(=O)N(C)[C@H]2c2ccc(Cl)c(F)c2)c1[O-] ZINC000761214221 1075628192 /nfs/dbraw/zinc/62/81/92/1075628192.db2.gz AGGQYNQLHDDCJF-YJBOKZPZSA-N 0 3 413.276 3.908 20 10 HHCDHN CCN1CCN(CCCNC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)CC1 ZINC000302952531 971416084 /nfs/dbraw/zinc/41/60/84/971416084.db2.gz CGVNSBXPYOXNKE-UHFFFAOYSA-N 0 3 402.970 3.505 20 10 HHCDHN Cc1cccc(NC(=O)CN2CCN(Cc3c(O)ccc4ccccc43)CC2)c1C ZINC000020638565 963392227 /nfs/dbraw/zinc/39/22/27/963392227.db2.gz WNKDRPWOIMBAGJ-UHFFFAOYSA-N 0 3 403.526 3.919 20 10 HHCDHN Cc1cccc(NC(=O)CN2CC[NH+](Cc3c([O-])ccc4ccccc43)CC2)c1C ZINC000020638565 963392231 /nfs/dbraw/zinc/39/22/31/963392231.db2.gz WNKDRPWOIMBAGJ-UHFFFAOYSA-N 0 3 403.526 3.919 20 10 HHCDHN Cc1cc(C(=O)N(CCN(C)C)Cc2ccc(F)c(F)c2)c(C)n1-c1ccccn1 ZINC000116072853 969870562 /nfs/dbraw/zinc/87/05/62/969870562.db2.gz FSIOEJOHMWPIDN-UHFFFAOYSA-N 0 3 412.484 3.971 20 10 HHCDHN [O-]c1ccc(Br)cc1C[NH2+]C[C@@H]1CN(Cc2ccccc2)CCCO1 ZINC000390867079 972832284 /nfs/dbraw/zinc/83/22/84/972832284.db2.gz NQLHWFXEVCFEOB-LJQANCHMSA-N 0 3 405.336 3.535 20 10 HHCDHN Cc1c2ccccc2n(C)c1CNC(=O)N1CCC(CN2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000472222624 993252233 /nfs/dbraw/zinc/25/22/33/993252233.db2.gz RCCNMCSJGYKOSD-QZTJIDSGSA-N 0 3 412.578 3.518 20 10 HHCDHN O=C(Nc1ccnn1[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(C2=S=CC=C2)o1 ZINC000544009140 1009610115 /nfs/dbraw/zinc/61/01/15/1009610115.db2.gz GOZZKXFDDBIQFW-GOSISDBHSA-N 0 3 418.522 3.801 20 10 HHCDHN CCc1ccc([C@@H](CN2C(=O)CN(Cc3cc(Cl)ccc3O)C2=O)N(C)C)cc1 ZINC000760948361 1074705911 /nfs/dbraw/zinc/70/59/11/1074705911.db2.gz HJXJLMIUXZGCNJ-LJQANCHMSA-N 0 3 415.921 3.675 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+]C[C@H](c2cccc(Cl)c2)N2CCOCC2)c1[O-] ZINC000761208339 1075604146 /nfs/dbraw/zinc/60/41/46/1075604146.db2.gz ZAMFZCPMQMLCFA-GOSISDBHSA-N 0 3 411.329 3.871 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+][C@@H]2CC(=O)N(C)[C@@H]2c2ccc(Cl)c(F)c2)c1[O-] ZINC000761214211 1075628194 /nfs/dbraw/zinc/62/81/94/1075628194.db2.gz AGGQYNQLHDDCJF-CRAIPNDOSA-N 0 3 413.276 3.908 20 10 HHCDHN Cc1cc(C(=O)N(C)C2CCN(CCc3ccccn3)CC2)c(C)n1-c1ccccn1 ZINC000109810704 969570095 /nfs/dbraw/zinc/57/00/95/969570095.db2.gz XADNARMRTWKOJD-UHFFFAOYSA-N 0 3 417.557 3.663 20 10 HHCDHN CCN(CC)c1ccc(CN[C@@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)cc1F ZINC000236932290 970191235 /nfs/dbraw/zinc/19/12/35/970191235.db2.gz IRDDSIDVWDTVRP-INIZCTEOSA-N 0 3 407.555 3.773 20 10 HHCDHN COCCOc1cccc(CNCc2ccc(N3CCOCC3)cc2C(F)(F)F)c1 ZINC000237242053 970247708 /nfs/dbraw/zinc/24/77/08/970247708.db2.gz BNQAKWREGAGWRH-UHFFFAOYSA-N 0 3 424.463 3.857 20 10 HHCDHN COCCn1c(C)c(C)c2cc(C(=O)N[C@@H]3CN(C)C[C@H]3c3ccccc3)ccc21 ZINC000497403439 1001341102 /nfs/dbraw/zinc/34/11/02/1001341102.db2.gz HDJIYAAXFGCXHY-XZOQPEGZSA-N 0 3 405.542 3.732 20 10 HHCDHN Cc1cc(C(=O)NC[C@@H]2CN(Cc3ccccc3)CCCO2)c(C)n1-c1ccccn1 ZINC000760564382 1072594170 /nfs/dbraw/zinc/59/41/70/1072594170.db2.gz ZQZZHPGZXJRYCI-JOCHJYFZSA-N 0 3 418.541 3.510 20 10 HHCDHN CCc1ccc([C@@H](CNC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)N(C)C)cc1 ZINC000302905022 971383743 /nfs/dbraw/zinc/38/37/43/971383743.db2.gz YRVFRLIDPPRQGC-XMMPIXPASA-N 0 3 424.589 3.530 20 10 HHCDHN CCCN(Cc1c(O)ccc2cc(Br)ccc21)[C@H]1CCS(=O)(=O)C1 ZINC000014264454 962455313 /nfs/dbraw/zinc/45/53/13/962455313.db2.gz AQRABDYXTNHJRS-HNNXBMFYSA-N 0 3 412.349 3.707 20 10 HHCDHN CCC[N@H+](Cc1c([O-])ccc2cc(Br)ccc21)[C@H]1CCS(=O)(=O)C1 ZINC000014264454 962455319 /nfs/dbraw/zinc/45/53/19/962455319.db2.gz AQRABDYXTNHJRS-HNNXBMFYSA-N 0 3 412.349 3.707 20 10 HHCDHN CCC[N@@H+](Cc1c([O-])ccc2cc(Br)ccc21)[C@H]1CCS(=O)(=O)C1 ZINC000014264454 962455324 /nfs/dbraw/zinc/45/53/24/962455324.db2.gz AQRABDYXTNHJRS-HNNXBMFYSA-N 0 3 412.349 3.707 20 10 HHCDHN COc1ccc(N2CCC(NC(=O)NC[C@H](c3ccccc3)N3CCCC3)CC2)cc1 ZINC000110425080 969666904 /nfs/dbraw/zinc/66/69/04/969666904.db2.gz FWBXTHSKAYLHHL-XMMPIXPASA-N 0 3 422.573 3.800 20 10 HHCDHN COc1cc(C[NH2+][C@@H]2CCCN(c3ccc(OC(F)F)cc3)C2)c([N+](=O)[O-])cc1[O-] ZINC000237364904 970270439 /nfs/dbraw/zinc/27/04/39/970270439.db2.gz AYJYZFSMNONIHC-CQSZACIVSA-N 0 3 423.416 3.669 20 10 HHCDHN COCCn1c(C)c(C)c2cc(C(=O)Nc3cccc(CN4CC[C@@H](O)C4)c3)ccc21 ZINC000552518175 1012535940 /nfs/dbraw/zinc/53/59/40/1012535940.db2.gz VWOOTTLSJQZPMS-JOCHJYFZSA-N 0 3 421.541 3.723 20 10 HHCDHN COC(=O)CC1(NCC(=O)Nc2ccc(N=Nc3ccccc3)cc2)CCOCC1 ZINC000761189685 1075578541 /nfs/dbraw/zinc/57/85/41/1075578541.db2.gz XBHSFSOYSKTERJ-UHFFFAOYSA-N 0 3 410.474 3.742 20 10 HHCDHN CN(C)c1ccc(CN(C)C(=O)CN(Cc2ccccc2)CC2CCOCC2)cc1 ZINC000097570277 969163660 /nfs/dbraw/zinc/16/36/60/969163660.db2.gz IOSOFIXRKQMKLQ-UHFFFAOYSA-N 0 3 409.574 3.640 20 10 HHCDHN CCN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc(N2CCN(C(C)C)CC2)cc1 ZINC000109899379 969590295 /nfs/dbraw/zinc/59/02/95/969590295.db2.gz NMMHBTULLFYNAI-UHFFFAOYSA-N 0 3 408.590 3.945 20 10 HHCDHN Cc1cc(C)c(NC(=O)CNC(=O)CN(Cc2ccccc2O)C2CCCC2)c(C)c1 ZINC000112601647 969817912 /nfs/dbraw/zinc/81/79/12/969817912.db2.gz KSGLIYDYVUQDBL-UHFFFAOYSA-N 0 3 423.557 3.817 20 10 HHCDHN CN(C)c1ccc(CNC(=O)[C@]2(C(F)(F)F)CCN(Cc3ccccc3)C2)cc1F ZINC000116548122 969903512 /nfs/dbraw/zinc/90/35/12/969903512.db2.gz GVGAGVSOBWQDJF-NRFANRHFSA-N 0 3 423.454 3.963 20 10 HHCDHN CC(C)NS(=O)(=O)Cc1ccccc1CNCc1ccc(N2CCCCC2)cc1 ZINC000236721481 970163398 /nfs/dbraw/zinc/16/33/98/970163398.db2.gz WZEFKMREYWYHJZ-UHFFFAOYSA-N 0 3 415.603 3.795 20 10 HHCDHN NC(=O)[C@@H](Cc1ccc(Cl)cc1)N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1 ZINC000760580651 1072712881 /nfs/dbraw/zinc/71/28/81/1072712881.db2.gz SCLXNDXRLYOAAE-VQIMIIECSA-N 0 3 423.891 3.596 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+]Cc2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)c1[O-] ZINC000761198015 1075579917 /nfs/dbraw/zinc/57/99/17/1075579917.db2.gz MZNRWZIYBAEBRC-GASCZTMLSA-N 0 3 418.921 3.593 20 10 HHCDHN CCN1CCN([C@@H](C)CNC(=O)c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)CC1 ZINC000302999356 971445518 /nfs/dbraw/zinc/44/55/18/971445518.db2.gz ZAULRDDENUFCJN-FQEVSTJZSA-N 0 3 410.606 3.973 20 10 HHCDHN CCN1CCN([C@H](C)CNC(=O)c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)CC1 ZINC000302999359 971445835 /nfs/dbraw/zinc/44/58/35/971445835.db2.gz ZAULRDDENUFCJN-HXUWFJFHSA-N 0 3 410.606 3.973 20 10 HHCDHN CCN(CC)c1ccc(CNCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000236966945 970195979 /nfs/dbraw/zinc/19/59/79/970195979.db2.gz WFFMRSDNJRYDAW-UHFFFAOYSA-N 0 3 401.576 3.607 20 10 HHCDHN Cc1c2ccccc2n(C)c1CNC(=O)N(C)C1CCN(CCc2ccccn2)CC1 ZINC000472225541 993255584 /nfs/dbraw/zinc/25/55/84/993255584.db2.gz ZCSOPMXDQJOQEB-UHFFFAOYSA-N 0 3 419.573 3.730 20 10 HHCDHN CCN(CC)[C@@H](CN1C(=O)CN(Cc2cc(Cl)ccc2O)C1=O)c1ccsc1 ZINC000761006684 1075154001 /nfs/dbraw/zinc/15/40/01/1075154001.db2.gz WQZNRNXWNNKTOE-KRWDZBQOSA-N 0 3 421.950 3.954 20 10 HHCDHN CCOC(=O)c1c(NC(=O)CCN2C[C@H](O)C[C@@H]2C)sc(C)c1-c1ccccc1 ZINC000761105529 1075429946 /nfs/dbraw/zinc/42/99/46/1075429946.db2.gz OEDGLFNAFHGREM-WMLDXEAASA-N 0 3 416.543 3.684 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+]C2CCN(C(=O)CCc3ccccc3)CC2)c1[O-] ZINC000761198173 1075581744 /nfs/dbraw/zinc/58/17/44/1075581744.db2.gz NUAPFAPWPPCJLW-UHFFFAOYSA-N 0 3 402.922 3.768 20 10 HHCDHN COc1ccc([C@@H](C)CN2CCN(c3cc(OC)c(OC)c(OC)c3)CC2)cc1 ZINC000761220051 1075645941 /nfs/dbraw/zinc/64/59/41/1075645941.db2.gz SQXCPMJREJBJMI-KRWDZBQOSA-N 0 3 400.519 3.647 20 10 HHCDHN CN(C)c1ccc(CNC(=O)[C@]2(C(F)(F)F)CCN(Cc3ccccc3)C2)cc1 ZINC000116204224 969880496 /nfs/dbraw/zinc/88/04/96/969880496.db2.gz OYGWERZGBOSGEG-NRFANRHFSA-N 0 3 405.464 3.823 20 10 HHCDHN CCN(CC)c1ccc(CNCc2ccc(S(=O)(=O)N(C)C(C)C)cc2)cc1F ZINC000236928083 970189835 /nfs/dbraw/zinc/18/98/35/970189835.db2.gz CUDKSIWYLKNOCO-UHFFFAOYSA-N 0 3 421.582 3.991 20 10 HHCDHN CN(C)c1ccc(CNCc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2)cc1 ZINC000237174514 970235806 /nfs/dbraw/zinc/23/58/06/970235806.db2.gz BVQYFKZPGVIZIH-UHFFFAOYSA-N 0 3 419.548 3.903 20 10 HHCDHN C[C@@H](NCc1ccc(N2CCCCC2)cc1)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000237388656 970275925 /nfs/dbraw/zinc/27/59/25/970275925.db2.gz MFDVJEGDVBDEDT-GOSISDBHSA-N 0 3 401.576 3.778 20 10 HHCDHN COCCn1c(C)c(C)c2cc(C(=O)N[C@H]3CN(C)C[C@H]3c3ccccc3)ccc21 ZINC000497403436 1001341206 /nfs/dbraw/zinc/34/12/06/1001341206.db2.gz HDJIYAAXFGCXHY-GOTSBHOMSA-N 0 3 405.542 3.732 20 10 HHCDHN COc1cc(Cl)cc(CN2CCC(c3nc(-c4ccccn4)no3)CC2)c1O ZINC000761195257 1075584211 /nfs/dbraw/zinc/58/42/11/1075584211.db2.gz LMZPKEKRHLGLIF-UHFFFAOYSA-N 0 3 400.866 3.879 20 10 HHCDHN COc1cc(CNCc2ccc(N3CCOCC3)cc2C(F)(F)F)cc2c1OCO2 ZINC000237252536 970249335 /nfs/dbraw/zinc/24/93/35/970249335.db2.gz NSYZJPAAFZYXBU-UHFFFAOYSA-N 0 3 424.419 3.569 20 10 HHCDHN FC(F)(F)c1cc(N2CCOCC2)ccc1CNCc1c[nH]nc1-c1cccnc1 ZINC000237828510 970376300 /nfs/dbraw/zinc/37/63/00/970376300.db2.gz HZAAOYYAGWACEE-UHFFFAOYSA-N 0 3 417.435 3.617 20 10 HHCDHN COc1cc(Cl)cc(CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1O ZINC000761183470 1075567558 /nfs/dbraw/zinc/56/75/58/1075567558.db2.gz LLIBTIHJGVRDLU-UHFFFAOYSA-N 0 3 418.877 3.634 20 10 HHCDHN COc1cc(Cl)cc(CN2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)c1O ZINC000761192648 1075576866 /nfs/dbraw/zinc/57/68/66/1075576866.db2.gz WLYPHPZUBLROQP-LBPRGKRZSA-N 0 3 410.301 3.953 20 10 HHCDHN COc1cc(Cl)cc(C[N@@H+]2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)c1[O-] ZINC000761192648 1075576869 /nfs/dbraw/zinc/57/68/69/1075576869.db2.gz WLYPHPZUBLROQP-LBPRGKRZSA-N 0 3 410.301 3.953 20 10 HHCDHN COc1cc(Cl)cc(C[N@H+]2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)c1[O-] ZINC000761192648 1075576872 /nfs/dbraw/zinc/57/68/72/1075576872.db2.gz WLYPHPZUBLROQP-LBPRGKRZSA-N 0 3 410.301 3.953 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+]C[C@@H](c2ccccc2Cl)N2CCOCC2)c1[O-] ZINC000761198852 1075581441 /nfs/dbraw/zinc/58/14/41/1075581441.db2.gz WACRJHJGKUZJNP-SFHVURJKSA-N 0 3 411.329 3.871 20 10 HHCDHN COc1ccc(CN(C)Cc2ccc(N3CCOCC3)cc2)cc1Br ZINC000015571949 962796992 /nfs/dbraw/zinc/79/69/92/962796992.db2.gz UFUWERGODXAFBZ-UHFFFAOYSA-N 0 3 405.336 3.926 20 10 HHCDHN Cc1cc(CN2CCN(Cc3c(O)ccc4cc(Br)ccc43)CC2)on1 ZINC000022243979 963616592 /nfs/dbraw/zinc/61/65/92/963616592.db2.gz UEXLZBCSOPIEMG-UHFFFAOYSA-N 0 3 416.319 3.922 20 10 HHCDHN CCCN(CC(=O)N1CCC[C@H]1c1ccc(OC)cc1OC)Cc1ccccc1O ZINC000110738516 969715672 /nfs/dbraw/zinc/71/56/72/969715672.db2.gz ATSICGCWUSUHQT-NRFANRHFSA-N 0 3 412.530 3.985 20 10 HHCDHN COCCn1c(C)c(C)c2cc(C(=O)N(CCN(C)C)Cc3cccc(O)c3)ccc21 ZINC000494785769 1000655217 /nfs/dbraw/zinc/65/52/17/1000655217.db2.gz BQILEDCNAHEUNE-UHFFFAOYSA-N 0 3 423.557 3.814 20 10 HHCDHN O=C(Nc1ccnn1[C@H]1CCN(Cc2ccccc2)C1)c1ccc(C2=S=CC=C2)o1 ZINC000544009141 1009610346 /nfs/dbraw/zinc/61/03/46/1009610346.db2.gz GOZZKXFDDBIQFW-SFHVURJKSA-N 0 3 418.522 3.801 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+]Cc2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c1[O-] ZINC000761198154 1075581725 /nfs/dbraw/zinc/58/17/25/1075581725.db2.gz MZNRWZIYBAEBRC-HUUCEWRRSA-N 0 3 418.921 3.593 20 10 HHCDHN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)NC[C@H](c1ccccc1)N1CCCC1 ZINC000302897315 971378650 /nfs/dbraw/zinc/37/86/50/971378650.db2.gz MEXOKFOEFFDTQS-XMMPIXPASA-N 0 3 422.573 3.502 20 10 HHCDHN COc1ccc(N2CCN(CCCNc3ccc([N+](=O)[O-])c4cccnc34)CC2)cc1 ZINC000037162668 966473390 /nfs/dbraw/zinc/47/33/90/966473390.db2.gz RDDAWJUWWDPBQR-UHFFFAOYSA-N 0 3 421.501 3.776 20 10 HHCDHN CCOC(=O)c1cnn2c1[nH]c(CN(Cc1cccc(Cl)c1)C(C)C)cc2=O ZINC000071956800 968909082 /nfs/dbraw/zinc/90/90/82/968909082.db2.gz KDEVUBRCSXTIQA-UHFFFAOYSA-N 0 3 402.882 3.676 20 10 HHCDHN C[C@@H](c1ccccc1)N1CC[C@H](NC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)C1 ZINC000108810112 969421657 /nfs/dbraw/zinc/42/16/57/969421657.db2.gz AOTYZQWUZGQZEW-REWPJTCUSA-N 0 3 422.573 3.500 20 10 HHCDHN CCCN(CC(=O)N1CCC[C@@H]1c1cc(OC)ccc1OC)Cc1ccccc1O ZINC000111087340 969774627 /nfs/dbraw/zinc/77/46/27/969774627.db2.gz UQPAEYKKPNOFJL-OAQYLSRUSA-N 0 3 412.530 3.985 20 10 HHCDHN CN(C)c1ccc(CN(C)C(=O)CN2CCC(CCc3ccc(O)cc3)CC2)cc1 ZINC000115570304 969841895 /nfs/dbraw/zinc/84/18/95/969841895.db2.gz QNUYXVJDEGEEHK-UHFFFAOYSA-N 0 3 409.574 3.761 20 10 HHCDHN COc1ccc(N2CCN(CCCNCc3csc(-c4ccccn4)n3)CC2)cc1 ZINC000237275130 970253550 /nfs/dbraw/zinc/25/35/50/970253550.db2.gz UMOQUHBFEPIIHM-UHFFFAOYSA-N 0 3 423.586 3.516 20 10 HHCDHN FC(F)(F)c1cc(N2CCOCC2)ccc1CNCc1ccc2c(c1)OCCO2 ZINC000237829888 970376265 /nfs/dbraw/zinc/37/62/65/970376265.db2.gz CKDUSRDVRIFSKL-UHFFFAOYSA-N 0 3 408.420 3.603 20 10 HHCDHN CC(C)N1CCc2c(c3ccccc3n2CC(=O)N2CCC(c3c[nH]cn3)CC2)C1 ZINC000444275752 986467295 /nfs/dbraw/zinc/46/72/95/986467295.db2.gz DWTRYDSRORRHED-UHFFFAOYSA-N 0 3 405.546 3.537 20 10 HHCDHN CC(C)N1CCc2c(c3ccccc3n2CC(=O)N2CCC(c3cnc[nH]3)CC2)C1 ZINC000444275752 986467299 /nfs/dbraw/zinc/46/72/99/986467299.db2.gz DWTRYDSRORRHED-UHFFFAOYSA-N 0 3 405.546 3.537 20 10 HHCDHN COc1cc(CNCc2c(C)c3ccccc3n2C)ccc1OCC(=O)N1CCCC1 ZINC000475194392 995988684 /nfs/dbraw/zinc/98/86/84/995988684.db2.gz VMKDRPONLKANFX-UHFFFAOYSA-N 0 3 421.541 3.786 20 10 HHCDHN Cc1cncn1C1CCN(C(=O)Cn2c3ccccc3c3c2CCN(C(C)C)C3)CC1 ZINC000505659739 1000960453 /nfs/dbraw/zinc/96/04/53/1000960453.db2.gz QKZTWIGUEPDQPL-UHFFFAOYSA-N 0 3 419.573 3.776 20 10 HHCDHN COc1cc(Cl)cc(CN[C@@H]2CCN(c3ccc(C(F)(F)F)cc3)C2=O)c1O ZINC000761205619 1075595997 /nfs/dbraw/zinc/59/59/97/1075595997.db2.gz HEPKBULSCGOIDU-OAHLLOKOSA-N 0 3 414.811 3.968 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+][C@@H]2CCN(c3ccc(C(F)(F)F)cc3)C2=O)c1[O-] ZINC000761205619 1075596000 /nfs/dbraw/zinc/59/60/00/1075596000.db2.gz HEPKBULSCGOIDU-OAHLLOKOSA-N 0 3 414.811 3.968 20 10 HHCDHN CN(C)c1ccc(CN(C)C(=O)CN(C)C[C@@H]2CCCO[C@@H]2c2ccccc2)cc1 ZINC000051131965 964469171 /nfs/dbraw/zinc/46/91/71/964469171.db2.gz XYUSDZXAPLPABR-WIOPSUGQSA-N 0 3 409.574 3.811 20 10 HHCDHN C[C@H](c1ccccc1)N1CC[C@@H](NC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)C1 ZINC000227372841 970117732 /nfs/dbraw/zinc/11/77/32/970117732.db2.gz AOTYZQWUZGQZEW-NFBKMPQASA-N 0 3 422.573 3.500 20 10 HHCDHN Cc1c2ccccc2n(C)c1CNC(=O)N1CCC(CN2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000472222614 993252106 /nfs/dbraw/zinc/25/21/06/993252106.db2.gz RCCNMCSJGYKOSD-HDICACEKSA-N 0 3 412.578 3.518 20 10 HHCDHN COCCn1c(C)c(C)c2cc(C(=O)NC3CCN(CCOC(C)C)CC3)ccc21 ZINC000474870900 995766146 /nfs/dbraw/zinc/76/61/46/995766146.db2.gz DMVCHTOMXITWAA-UHFFFAOYSA-N 0 3 415.578 3.524 20 10 HHCDHN CN(C)c1ccc2c(c1)OCCN2C(=O)[C@H]1CN(Cc2ccccc2)CCC1(F)F ZINC000513683338 1005080980 /nfs/dbraw/zinc/08/09/80/1005080980.db2.gz JKLMUSVYBWZAMB-LJQANCHMSA-N 0 3 415.484 3.635 20 10 HHCDHN COc1cc(Br)cc(C[NH2+]CCOc2ccc(C(F)(F)F)cn2)c1[O-] ZINC000760700277 1073134470 /nfs/dbraw/zinc/13/44/70/1073134470.db2.gz GNQJZVKZODWOOP-UHFFFAOYSA-N 0 3 421.213 3.746 20 10 HHCDHN Cc1cc(C(=O)CN2CCC(N3CCN(C(C)C)CC3)CC2)c(C)n1-c1ccccc1 ZINC000761120204 1075491561 /nfs/dbraw/zinc/49/15/61/1075491561.db2.gz AYQGSJJCVBKCFS-UHFFFAOYSA-N 0 3 422.617 3.767 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+][C@H]2CCc3nnc(-c4ccc(F)cc4)n3C2)c1[O-] ZINC000761216761 1075633043 /nfs/dbraw/zinc/63/30/43/1075633043.db2.gz RADHASFTTYMWJC-INIZCTEOSA-N 0 3 402.857 3.556 20 10 HHCDHN C[C@@H](c1ccccc1)N1CC[C@@H](NC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)C1 ZINC000227372832 970117705 /nfs/dbraw/zinc/11/77/05/970117705.db2.gz AOTYZQWUZGQZEW-NZQKXSOJSA-N 0 3 422.573 3.500 20 10 HHCDHN CC(C)N1CCc2c(c3ccccc3n2CC(=O)Nc2cc(CN(C)C)ccn2)C1 ZINC000435818790 981044259 /nfs/dbraw/zinc/04/42/59/981044259.db2.gz NWMMRSRWBZGVLW-UHFFFAOYSA-N 0 3 405.546 3.503 20 10 HHCDHN Cc1c2ccccc2n(C)c1CNC(=O)NC[C@H]1CN(Cc2ccccc2)CCCO1 ZINC000472190579 993229965 /nfs/dbraw/zinc/22/99/65/993229965.db2.gz NJQWZBIVKZDPNL-NRFANRHFSA-N 0 3 420.557 3.577 20 10 HHCDHN CCOc1ccc(C(=O)N2CCC([NH2+]Cc3cc(Cl)cc(OC)c3[O-])CC2)cc1 ZINC000761197630 1075580887 /nfs/dbraw/zinc/58/08/87/1075580887.db2.gz AMPHJCUXNFVQAS-UHFFFAOYSA-N 0 3 418.921 3.847 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+][C@H]2CC(=O)N(C)[C@@H]2c2ccc(Cl)c(F)c2)c1[O-] ZINC000761214215 1075628210 /nfs/dbraw/zinc/62/82/10/1075628210.db2.gz AGGQYNQLHDDCJF-MAUKXSAKSA-N 0 3 413.276 3.908 20 10 HHCDHN COc1cc(N2CCN([C@H](C)CCc3cccc(F)c3)CC2)cc(OC)c1OC ZINC000761218753 1075636672 /nfs/dbraw/zinc/63/66/72/1075636672.db2.gz HDTQDAPMYFDYCY-QGZVFWFLSA-N 0 3 402.510 3.995 20 10 HHCDHN CCN(Cc1ccccc1)c1ccc(CN2CC[C@H](n3cc(C(=O)OC)nn3)C2)cc1 ZINC000761225700 1075664461 /nfs/dbraw/zinc/66/44/61/1075664461.db2.gz HCWFXCUQTDJLKL-QFIPXVFZSA-N 0 3 419.529 3.538 20 10 HHCDHN CCN(CC)c1ccc(CNCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1F ZINC000236966987 970196035 /nfs/dbraw/zinc/19/60/35/970196035.db2.gz WNBKAWWWWKOACO-UHFFFAOYSA-N 0 3 419.566 3.746 20 10 HHCDHN COc1cccc(CN[C@@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)c1O ZINC000237411307 970280128 /nfs/dbraw/zinc/28/01/28/970280128.db2.gz JAIKQILLSUMKNE-KRWDZBQOSA-N 0 3 408.420 3.873 20 10 HHCDHN COCCn1c(C)c(C)c2cc(C(=O)N[C@H]3CN(C)C[C@@H]3c3ccccc3)ccc21 ZINC000497403438 1001341385 /nfs/dbraw/zinc/34/13/85/1001341385.db2.gz HDJIYAAXFGCXHY-PKTZIBPZSA-N 0 3 405.542 3.732 20 10 HHCDHN Cc1cc(CNCc2ccc(N3CCN(c4ncccn4)CC3)c(F)c2)c(C)s1 ZINC000760658238 1072527760 /nfs/dbraw/zinc/52/77/60/1072527760.db2.gz UFJODLCMVLHSRS-UHFFFAOYSA-N 0 3 411.550 3.910 20 10 HHCDHN O=C1CN(Cc2cc(Cl)ccc2O)C(=O)N1C[C@@H](c1cccs1)N1CCCC1 ZINC000760942341 1074703434 /nfs/dbraw/zinc/70/34/34/1074703434.db2.gz FFECWLLCGFFXPB-INIZCTEOSA-N 0 3 419.934 3.708 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+]CCC(=O)Nc2ccc(Br)cc2)c1[O-] ZINC000761197994 1075579978 /nfs/dbraw/zinc/57/99/78/1075579978.db2.gz KDPKSPHHMMKMLS-UHFFFAOYSA-N 0 3 413.699 3.935 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+]C[C@@H](c2ccc(Cl)cc2)N2CCOCC2)c1[O-] ZINC000761197772 1075580899 /nfs/dbraw/zinc/58/08/99/1075580899.db2.gz CUWDFUIKCBTDSS-SFHVURJKSA-N 0 3 411.329 3.871 20 10 HHCDHN COc1cc(Cl)cc(CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1O ZINC000761196215 1075585059 /nfs/dbraw/zinc/58/50/59/1075585059.db2.gz YOKILQLNNZOVHL-UHFFFAOYSA-N 0 3 400.906 3.856 20 10 HHCDHN COc1cc(CNCc2ccc(N3CCOCC3)cc2C(F)(F)F)cc(OC)c1 ZINC000048745167 964050255 /nfs/dbraw/zinc/05/02/55/964050255.db2.gz BTDOUWHENOTJFM-UHFFFAOYSA-N 0 3 410.436 3.849 20 10 HHCDHN COc1cccc([C@H](CNC(=O)NCc2ccc(N(C)C)c(F)c2)N2CCCC2)c1 ZINC000195741014 969993981 /nfs/dbraw/zinc/99/39/81/969993981.db2.gz QGXKMYJSCVBCCY-QFIPXVFZSA-N 0 3 414.525 3.537 20 10 HHCDHN CCN(CC)c1ccc(CN[C@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)cc1F ZINC000236935980 970191181 /nfs/dbraw/zinc/19/11/81/970191181.db2.gz IRDDSIDVWDTVRP-MRXNPFEDSA-N 0 3 407.555 3.773 20 10 HHCDHN COCCOc1ccc(CNCc2ccc(N3CCOCC3)cc2C(F)(F)F)cc1 ZINC000237210979 970242336 /nfs/dbraw/zinc/24/23/36/970242336.db2.gz BFEKZRMKGKTUQO-UHFFFAOYSA-N 0 3 424.463 3.857 20 10 HHCDHN COc1ccccc1NC(=O)C1CCN(Cc2cc(Cl)cc(OC)c2O)CC1 ZINC000761192379 1075577369 /nfs/dbraw/zinc/57/73/69/1075577369.db2.gz MJINNLOBQQVZMR-UHFFFAOYSA-N 0 3 404.894 3.914 20 10 HHCDHN COc1cc(Cl)cc(CN2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)c1O ZINC000761191850 1075579318 /nfs/dbraw/zinc/57/93/18/1075579318.db2.gz CTWRAODQHUOFAF-UHFFFAOYSA-N 0 3 410.301 3.953 20 10 HHCDHN COc1cc(Cl)cc(CNCc2cccc(C(=O)NCc3ccco3)c2)c1O ZINC000761198479 1075581733 /nfs/dbraw/zinc/58/17/33/1075581733.db2.gz QARNHSUNCBCABN-UHFFFAOYSA-N 0 3 400.862 3.867 20 10 HHCDHN COc1cc(Cl)cc(CN2CCC(C(=O)NCCc3cccs3)CC2)c1O ZINC000761196218 1075585086 /nfs/dbraw/zinc/58/50/86/1075585086.db2.gz YSQPVRHAUVNJFF-UHFFFAOYSA-N 0 3 408.951 3.687 20 10 HHCDHN COc1cc(Br)cc(C[N@H+](Cc2ccccc2)[C@H](CO)C2CC2)c1[O-] ZINC000761226011 1075663723 /nfs/dbraw/zinc/66/37/23/1075663723.db2.gz MDLDEXHWHBXKEW-GOSISDBHSA-N 0 3 406.320 3.936 20 10 HHCDHN COc1cc(Br)cc(C[N@@H+](Cc2ccccc2)[C@H](CO)C2CC2)c1[O-] ZINC000761226011 1075663725 /nfs/dbraw/zinc/66/37/25/1075663725.db2.gz MDLDEXHWHBXKEW-GOSISDBHSA-N 0 3 406.320 3.936 20 10 HHCDHN Cc1cc(C(=O)NC[C@H](C)CN2CCN(C)CC2)c(C)n1-c1cccc(C(C)C)c1 ZINC000303583571 971875825 /nfs/dbraw/zinc/87/58/25/971875825.db2.gz RUYUCVDZCZJTPA-IBGZPJMESA-N 0 3 410.606 3.831 20 10 HHCDHN C[C@H](NCc1ccc(N2CCCCC2)cc1)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000237540414 970309405 /nfs/dbraw/zinc/30/94/05/970309405.db2.gz MFDVJEGDVBDEDT-SFHVURJKSA-N 0 3 401.576 3.778 20 10 HHCDHN Cc1cc(O)c(CNCc2cccnc2Oc2cccc(S(C)(=O)=O)c2)cc1C ZINC000237862007 970384784 /nfs/dbraw/zinc/38/47/84/970384784.db2.gz NEJHZEIWHMVULR-UHFFFAOYSA-N 0 3 412.511 3.890 20 10 HHCDHN Cc1cc(-c2nc(-c3ccc(CN(C)C)cc3)no2)ccc1NC(=O)C1=S=CC=C1 ZINC000536205077 1011350412 /nfs/dbraw/zinc/35/04/12/1011350412.db2.gz PPRJZHDEMOBHIF-UHFFFAOYSA-N 0 3 418.522 3.990 20 10 HHCDHN COc1cc(Cl)cc(CNCC(=O)Nc2ccc(Br)cc2C)c1O ZINC000761198747 1075581498 /nfs/dbraw/zinc/58/14/98/1075581498.db2.gz SZQIMEQEWQTVEX-UHFFFAOYSA-N 0 3 413.699 3.853 20 10 HHCDHN CCN1CCN([C@@H](C)CNC(=O)c2cc(C)n(-c3cccc(C(C)C)c3)c2C)CC1 ZINC000303632714 971913099 /nfs/dbraw/zinc/91/30/99/971913099.db2.gz UGSBFHZMURIZCU-FQEVSTJZSA-N 0 3 410.606 3.973 20 10 HHCDHN Cc1ccc(CNCc2ccc(N3CCN(c4ncccn4)CC3)c(F)c2)c(C)c1 ZINC000139821610 970048688 /nfs/dbraw/zinc/04/86/88/970048688.db2.gz QXIJMXHHDYJCLP-UHFFFAOYSA-N 0 3 405.521 3.849 20 10 HHCDHN CCN(CC)S(=O)(=O)c1ccc(CNCc2ccc(N3CCCCC3)cc2)cc1 ZINC000237025769 970208685 /nfs/dbraw/zinc/20/86/85/970208685.db2.gz RDCUNIJUWGNPJP-UHFFFAOYSA-N 0 3 415.603 3.997 20 10 HHCDHN Cc1cccn2c(CNCc3ccc(N4CCOCC4)cc3C(F)(F)F)cnc12 ZINC000237845532 970379526 /nfs/dbraw/zinc/37/95/26/970379526.db2.gz DZUVMFGFYQGFQQ-UHFFFAOYSA-N 0 3 404.436 3.788 20 10 HHCDHN CCN(CC)c1ccc(CNC(=O)NCC2(N3CCSCC3)CCCC2)cc1 ZINC000195564041 970515443 /nfs/dbraw/zinc/51/54/43/970515443.db2.gz BNBXIDGOWREJPX-UHFFFAOYSA-N 0 3 404.624 3.694 20 10 HHCDHN Cc1cc(CNCc2ccc(N3CCN(c4ncccn4)CC3)c(F)c2)ccc1F ZINC000729677965 1071794310 /nfs/dbraw/zinc/79/43/10/1071794310.db2.gz KNQKCZYNTZFVLX-UHFFFAOYSA-N 0 3 409.484 3.680 20 10 HHCDHN NC(=O)[C@H](Cc1ccc(Cl)cc1)N[C@H]1CCCN(c2ccc(OC(F)F)cc2)C1 ZINC000760580643 1072712413 /nfs/dbraw/zinc/71/24/13/1072712413.db2.gz SCLXNDXRLYOAAE-LPHOPBHVSA-N 0 3 423.891 3.596 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+]Cc2ccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)c1[O-] ZINC000761198152 1075581756 /nfs/dbraw/zinc/58/17/56/1075581756.db2.gz MZNRWZIYBAEBRC-GJZGRUSLSA-N 0 3 418.921 3.593 20 10 HHCDHN CCc1ccc(CNCc2ccc(N3CCN(c4ncccn4)CC3)c(F)c2)cc1 ZINC000139818756 970047800 /nfs/dbraw/zinc/04/78/00/970047800.db2.gz WSVGCOJAQAUONE-UHFFFAOYSA-N 0 3 405.521 3.795 20 10 HHCDHN Cc1cc(C(=O)NC[C@H]2CN(Cc3ccccc3)CCCO2)c(C)n1-c1ccccn1 ZINC000760564384 1072594097 /nfs/dbraw/zinc/59/40/97/1072594097.db2.gz ZQZZHPGZXJRYCI-QFIPXVFZSA-N 0 3 418.541 3.510 20 10 HHCDHN COc1cc(Cl)cc(CN2CCC(n3cc(Br)cn3)CC2)c1O ZINC000761197373 1075580931 /nfs/dbraw/zinc/58/09/31/1075580931.db2.gz CXTIDCMCDNYUCC-UHFFFAOYSA-N 0 3 400.704 3.850 20 10 HHCDHN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)NC[C@@H](c1ccccc1)N1CCCC1 ZINC000302897313 971378888 /nfs/dbraw/zinc/37/88/88/971378888.db2.gz MEXOKFOEFFDTQS-DEOSSOPVSA-N 0 3 422.573 3.502 20 10 HHCDHN COc1ccc(CC2CCN(CC(=O)N(C)Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000116475251 969898275 /nfs/dbraw/zinc/89/82/75/969898275.db2.gz IDGHFGJFHVMVGQ-UHFFFAOYSA-N 0 3 409.574 3.674 20 10 HHCDHN COc1ccc(CNCc2ccc(N3CCOCC3)cc2)cc1OCc1cccnc1 ZINC000139987223 970058035 /nfs/dbraw/zinc/05/80/35/970058035.db2.gz OITAQYVWESPFTG-UHFFFAOYSA-N 0 3 419.525 3.796 20 10 HHCDHN CCN(CC)c1ccc(CNCc2ccc(S(=O)(=O)N(C)C(C)C)cc2)cc1 ZINC000236928040 970190189 /nfs/dbraw/zinc/19/01/89/970190189.db2.gz VINJIPUMRBWIKE-UHFFFAOYSA-N 0 3 403.592 3.852 20 10 HHCDHN CCOc1ccc(O)c(CNCc2cccc(NC(=O)NCc3ccncc3)c2)c1 ZINC000237083070 970219364 /nfs/dbraw/zinc/21/93/64/970219364.db2.gz VASZGEBBZULIRA-UHFFFAOYSA-N 0 3 406.486 3.797 20 10 HHCDHN COc1ccc(CNCc2ccc(N3CCOCC3)cc2C(F)(F)F)cc1C#N ZINC000237472315 970294546 /nfs/dbraw/zinc/29/45/46/970294546.db2.gz LMXFDEDCUMRABQ-UHFFFAOYSA-N 0 3 405.420 3.712 20 10 HHCDHN [O-]c1cc2c(cc1C[NH2+]CC1(c3cccc(C(F)(F)F)c3)CCOCC1)OCO2 ZINC000238124705 970444860 /nfs/dbraw/zinc/44/48/60/970444860.db2.gz SQZXWZMWWQYDDH-UHFFFAOYSA-N 0 3 409.404 3.978 20 10 HHCDHN CC(C)N1CCc2c(c3ccccc3n2CC(=O)NC[C@H](c2ccsc2)N(C)C)C1 ZINC000443953238 986160777 /nfs/dbraw/zinc/16/07/77/986160777.db2.gz RPSDFULGHPBSJW-HSZRJFAPSA-N 0 3 424.614 3.888 20 10 HHCDHN Cc1c2ccccc2n(C)c1CNC(=O)N1CCC(CN2C[C@H](C)O[C@@H](C)C2)CC1 ZINC000472222625 993252009 /nfs/dbraw/zinc/25/20/09/993252009.db2.gz RCCNMCSJGYKOSD-ROUUACIJSA-N 0 3 412.578 3.518 20 10 HHCDHN Cc1ccc(C)n1-c1ccc(-c2noc([C@@H]3[C@@H](C)OC(C)(C)N3C(=O)[C@H](C)N)n2)cc1 ZINC001211966407 1071786236 /nfs/dbraw/zinc/78/62/36/1071786236.db2.gz VQVSQXQPHFMZIL-FCEWJHQRSA-N 0 3 423.517 3.516 20 10 HHCDHN FC(F)Oc1ccc(N2CCC(NCc3nccn3CC(F)(F)F)CC2)cc1 ZINC000729679686 1071801157 /nfs/dbraw/zinc/80/11/57/1071801157.db2.gz OMZMJEIKFPQKCM-UHFFFAOYSA-N 0 3 404.383 3.805 20 10 HHCDHN CCN(CC)[C@H](CN1C(=O)CN(Cc2cc(Cl)ccc2O)C1=O)c1ccsc1 ZINC000761006689 1075153975 /nfs/dbraw/zinc/15/39/75/1075153975.db2.gz WQZNRNXWNNKTOE-QGZVFWFLSA-N 0 3 421.950 3.954 20 10 HHCDHN Cc1ccc(N2CCC[C@@H](N[C@H](C)c3ccc(N4CCOCC4)c(F)c3)C2=O)cc1 ZINC000766197546 1075509822 /nfs/dbraw/zinc/50/98/22/1075509822.db2.gz FIKYFGOMYXGYFQ-XMSQKQJNSA-N 0 3 411.521 3.817 20 10 HHCDHN COc1cc(Cl)cc(C[N@H+](C)C[C@H](O)COc2ccc(C(F)(F)F)cc2)c1[O-] ZINC000761192568 1075577070 /nfs/dbraw/zinc/57/70/70/1075577070.db2.gz SALWFNRGNRSYRP-HNNXBMFYSA-N 0 3 419.827 3.945 20 10 HHCDHN COc1cc(Cl)cc(C[N@@H+](C)C[C@H](O)COc2ccc(C(F)(F)F)cc2)c1[O-] ZINC000761192568 1075577071 /nfs/dbraw/zinc/57/70/71/1075577071.db2.gz SALWFNRGNRSYRP-HNNXBMFYSA-N 0 3 419.827 3.945 20 10 HHCDHN COc1cc(Cl)cc(CN(C)C[C@H](O)COc2ccc(C(F)(F)F)cc2)c1O ZINC000761192568 1075577076 /nfs/dbraw/zinc/57/70/76/1075577076.db2.gz SALWFNRGNRSYRP-HNNXBMFYSA-N 0 3 419.827 3.945 20 10 HHCDHN C[N@@H+](Cc1ccccc1[O-])C[C@H](O)COc1ccc(Cl)cc1Br ZINC000303402216 971683848 /nfs/dbraw/zinc/68/38/48/971683848.db2.gz RWBPNWQOOOBAAM-AWEZNQCLSA-N 0 3 400.700 3.680 20 10 HHCDHN C[N@H+](Cc1ccccc1[O-])C[C@H](O)COc1ccc(Cl)cc1Br ZINC000303402216 971683854 /nfs/dbraw/zinc/68/38/54/971683854.db2.gz RWBPNWQOOOBAAM-AWEZNQCLSA-N 0 3 400.700 3.680 20 10 HHCDHN CC(C)N1CCc2c(c3ccccc3n2CC(=O)NC[C@H](c2cccs2)N(C)C)C1 ZINC000443919048 986122750 /nfs/dbraw/zinc/12/27/50/986122750.db2.gz HMZOIXARJPUBDX-JOCHJYFZSA-N 0 3 424.614 3.888 20 10 HHCDHN Cc1c2ccccc2n(C)c1CNC(=O)N(C)C[C@@H]1CCN(C)[C@H]1c1cccnc1 ZINC000472228648 993258742 /nfs/dbraw/zinc/25/87/42/993258742.db2.gz HFTYIINHRJOYQO-CVDCTZTESA-N 0 3 405.546 3.716 20 10 HHCDHN CCOC(=O)c1c(NC(=O)CCN2C[C@@H](O)C[C@H]2C)sc(C)c1-c1ccccc1 ZINC000761105526 1075429917 /nfs/dbraw/zinc/42/99/17/1075429917.db2.gz OEDGLFNAFHGREM-PBHICJAKSA-N 0 3 416.543 3.684 20 10 HHCDHN COc1cc(Cl)cc(C[N@H+](C)C[C@H](O)COc2ccccc2C(F)(F)F)c1[O-] ZINC000761192562 1075576589 /nfs/dbraw/zinc/57/65/89/1075576589.db2.gz RWMFFTLXXBGELM-AWEZNQCLSA-N 0 3 419.827 3.945 20 10 HHCDHN COc1cc(Cl)cc(C[N@@H+](C)C[C@H](O)COc2ccccc2C(F)(F)F)c1[O-] ZINC000761192562 1075576592 /nfs/dbraw/zinc/57/65/92/1075576592.db2.gz RWMFFTLXXBGELM-AWEZNQCLSA-N 0 3 419.827 3.945 20 10 HHCDHN COc1cc(Cl)cc(CN(C)C[C@H](O)COc2ccccc2C(F)(F)F)c1O ZINC000761192562 1075576599 /nfs/dbraw/zinc/57/65/99/1075576599.db2.gz RWMFFTLXXBGELM-AWEZNQCLSA-N 0 3 419.827 3.945 20 10 HHCDHN COc1cc(Cl)cc(C[N@H+](C)C[C@@H](O)COc2ccccc2C(F)(F)F)c1[O-] ZINC000761192563 1075576945 /nfs/dbraw/zinc/57/69/45/1075576945.db2.gz RWMFFTLXXBGELM-CQSZACIVSA-N 0 3 419.827 3.945 20 10 HHCDHN COc1cc(Cl)cc(C[N@@H+](C)C[C@@H](O)COc2ccccc2C(F)(F)F)c1[O-] ZINC000761192563 1075576947 /nfs/dbraw/zinc/57/69/47/1075576947.db2.gz RWMFFTLXXBGELM-CQSZACIVSA-N 0 3 419.827 3.945 20 10 HHCDHN COc1cc(Cl)cc(CN(C)C[C@@H](O)COc2ccccc2C(F)(F)F)c1O ZINC000761192563 1075576951 /nfs/dbraw/zinc/57/69/51/1075576951.db2.gz RWMFFTLXXBGELM-CQSZACIVSA-N 0 3 419.827 3.945 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+]C[C@H](c2ccc(Cl)cc2)N2CCOCC2)c1[O-] ZINC000761197765 1075580939 /nfs/dbraw/zinc/58/09/39/1075580939.db2.gz CUWDFUIKCBTDSS-GOSISDBHSA-N 0 3 411.329 3.871 20 10 HHCDHN COc1ccc([C@H](C)CN2CCN(c3cc(OC)c(OC)c(OC)c3)CC2)cc1 ZINC000761220054 1075645922 /nfs/dbraw/zinc/64/59/22/1075645922.db2.gz SQXCPMJREJBJMI-QGZVFWFLSA-N 0 3 400.519 3.647 20 10 HHCDHN COc1ccc(N2CCN(CCCNc3ccc([N+](=O)[O-])c4cnccc34)CC2)cc1 ZINC000302639332 971268526 /nfs/dbraw/zinc/26/85/26/971268526.db2.gz XOZRAZSAEFBFIG-UHFFFAOYSA-N 0 3 421.501 3.776 20 10 HHCDHN CCc1ccc([C@H](CNC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)N(C)C)cc1 ZINC000302905017 971383799 /nfs/dbraw/zinc/38/37/99/971383799.db2.gz YRVFRLIDPPRQGC-DEOSSOPVSA-N 0 3 424.589 3.530 20 10 HHCDHN CCCN(Cc1c(O)ccc2cc(Br)ccc21)[C@@H]1CCS(=O)(=O)C1 ZINC000014264453 962455248 /nfs/dbraw/zinc/45/52/48/962455248.db2.gz AQRABDYXTNHJRS-OAHLLOKOSA-N 0 3 412.349 3.707 20 10 HHCDHN CCC[N@H+](Cc1c([O-])ccc2cc(Br)ccc21)[C@@H]1CCS(=O)(=O)C1 ZINC000014264453 962455254 /nfs/dbraw/zinc/45/52/54/962455254.db2.gz AQRABDYXTNHJRS-OAHLLOKOSA-N 0 3 412.349 3.707 20 10 HHCDHN CCC[N@@H+](Cc1c([O-])ccc2cc(Br)ccc21)[C@@H]1CCS(=O)(=O)C1 ZINC000014264453 962455260 /nfs/dbraw/zinc/45/52/60/962455260.db2.gz AQRABDYXTNHJRS-OAHLLOKOSA-N 0 3 412.349 3.707 20 10 HHCDHN CC(C)N(C)S(=O)(=O)c1ccc(CNCc2ccc(N3CCCCC3)cc2)cc1 ZINC000236687447 970155723 /nfs/dbraw/zinc/15/57/23/970155723.db2.gz SMJLDWPFPNQRHX-UHFFFAOYSA-N 0 3 415.603 3.996 20 10 HHCDHN Cc1ccc(O)c(CNCc2cccc(S(=O)(=O)NCc3cccc(F)c3)c2)c1 ZINC000237764005 970359524 /nfs/dbraw/zinc/35/95/24/970359524.db2.gz DHKHBPKOYMCNRN-UHFFFAOYSA-N 0 3 414.502 3.608 20 10 HHCDHN Cn1cc(CNCc2ccc(N3CCSCC3)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000237776695 970365294 /nfs/dbraw/zinc/36/52/94/970365294.db2.gz JDGVWCRPNXOJAE-UHFFFAOYSA-N 0 3 423.542 3.838 20 10 HHCDHN COc1cc(N2CCN([C@@H](C)CCc3cccc(F)c3)CC2)cc(OC)c1OC ZINC000761218752 1075636724 /nfs/dbraw/zinc/63/67/24/1075636724.db2.gz HDTQDAPMYFDYCY-KRWDZBQOSA-N 0 3 402.510 3.995 20 10 HHCDHN CCN(Cc1ccccc1)c1ccc(CN2CC[C@@H](n3cc(C(=O)OC)nn3)C2)cc1 ZINC000761225696 1075664513 /nfs/dbraw/zinc/66/45/13/1075664513.db2.gz HCWFXCUQTDJLKL-JOCHJYFZSA-N 0 3 419.529 3.538 20 10 HHCDHN CCN1CCN(CCCNC(=O)c2cc(C)n(-c3cccc(Cl)c3)c2C)CC1 ZINC000303066544 971486507 /nfs/dbraw/zinc/48/65/07/971486507.db2.gz YWWFRIWRFCKLSZ-UHFFFAOYSA-N 0 3 402.970 3.505 20 10 HHCDHN O=S(=O)(NC1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1)c1cccs1 ZINC000027534860 964914795 /nfs/dbraw/zinc/91/47/95/964914795.db2.gz KFMLATRYGNLMDE-UHFFFAOYSA-N 0 3 402.541 3.550 20 10 HHCDHN CCCN(CC(=O)N1CCC[C@H]1c1cc(OC)ccc1OC)Cc1ccccc1O ZINC000111087343 969774748 /nfs/dbraw/zinc/77/47/48/969774748.db2.gz UQPAEYKKPNOFJL-NRFANRHFSA-N 0 3 412.530 3.985 20 10 HHCDHN Cc1ccc(CNC(=O)c2cccc(CNCc3cc4c(cc3O)OCO4)c2)cc1 ZINC000237876377 970387108 /nfs/dbraw/zinc/38/71/08/970387108.db2.gz WORJIAQVVBKVIO-UHFFFAOYSA-N 0 3 404.466 3.649 20 10 HHCDHN COc1cc(Cl)cc(C[N@H+](C)C[C@@H](O)COc2ccc(C(F)(F)F)cc2)c1[O-] ZINC000761192569 1075576964 /nfs/dbraw/zinc/57/69/64/1075576964.db2.gz SALWFNRGNRSYRP-OAHLLOKOSA-N 0 3 419.827 3.945 20 10 HHCDHN COc1cc(Cl)cc(C[N@@H+](C)C[C@@H](O)COc2ccc(C(F)(F)F)cc2)c1[O-] ZINC000761192569 1075576968 /nfs/dbraw/zinc/57/69/68/1075576968.db2.gz SALWFNRGNRSYRP-OAHLLOKOSA-N 0 3 419.827 3.945 20 10 HHCDHN COc1cc(Cl)cc(CN(C)C[C@@H](O)COc2ccc(C(F)(F)F)cc2)c1O ZINC000761192569 1075576973 /nfs/dbraw/zinc/57/69/73/1075576973.db2.gz SALWFNRGNRSYRP-OAHLLOKOSA-N 0 3 419.827 3.945 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+]Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1[O-] ZINC000761201522 1075586321 /nfs/dbraw/zinc/58/63/21/1075586321.db2.gz AZOCKXOYQQJWNJ-UHFFFAOYSA-N 0 3 424.950 3.519 20 10 HHCDHN COc1cc(Cl)cc(C[NH2+][C@@H]2CC(=O)N(C)[C@H]2c2ccc(Cl)c(F)c2)c1[O-] ZINC000761214218 1075628199 /nfs/dbraw/zinc/62/81/99/1075628199.db2.gz AGGQYNQLHDDCJF-QAPCUYQASA-N 0 3 413.276 3.908 20 10 HHCDHN COc1ccc(N2CCC(NC(=O)N3CCCN(Cc4ccccc4)CC3)CC2)cc1 ZINC000110423159 969665742 /nfs/dbraw/zinc/66/57/42/969665742.db2.gz VUBFNWNMGNHAKG-UHFFFAOYSA-N 0 3 422.573 3.582 20 10 HHCDHN COC(=O)c1cc2ccccc2c(C[N@@H+]2CCCN(C(=O)c3ccccc3)CC2)c1[O-] ZINC000913064451 1072321953 /nfs/dbraw/zinc/32/19/53/1072321953.db2.gz VSWXEBPHBKCUQU-UHFFFAOYSA-N 0 3 418.493 3.680 20 10 HHCDHN COC(=O)c1cc2ccccc2c(C[N@H+]2CCCN(C(=O)c3ccccc3)CC2)c1[O-] ZINC000913064451 1072321978 /nfs/dbraw/zinc/32/19/78/1072321978.db2.gz VSWXEBPHBKCUQU-UHFFFAOYSA-N 0 3 418.493 3.680 20 10 HHCDHN COc1cc(Cl)cc(C[N@@H+]2CCc3cc(OC)c(OC)c(OC)c3CC2)c1[O-] ZINC000761206261 1075593849 /nfs/dbraw/zinc/59/38/49/1075593849.db2.gz UYHYHOHLSKFLGL-UHFFFAOYSA-N 0 3 407.894 3.681 20 10 HHCDHN COc1cc(Cl)cc(C[N@H+]2CCc3cc(OC)c(OC)c(OC)c3CC2)c1[O-] ZINC000761206261 1075593855 /nfs/dbraw/zinc/59/38/55/1075593855.db2.gz UYHYHOHLSKFLGL-UHFFFAOYSA-N 0 3 407.894 3.681 20 10 HHCDHN COc1cc(Cl)cc(CN2CCc3cc(OC)c(OC)c(OC)c3CC2)c1O ZINC000761206261 1075593859 /nfs/dbraw/zinc/59/38/59/1075593859.db2.gz UYHYHOHLSKFLGL-UHFFFAOYSA-N 0 3 407.894 3.681 20 10 HHCDHN COc1cc(Br)cc(C[N@H+](Cc2ccccc2)[C@@H](CO)C2CC2)c1[O-] ZINC000761226012 1075663768 /nfs/dbraw/zinc/66/37/68/1075663768.db2.gz MDLDEXHWHBXKEW-SFHVURJKSA-N 0 3 406.320 3.936 20 10 HHCDHN COc1cc(Br)cc(C[N@@H+](Cc2ccccc2)[C@@H](CO)C2CC2)c1[O-] ZINC000761226012 1075663772 /nfs/dbraw/zinc/66/37/72/1075663772.db2.gz MDLDEXHWHBXKEW-SFHVURJKSA-N 0 3 406.320 3.936 20 10 HHCDHN COc1cc(CNCc2ccc(N3CCOCC3)cc2)ccc1OCc1ccncc1 ZINC000048714699 964036908 /nfs/dbraw/zinc/03/69/08/964036908.db2.gz VOZGNLIUKRJCHH-UHFFFAOYSA-N 0 3 419.525 3.796 20 10 HHCDHN COc1ccc(CNCc2ccc(N3CCOCC3)cc2C(F)(F)F)cc1OC ZINC000048745145 964050589 /nfs/dbraw/zinc/05/05/89/964050589.db2.gz BLZIVPZNHAQWIZ-UHFFFAOYSA-N 0 3 410.436 3.849 20 10 HHCDHN CN(C)c1ccc(CN(C)C(=O)CN(C)C[C@H]2CCCO[C@@H]2c2ccccc2)cc1 ZINC000051131966 964468978 /nfs/dbraw/zinc/46/89/78/964468978.db2.gz XYUSDZXAPLPABR-RCZVLFRGSA-N 0 3 409.574 3.811 20 10 HHCDHN CN(C)c1ccc(CNC(=O)[C@@]2(C(F)(F)F)CCN(Cc3ccccc3)C2)cc1F ZINC000116548126 969903431 /nfs/dbraw/zinc/90/34/31/969903431.db2.gz GVGAGVSOBWQDJF-OAQYLSRUSA-N 0 3 423.454 3.963 20 10 HHCDHN COc1cccc([C@@H](CNC(=O)NCc2ccc3c(c2)CCCN3C)N2CCCC2)c1 ZINC000195741025 969994142 /nfs/dbraw/zinc/99/41/42/969994142.db2.gz UARBLJZBOZWVHL-XMMPIXPASA-N 0 3 422.573 3.714 20 10 HHCDHN CCOc1cccc(CNCc2cccc(NC(=O)NCc3ccncc3)c2)c1O ZINC000236918928 970189019 /nfs/dbraw/zinc/18/90/19/970189019.db2.gz AGUGYBWTLVBEEL-UHFFFAOYSA-N 0 3 406.486 3.797 20 10 HHCDHN O=S(=O)(c1ccc(CNCc2ccc(N3CCCCC3)cc2)cc1)N1CCCC1 ZINC000238028573 970421106 /nfs/dbraw/zinc/42/11/06/970421106.db2.gz XRIKONHTBIULLW-UHFFFAOYSA-N 0 3 413.587 3.751 20 10 HHCDHN COCCn1c(C)c(C)c2cc(C(=O)NC[C@H](Cc3ccccc3)N(C)C)ccc21 ZINC000484917570 997292767 /nfs/dbraw/zinc/29/27/67/997292767.db2.gz OUQQGXXNFOEUMW-QFIPXVFZSA-N 0 3 407.558 3.807 20 10 HHCDHN CCc1ccc([C@H](CN2C(=O)CN(Cc3cc(Cl)ccc3O)C2=O)N(C)C)cc1 ZINC000760948359 1074705896 /nfs/dbraw/zinc/70/58/96/1074705896.db2.gz HJXJLMIUXZGCNJ-IBGZPJMESA-N 0 3 415.921 3.675 20 10 HHCDHN