smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CC(=O)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)CC1 ZINC000001325006 194086243 /nfs/dbraw/zinc/08/62/43/194086243.db2.gz XLAHQWUGNPCGJI-UHFFFAOYSA-N -1 3 463.369 3.622 40 0 JHABHM O=C(C1CCCCC1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)CC1 ZINC000001352160 194099803 /nfs/dbraw/zinc/09/98/03/194099803.db2.gz VJLGYEDCVLXDGU-UHFFFAOYSA-N -1 3 454.962 3.503 40 0 JHABHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1 ZINC000001501549 194126057 /nfs/dbraw/zinc/12/60/57/194126057.db2.gz ZLVPFHQJLPPWOW-UHFFFAOYSA-N -1 3 478.979 3.901 40 0 JHABHM COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3c(C)cc(C)cc3C)[n-]c2=O)cc1 ZINC000022720601 523249425 /nfs/dbraw/zinc/24/94/25/523249425.db2.gz OTTQQHDAXOFSLQ-UHFFFAOYSA-N -1 3 450.524 3.557 40 0 JHABHM COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3cc(Cl)ccc3C)[n-]c2=O)cc1 ZINC000022720599 523250637 /nfs/dbraw/zinc/25/06/37/523250637.db2.gz WVBVKSKOZQHXMU-UHFFFAOYSA-N -1 3 456.915 3.593 40 0 JHABHM Cc1ccc(-c2csc(NC(=O)CSc3nnc4[n-]c(=O)c(C(C)(C)C)nn43)n2)cc1 ZINC000022721198 525783508 /nfs/dbraw/zinc/78/35/08/525783508.db2.gz VXMGNOVOAIQKNX-UHFFFAOYSA-N -1 3 455.569 3.685 40 0 JHABHM Cc1nnc(SCc2cc(=O)[n-]c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)s1 ZINC000013611731 555534472 /nfs/dbraw/zinc/53/44/72/555534472.db2.gz ITKZFDNJQKJCJE-UHFFFAOYSA-N -1 3 468.530 3.568 40 0 JHABHM O=S(=O)([N-]CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(Cl)ccc1Cl ZINC000022227804 555886787 /nfs/dbraw/zinc/88/67/87/555886787.db2.gz AFCOEFZFMMDXHY-UHFFFAOYSA-N -1 3 477.435 3.689 40 0 JHABHM O=C(CCc1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)CC1 ZINC000013083173 556279148 /nfs/dbraw/zinc/27/91/48/556279148.db2.gz BZPQLQMYWXVIIW-UHFFFAOYSA-N -1 3 476.968 3.967 40 0 JHABHM O=C(c1ccco1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(Cl)cc3Cl)c(=O)[n-]2)C1 ZINC000013083665 556280613 /nfs/dbraw/zinc/28/06/13/556280613.db2.gz UTWOQHKUCJPIPE-CYBMUJFWSA-N -1 3 473.320 3.895 40 0 JHABHM COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)cc1OC ZINC000033405668 569625933 /nfs/dbraw/zinc/62/59/33/569625933.db2.gz CCEGWCMZLJOBDM-UHFFFAOYSA-N -1 3 484.574 3.551 40 0 JHABHM CCC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000034713817 569651480 /nfs/dbraw/zinc/65/14/80/569651480.db2.gz QFTJCRQXCZKIKU-AWEZNQCLSA-N -1 3 455.374 3.934 40 0 JHABHM COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000101231008 569787651 /nfs/dbraw/zinc/78/76/51/569787651.db2.gz NSOLINBOXUOZHN-HFMPRLQTSA-N -1 3 478.476 3.903 40 0 JHABHM CC(=O)Nc1ccc(NC(=O)CSc2nc(-c3cc(Br)ccc3[O-])n[nH]2)cc1 ZINC000038172299 569799786 /nfs/dbraw/zinc/79/97/86/569799786.db2.gz JUVHSACKESBSGG-UHFFFAOYSA-N -1 3 462.329 3.629 40 0 JHABHM CC(=O)Nc1ccc(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3[O-])n2)cc1 ZINC000038172299 569799787 /nfs/dbraw/zinc/79/97/87/569799787.db2.gz JUVHSACKESBSGG-UHFFFAOYSA-N -1 3 462.329 3.629 40 0 JHABHM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000039773394 569811895 /nfs/dbraw/zinc/81/18/95/569811895.db2.gz AJUSGPSVFVDUKN-UHFFFAOYSA-N -1 3 474.583 3.934 40 0 JHABHM CCCCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCC[C@@H]4CC)[n-]c(=O)c32)cc1 ZINC000040390465 569824853 /nfs/dbraw/zinc/82/48/53/569824853.db2.gz MWTSLASUCLHMEY-RBUKOAKNSA-N -1 3 495.580 3.560 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)c2)cc1 ZINC000107640989 569856785 /nfs/dbraw/zinc/85/67/85/569856785.db2.gz GATUDKPFYOMBQY-UHFFFAOYSA-N -1 3 497.592 3.971 40 0 JHABHM COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C ZINC000222802952 569891411 /nfs/dbraw/zinc/89/14/11/569891411.db2.gz XUKYJRZLTVVLSX-UHFFFAOYSA-N -1 3 488.537 3.647 40 0 JHABHM COc1ccc(S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)cc1N1C(=O)CCC1=O ZINC000222948164 569895237 /nfs/dbraw/zinc/89/52/37/569895237.db2.gz IBPPLTSUGINORU-UHFFFAOYSA-N -1 3 466.515 3.728 40 0 JHABHM COc1ccc(CN(C)S(=O)(=O)c2nnc([N-]C(=O)c3ccc(Cl)cc3Cl)s2)cc1 ZINC000223354580 569908404 /nfs/dbraw/zinc/90/84/04/569908404.db2.gz KSAPRPRDXSQMIE-UHFFFAOYSA-N -1 3 487.390 3.927 40 0 JHABHM CCOc1ccc([C@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1OCC ZINC000223362839 569908828 /nfs/dbraw/zinc/90/88/28/569908828.db2.gz GIKYMKJUKOJJDH-HNNXBMFYSA-N -1 3 490.607 3.936 40 0 JHABHM COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)[N-]c1nnc(-c2ccc(Cl)cc2)s1 ZINC000224406928 569943637 /nfs/dbraw/zinc/94/36/37/569943637.db2.gz QNKNWQXUEGRWBN-UHFFFAOYSA-N -1 3 478.983 3.904 40 0 JHABHM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCc3ccc(CN4CCOCC4)cc3)c2C)cc1 ZINC000224561868 569948486 /nfs/dbraw/zinc/94/84/86/569948486.db2.gz DUHRTHMYZXFQMC-UHFFFAOYSA-N -1 3 493.629 3.866 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)cc1Cl ZINC000408597656 569967488 /nfs/dbraw/zinc/96/74/88/569967488.db2.gz ZWYAWPSLFXYCPG-UHFFFAOYSA-N -1 3 473.938 3.566 40 0 JHABHM Cc1ccc2c(c1)OC(C)(C)C[C@H]2[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 ZINC000225037284 569970964 /nfs/dbraw/zinc/97/09/64/569970964.db2.gz KJPDZIRVALAYBN-QGZVFWFLSA-N -1 3 472.592 3.988 40 0 JHABHM COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)[N-]c1nnc(-c2ccc(C)cc2)s1 ZINC000225110328 569975565 /nfs/dbraw/zinc/97/55/65/569975565.db2.gz OOVFKPYZHFHWPG-UHFFFAOYSA-N -1 3 458.565 3.559 40 0 JHABHM CSc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(C)CC3)cc2)cc1NC(=O)C(C)C ZINC000225122339 569976354 /nfs/dbraw/zinc/97/63/54/569976354.db2.gz YEVVFKQYSTYPKT-UHFFFAOYSA-N -1 3 462.641 3.556 40 0 JHABHM Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)cc1Cl ZINC000408661882 570001260 /nfs/dbraw/zinc/00/12/60/570001260.db2.gz WHFWNDNVCSZBQG-LBPRGKRZSA-N -1 3 498.750 3.630 40 0 JHABHM CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(Cc4ccccc4OCC(=O)[O-])C[C@H]3C[C@@H]21 ZINC000257272308 570130264 /nfs/dbraw/zinc/13/02/64/570130264.db2.gz NBXICJYUOAOVKG-XICBGYMWSA-N -1 3 453.535 3.995 40 0 JHABHM CS(=O)(=O)c1cn[n-]c1C[C@@H]1CCCN(Cc2ccccc2OCc2cccc(F)c2)C1 ZINC000257292949 570136401 /nfs/dbraw/zinc/13/64/01/570136401.db2.gz QNOQUSVKPHPJQQ-SFHVURJKSA-N -1 3 457.571 3.986 40 0 JHABHM CS(=O)(=O)c1c[n-]nc1C[C@@H]1CCCN(Cc2ccccc2OCc2cccc(F)c2)C1 ZINC000257292949 570136403 /nfs/dbraw/zinc/13/64/03/570136403.db2.gz QNOQUSVKPHPJQQ-SFHVURJKSA-N -1 3 457.571 3.986 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCCCCC3)cc2)cc1Cl ZINC000408557370 570198181 /nfs/dbraw/zinc/19/81/81/570198181.db2.gz GTWOOOIBYUESGZ-UHFFFAOYSA-N -1 3 452.960 3.931 40 0 JHABHM CC(C)OCCCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000408559608 570199892 /nfs/dbraw/zinc/19/98/92/570199892.db2.gz MVDZOQXGYLKPBM-UHFFFAOYSA-N -1 3 485.400 3.560 40 0 JHABHM COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(OC)c(Cl)c3)cc2)cc1 ZINC000408560308 570200307 /nfs/dbraw/zinc/20/03/07/570200307.db2.gz OKLGVPWSXMKTGX-UHFFFAOYSA-N -1 3 490.965 3.853 40 0 JHABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1)N1CCCCC1 ZINC000408562375 570201747 /nfs/dbraw/zinc/20/17/47/570201747.db2.gz ZKVJZIYKSGGTAJ-UHFFFAOYSA-N -1 3 453.358 3.641 40 0 JHABHM CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)c1 ZINC000408584379 570207579 /nfs/dbraw/zinc/20/75/79/570207579.db2.gz OWVRVVQOUNWGAU-UHFFFAOYSA-N -1 3 453.520 3.772 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCCOC(C)C)c(Cl)c2)cc1 ZINC000408589422 570208736 /nfs/dbraw/zinc/20/87/36/570208736.db2.gz FOHNXMJMXZTFHD-UHFFFAOYSA-N -1 3 454.976 3.759 40 0 JHABHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(C(=O)c4ccccc4C)CC2)[n-]c3=O)c1 ZINC000001324546 194085415 /nfs/dbraw/zinc/08/54/15/194085415.db2.gz XSRKGNWVYUFVJM-UHFFFAOYSA-N -1 3 456.550 3.508 40 0 JHABHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(C(=O)c4ccc(Cl)cc4)CC2)[n-]c3=O)c1 ZINC000001324569 194085884 /nfs/dbraw/zinc/08/58/84/194085884.db2.gz HBPBGYRPQOLLIX-UHFFFAOYSA-N -1 3 476.968 3.853 40 0 JHABHM O=C(c1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccc(Cl)cc3Cl)c(=O)[n-]2)CC1 ZINC000001325074 194086183 /nfs/dbraw/zinc/08/61/83/194086183.db2.gz QNKFZHNXCWMSJG-UHFFFAOYSA-N -1 3 483.359 3.890 40 0 JHABHM O=C(c1cccc(Cl)c1)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000001334737 194093530 /nfs/dbraw/zinc/09/35/30/194093530.db2.gz MXLGTDJYNUVUPL-INIZCTEOSA-N -1 3 483.359 3.890 40 0 JHABHM O=C(Nc1ccc(F)cc1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c([N-]S(=O)(=O)c3cccs3)ccc12 ZINC000003841419 194363476 /nfs/dbraw/zinc/36/34/76/194363476.db2.gz WDISWSZBIULBMU-LSDHHAIUSA-N -1 3 488.566 3.501 40 0 biogenic,in-vitro JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(CN4CCOCC4)c3)cc2)cc1 ZINC000020492850 521132475 /nfs/dbraw/zinc/13/24/75/521132475.db2.gz OCUKSWGDFFBWLV-UHFFFAOYSA-N -1 3 495.601 3.971 40 0 JHABHM COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2cc(Cl)ccc2OC)cc1 ZINC000020009433 524062554 /nfs/dbraw/zinc/06/25/54/524062554.db2.gz QLNBNXFBQWSBAR-OAQYLSRUSA-N -1 3 488.993 3.563 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(OC)c3)cc2)cc1 ZINC000020460186 524691086 /nfs/dbraw/zinc/69/10/86/524691086.db2.gz POYZOSFQBQGAHN-INIZCTEOSA-N -1 3 456.520 3.911 40 0 JHABHM C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(=O)N3)C1 ZINC000040388650 524888710 /nfs/dbraw/zinc/88/87/10/524888710.db2.gz YWSNOBZTGRVLBX-GVXVVHGQSA-N -1 3 497.905 3.989 40 0 JHABHM [O-]C(c1ccccc1)=C1[C@H](c2ccc(Br)cc2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000006148062 526797516 /nfs/dbraw/zinc/79/75/16/526797516.db2.gz VHFJHWDMMMTMKN-JKIFEVAISA-N -1 3 459.287 3.718 40 0 JHABHM [O-]C(c1ccccc1)=C1[C@H](c2ccc(Br)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000000946541 553879371 /nfs/dbraw/zinc/87/93/71/553879371.db2.gz VHFJHWDMMMTMKN-KEYYUXOJSA-N -1 3 459.287 3.718 40 0 JHABHM CC(C)(C)CC(=O)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[n-]2)CC1 ZINC000006529147 554548901 /nfs/dbraw/zinc/54/89/01/554548901.db2.gz AAFITTGNWDYGJF-UHFFFAOYSA-N -1 3 460.941 3.910 40 0 JHABHM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)C1CCN(Cc2ccccc2)CC1 ZINC000009062827 554880364 /nfs/dbraw/zinc/88/03/64/554880364.db2.gz HJTSAGRBEQIEHL-UHFFFAOYSA-N -1 3 456.593 3.795 40 0 JHABHM Cc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@@H]4C3=C2[O-])c(C)c1 ZINC000009111514 554899049 /nfs/dbraw/zinc/89/90/49/554899049.db2.gz AEWDXOCFAGWXFQ-POTDNYQPSA-N -1 3 489.535 3.778 40 0 JHABHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(NC(C)=O)cc2)cc1 ZINC000009307018 555079838 /nfs/dbraw/zinc/07/98/38/555079838.db2.gz DSHAQGUAJNATGI-VXNXHJTFSA-N -1 3 457.486 3.705 40 0 JHABHM O=C(c1cnc(-c2ccccc2)[n-]c1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019937284 555554294 /nfs/dbraw/zinc/55/42/94/555554294.db2.gz UDQVBZWMQYSTLL-UHFFFAOYSA-N -1 3 450.542 3.984 40 0 JHABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](Cc1ccccc1)C(=O)NCc1ccc(C)cc1 ZINC000020009415 555584450 /nfs/dbraw/zinc/58/44/50/555584450.db2.gz WBOLDCXTDRDBIO-NRFANRHFSA-N -1 3 472.994 3.863 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(F)c3F)cc2)cc1 ZINC000020020391 555597234 /nfs/dbraw/zinc/59/72/34/555597234.db2.gz LWPZVLGYIYPULJ-UHFFFAOYSA-N -1 3 466.437 3.931 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4=O)cc3)cc2)cc1 ZINC000022869139 555962916 /nfs/dbraw/zinc/96/29/16/555962916.db2.gz VZQZTODJDNIYID-UHFFFAOYSA-N -1 3 479.558 3.871 40 0 JHABHM CC(C)(C)c1ccc(Cn2nnc3c2nc(C2CCN(C(=O)c4ccco4)CC2)[n-]c3=O)cc1 ZINC000013083133 556279013 /nfs/dbraw/zinc/27/90/13/556279013.db2.gz VODJNSMRQSEPEB-UHFFFAOYSA-N -1 3 460.538 3.886 40 0 JHABHM O=C(c1ccc(F)cc1)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000013083582 556280241 /nfs/dbraw/zinc/28/02/41/556280241.db2.gz GSKGJKDAKMKGQV-INIZCTEOSA-N -1 3 466.904 3.788 40 0 JHABHM COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1 ZINC000033597360 569628454 /nfs/dbraw/zinc/62/84/54/569628454.db2.gz SWXHNNBBOXEUJA-UHFFFAOYSA-N -1 3 454.504 3.600 40 0 JHABHM COc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)c(OC)c1 ZINC000033741731 569633082 /nfs/dbraw/zinc/63/30/82/569633082.db2.gz OKAQEKRRRYROIR-UHFFFAOYSA-N -1 3 456.520 3.831 40 0 JHABHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3c([O-])ccc4ccccc43)c(=O)n2[C@H]1c1ccccc1 ZINC000033808957 569635475 /nfs/dbraw/zinc/63/54/75/569635475.db2.gz NXVDJIYLXSJKBL-FCKOQQNDSA-N -1 3 470.550 3.657 40 0 JHABHM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc([O-])c(I)c3)C2=O)o1 ZINC000034881419 569668864 /nfs/dbraw/zinc/66/88/64/569668864.db2.gz JZXBQYNXZOUQPH-VGOFMYFVSA-N -1 3 485.255 3.613 40 0 JHABHM COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1 ZINC000035080054 569674386 /nfs/dbraw/zinc/67/43/86/569674386.db2.gz UPMJDYJMPZBVDV-UHFFFAOYSA-N -1 3 474.922 3.945 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1 ZINC000035387808 569686893 /nfs/dbraw/zinc/68/68/93/569686893.db2.gz KKKJPSLJDXVYEL-UHFFFAOYSA-N -1 3 454.548 3.624 40 0 JHABHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C(=O)OC)cc2)cc1 ZINC000035843178 569714126 /nfs/dbraw/zinc/71/41/26/569714126.db2.gz OXQIDEMFQNVDET-VXNXHJTFSA-N -1 3 472.497 3.923 40 0 JHABHM 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CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc(Br)c1[O-] ZINC000108165832 569858950 /nfs/dbraw/zinc/85/89/50/569858950.db2.gz DMINCDGIGVQOOP-MHWRWJLKSA-N -1 3 483.384 3.848 40 0 JHABHM O=C([N-]c1nnc(S(=O)(=O)N2CCN(c3ccccc3)CC2)s1)c1ccc(Cl)cc1Cl ZINC000223839788 569924804 /nfs/dbraw/zinc/92/48/04/569924804.db2.gz ZMLRLXFPWZGFJV-UHFFFAOYSA-N -1 3 498.417 3.608 40 0 JHABHM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCc3cccc(CN4CCOCC4)c3)c2C)cc1 ZINC000224727361 569954943 /nfs/dbraw/zinc/95/49/43/569954943.db2.gz LAWJSCDJFNNGKD-UHFFFAOYSA-N -1 3 493.629 3.866 40 0 JHABHM CC[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(OC)c(OC)c1 ZINC000224765280 569956675 /nfs/dbraw/zinc/95/66/75/569956675.db2.gz QANLFVLBEXPING-HNNXBMFYSA-N -1 3 496.998 3.891 40 0 JHABHM Cc1cccc(N2CCN(C(=O)[C@@H](C)[N-]S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1C ZINC000408594389 569965484 /nfs/dbraw/zinc/96/54/84/569965484.db2.gz QFFRQTKZUAPXFH-MRXNPFEDSA-N -1 3 470.422 3.626 40 0 JHABHM COc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2C)c(OC)c1 ZINC000408675418 570010232 /nfs/dbraw/zinc/01/02/32/570010232.db2.gz IMHNXLFFGYTFEN-UHFFFAOYSA-N -1 3 474.510 3.970 40 0 JHABHM CCOc1ccc(S(=O)(=O)[N-]c2ccc3sc(C(=O)N4CCOCC4)cc3c2)cc1C ZINC000408713138 570025351 /nfs/dbraw/zinc/02/53/51/570025351.db2.gz LMBSQYVUHKPYAZ-UHFFFAOYSA-N -1 3 460.577 3.882 40 0 JHABHM CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c([O-])c(OC)c3)N(CC(=O)OC)C2=S)cc1 ZINC000409058935 570113143 /nfs/dbraw/zinc/11/31/43/570113143.db2.gz PKUICKRGLXAMLI-YVLHZVERSA-N -1 3 460.939 3.764 40 0 JHABHM CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCN(Cc4ccccc4OCC(=O)[O-])C[C@H]3C[C@H]21 ZINC000257218403 570113578 /nfs/dbraw/zinc/11/35/78/570113578.db2.gz DDACXGLGGPCSDU-KJFBJOSPSA-N -1 3 453.535 3.995 40 0 JHABHM CC(C)(C)C(=O)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)CC1 ZINC000001324990 194086019 /nfs/dbraw/zinc/08/60/19/194086019.db2.gz UVCPJELHWVXQBH-UHFFFAOYSA-N -1 3 463.369 3.622 40 0 JHABHM CC(C)(C)C(=O)N1CCC[C@H](c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)C1 ZINC000001334841 194093389 /nfs/dbraw/zinc/09/33/89/194093389.db2.gz WZZPHLMONILSKG-LBPRGKRZSA-N -1 3 463.369 3.622 40 0 JHABHM O=C(c1ccc(F)cc1F)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000001334647 194093465 /nfs/dbraw/zinc/09/34/65/194093465.db2.gz GAIRINJNOUTBCF-CQSZACIVSA-N -1 3 484.894 3.514 40 0 JHABHM Cc1ccc(C)c(Cn2nnc3c2nc([C@@H]2CCCN(C(=O)c4ccccc4C)C2)[n-]c3=O)c1 ZINC000001333966 194092599 /nfs/dbraw/zinc/09/25/99/194092599.db2.gz YEFMPRPCNAGXBH-LJQANCHMSA-N -1 3 456.550 3.508 40 0 JHABHM Cc1ccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)C2)cc1 ZINC000001334830 194093292 /nfs/dbraw/zinc/09/32/92/194093292.db2.gz IEVOYBMCGMNINV-SFHVURJKSA-N -1 3 462.941 3.545 40 0 JHABHM CC(C)(C)c1ccc(Cn2nnc3c2nc(C2CCN(C(=O)C4CCCC4)CC2)[n-]c3=O)cc1 ZINC000001355288 194100921 /nfs/dbraw/zinc/10/09/21/194100921.db2.gz OUMKNSASUDMQFK-UHFFFAOYSA-N -1 3 462.598 3.757 40 0 JHABHM Cc1nc(N2CCN(c3ccc(F)cc3)CC2)[n-]c(=O)c1Cc1ccc(Br)cc1 ZINC000021266956 195292591 /nfs/dbraw/zinc/29/25/91/195292591.db2.gz GHQIVAYWZCSPMI-UHFFFAOYSA-N -1 3 457.347 3.897 40 0 JHABHM COC(=O)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102865834 130339021 /nfs/dbraw/zinc/33/90/21/130339021.db2.gz TVMHIMKEVYLVGY-RJGXRXQPSA-N -1 3 458.470 3.533 40 0 JHABHM COc1ccc(-c2nn3c(nnc3SCC(=O)c3ccc(Br)cc3)[n-]c2=O)cc1 ZINC000022720516 523250804 /nfs/dbraw/zinc/25/08/04/523250804.db2.gz KBOPVBYYDSFWSG-UHFFFAOYSA-N -1 3 472.324 3.638 40 0 JHABHM Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)C2)cc1 ZINC000006161849 525530885 /nfs/dbraw/zinc/53/08/85/525530885.db2.gz GJDWGKXLZGLVMN-QGZVFWFLSA-N -1 3 498.996 3.505 40 0 JHABHM O=S(=O)([N-]c1ccc(I)cc1F)c1cccc(Br)c1 ZINC000034914100 527250489 /nfs/dbraw/zinc/25/04/89/527250489.db2.gz CSCUPDRPVWUVCY-UHFFFAOYSA-N -1 3 456.074 3.994 40 0 JHABHM O=C([O-])C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 ZINC000020463311 527629689 /nfs/dbraw/zinc/62/96/89/527629689.db2.gz HYQSBSMERCWXHX-SFTDATJTSA-N -1 3 471.548 3.730 40 0 biogenic,in-vitro JHABHM CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3[O-])n2Cc2ccccc2)s1 ZINC000006860995 554559354 /nfs/dbraw/zinc/55/93/54/554559354.db2.gz GEWRPDRFYKWGSI-UHFFFAOYSA-N -1 3 452.565 3.844 40 0 JHABHM CCOC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000008741576 554644007 /nfs/dbraw/zinc/64/40/07/554644007.db2.gz BVKWTDPJMPEXCZ-VXNXHJTFSA-N -1 3 472.497 3.923 40 0 JHABHM Cc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@H]4C3=C2[O-])c(C)c1 ZINC000009111513 554899038 /nfs/dbraw/zinc/89/90/38/554899038.db2.gz AEWDXOCFAGWXFQ-QUMGSSFMSA-N -1 3 489.535 3.778 40 0 JHABHM COC(=O)c1cc2cc(NC(=O)[C@@H](C)[N-]S(=O)(=O)c3cc(Cl)ccc3OC)ccc2s1 ZINC000020016390 555592299 /nfs/dbraw/zinc/59/22/99/555592299.db2.gz SKKAMOLDEGAAFI-LLVKDONJSA-N -1 3 482.967 3.655 40 0 JHABHM COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2C)cc1OC ZINC000020021617 555598750 /nfs/dbraw/zinc/59/87/50/555598750.db2.gz DXYAIYFEOOCORV-UHFFFAOYSA-N -1 3 484.574 3.817 40 0 JHABHM Cc1cc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)ccc1[N-]S(C)(=O)=O ZINC000010314484 555680202 /nfs/dbraw/zinc/68/02/02/555680202.db2.gz RFJAUCLJMVXHGB-UHFFFAOYSA-N -1 3 451.548 3.591 40 0 JHABHM Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000010362177 555697094 /nfs/dbraw/zinc/69/70/94/555697094.db2.gz JFFUKMBECVFTTR-UHFFFAOYSA-N -1 3 477.539 3.559 40 0 JHABHM O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000020530525 555797677 /nfs/dbraw/zinc/79/76/77/555797677.db2.gz AZZRGHQWQHLIBS-UHFFFAOYSA-N -1 3 455.499 3.549 40 0 JHABHM Cc1ccc(NC(=O)CSCc2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)c(C)c1 ZINC000015987531 556101302 /nfs/dbraw/zinc/10/13/02/556101302.db2.gz IGTXZRMSBPNOAS-UHFFFAOYSA-N -1 3 452.515 3.603 40 0 JHABHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3c([O-])ccc4ccccc43)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000059427877 569603595 /nfs/dbraw/zinc/60/35/95/569603595.db2.gz VDCGRLLIBUXVAA-GJFKPFFXSA-N -1 3 484.577 3.966 40 0 JHABHM COc1ccc(S(=O)(=O)[N-]c2ccc(NC(C)=O)cc2)cc1NC(=O)c1ccccc1F ZINC000033717505 569631719 /nfs/dbraw/zinc/63/17/19/569631719.db2.gz AQHMYYCMOZOEQT-UHFFFAOYSA-N -1 3 457.483 3.846 40 0 JHABHM COc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)cc1OC ZINC000034700726 569649038 /nfs/dbraw/zinc/64/90/38/569649038.db2.gz JLAMUVIIYWJWOJ-UHFFFAOYSA-N -1 3 456.520 3.831 40 0 JHABHM CCC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000034713815 569651483 /nfs/dbraw/zinc/65/14/83/569651483.db2.gz QFTJCRQXCZKIKU-CQSZACIVSA-N -1 3 455.374 3.934 40 0 JHABHM C[C@H]1CCCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(Oc4ccccc4)cc2)CC(=O)N3)C1 ZINC000040388817 569824692 /nfs/dbraw/zinc/82/46/92/569824692.db2.gz HGCBJAFVZPMZAD-JXFKEZNVSA-N -1 3 473.533 3.863 40 0 JHABHM O=C(NCc1ccccc1)[C@@H]1CC(=O)Nc2nc(Nc3cc(Cl)cc(Cl)c3)[n-]c(=O)c21 ZINC000040399467 569826682 /nfs/dbraw/zinc/82/66/82/569826682.db2.gz CFYNANGWEOIXKA-OAHLLOKOSA-N -1 3 458.305 3.563 40 0 JHABHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)c1 ZINC000108143960 569858851 /nfs/dbraw/zinc/85/88/51/569858851.db2.gz XXIWTJDKORKLLH-UHFFFAOYSA-N -1 3 479.602 3.832 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3cccc(C)c3)cc2)cc1 ZINC000222704080 569889074 /nfs/dbraw/zinc/88/90/74/569889074.db2.gz PQRTUYJYXMINGL-UHFFFAOYSA-N -1 3 454.548 3.890 40 0 JHABHM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 ZINC000223287140 569906282 /nfs/dbraw/zinc/90/62/82/569906282.db2.gz HCVGNUOKEPTTCV-FGZHOGPDSA-N -1 3 450.564 3.882 40 0 JHABHM CC[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(OC)cc1 ZINC000223557549 569915895 /nfs/dbraw/zinc/91/58/95/569915895.db2.gz BNCHRHQYKYPNCM-INIZCTEOSA-N -1 3 466.972 3.882 40 0 JHABHM CC[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(OC)c(OC)c1 ZINC000224717709 569954595 /nfs/dbraw/zinc/95/45/95/569954595.db2.gz ZAFIOVAPOFBYBE-OAHLLOKOSA-N -1 3 496.998 3.891 40 0 JHABHM 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CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)c1[O-] ZINC000205809011 569874424 /nfs/dbraw/zinc/87/44/24/569874424.db2.gz VQRNIQGHVSWJBX-XNTDXEJSSA-N -1 3 469.357 3.602 40 0 JHABHM COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1 ZINC000222713022 569889317 /nfs/dbraw/zinc/88/93/17/569889317.db2.gz PMEAMRHQGDBULY-UHFFFAOYSA-N -1 3 458.511 3.673 40 0 JHABHM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 ZINC000223287202 569906290 /nfs/dbraw/zinc/90/62/90/569906290.db2.gz HCVGNUOKEPTTCV-YADHBBJMSA-N -1 3 450.564 3.882 40 0 JHABHM COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)[N-]c1nnc(-c2ccccc2)s1 ZINC000223332417 569907851 /nfs/dbraw/zinc/90/78/51/569907851.db2.gz YXWDNKQBFJQHTF-UHFFFAOYSA-N -1 3 472.592 3.887 40 0 JHABHM Cc1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 ZINC000224196218 569936016 /nfs/dbraw/zinc/93/60/16/569936016.db2.gz STSXBXWQNUKJPJ-UHFFFAOYSA-N -1 3 457.364 3.884 40 0 JHABHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCc3cccc(CN4CCOCC4)c3)ccc2C)cc1 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/nfs/dbraw/zinc/02/54/85/570025485.db2.gz VFJYOEPFPVERAT-UHFFFAOYSA-N -1 3 493.632 3.700 40 0 JHABHM CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3c([O-])ccc4ccccc43)sc2=N[C@@H]1c1ccccc1 ZINC000408730788 570029166 /nfs/dbraw/zinc/02/91/66/570029166.db2.gz HULATMJOTZUHSG-DLBLZJNESA-N -1 3 470.550 3.766 40 0 JHABHM CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)cc1 ZINC000225963875 570029867 /nfs/dbraw/zinc/02/98/67/570029867.db2.gz TUIBTBLDQHMGLC-UHFFFAOYSA-N -1 3 479.558 3.912 40 0 JHABHM COc1cc(Br)cc(C(=O)N[C@@H]2CCCC[C@@H](Oc3ccccc3)[C@@H]2O)c1[O-] ZINC000257249916 570123240 /nfs/dbraw/zinc/12/32/40/570123240.db2.gz JKFXKZDUOXARJS-MBOZVWFJSA-N -1 3 450.329 3.644 40 0 JHABHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccccc1C ZINC000408556838 570197821 /nfs/dbraw/zinc/19/78/21/570197821.db2.gz DTRYDZOFWQMRDS-UHFFFAOYSA-N -1 3 454.504 3.828 40 0 JHABHM O=C(Cc1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccc(Cl)cc3Cl)c(=O)[n-]2)CC1 ZINC000001325043 194086231 /nfs/dbraw/zinc/08/62/31/194086231.db2.gz IDVDCHHKVXEGDZ-UHFFFAOYSA-N -1 3 497.386 3.818 40 0 JHABHM O=C(C1CCCC1)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)CC1 ZINC000001355299 194100978 /nfs/dbraw/zinc/10/09/78/194100978.db2.gz HQNMEIMPBQXEHK-UHFFFAOYSA-N -1 3 475.380 3.766 40 0 JHABHM CN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](CCN3CCN(c4ccc(F)cc4)CC3)C2)cc1 ZINC000020463306 522145041 /nfs/dbraw/zinc/14/50/41/522145041.db2.gz OOITXJPUGQDJSK-GOTSBHOMSA-N -1 3 496.627 3.657 40 0 biogenic,in-vitro JHABHM Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3)CC2)c1C ZINC000016350090 524545681 /nfs/dbraw/zinc/54/56/81/524545681.db2.gz QWXZINCMERBGBP-UHFFFAOYSA-N -1 3 479.602 3.832 40 0 JHABHM O=C([N-]C(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C(Cl)(Cl)Cl ZINC000016384622 527459397 /nfs/dbraw/zinc/45/93/97/527459397.db2.gz ULUHPEYVPVYWLY-UHFFFAOYSA-N -1 3 450.697 3.725 40 0 JHABHM COC(=O)c1cc(-c2ccc(O)c(OC)c2)n2c([N-]C(=O)Nc3ccc(Cl)cc3)nnc2n1 ZINC000000644744 553725775 /nfs/dbraw/zinc/72/57/75/553725775.db2.gz YQAVBULOPFZSFY-UHFFFAOYSA-N -1 3 468.857 3.590 40 0 JHABHM CCOC(=O)C(=O)[N-]c1sc(C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1C(=O)OC ZINC000006544834 554549408 /nfs/dbraw/zinc/54/94/08/554549408.db2.gz KXOMZYPYVKXSQE-UHFFFAOYSA-N -1 3 458.414 3.616 40 0 JHABHM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000009459274 555226888 /nfs/dbraw/zinc/22/68/88/555226888.db2.gz VBUCAXWMOKTTLE-GIWBLDEGSA-N -1 3 492.459 3.592 40 0 JHABHM COc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000020009865 555585967 /nfs/dbraw/zinc/58/59/67/555585967.db2.gz SMFQUEAFSXFQRK-HXUWFJFHSA-N -1 3 488.993 3.563 40 0 JHABHM COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1OC ZINC000020019909 555596224 /nfs/dbraw/zinc/59/62/24/555596224.db2.gz WBBJZEXHBJFKJZ-QGZVFWFLSA-N -1 3 470.547 3.761 40 0 JHABHM COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2C)cc1OC ZINC000020022347 555600042 /nfs/dbraw/zinc/60/00/42/555600042.db2.gz NJRKELMKLVSXQA-UHFFFAOYSA-N -1 3 470.547 3.508 40 0 JHABHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl ZINC000020047731 555617967 /nfs/dbraw/zinc/61/79/67/555617967.db2.gz JNGILGYRLJGNEB-UHFFFAOYSA-N -1 3 461.893 3.693 40 0 JHABHM COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000013810861 555626190 /nfs/dbraw/zinc/62/61/90/555626190.db2.gz NSOLINBOXUOZHN-DPLHUUCSSA-N -1 3 478.476 3.903 40 0 JHABHM Cc1ccc(C)c(Cn2nnc3c2nc([C@H]2CCCN(C(=O)c4c(F)cccc4F)C2)[n-]c3=O)c1 ZINC000013083335 556279556 /nfs/dbraw/zinc/27/95/56/556279556.db2.gz QOISXADPQIQLGJ-INIZCTEOSA-N -1 3 478.503 3.890 40 0 JHABHM O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000013083580 556279951 /nfs/dbraw/zinc/27/99/51/556279951.db2.gz GSKGJKDAKMKGQV-MRXNPFEDSA-N -1 3 466.904 3.788 40 0 JHABHM O=C(c1ccco1)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(Cl)cc3Cl)c(=O)[n-]2)C1 ZINC000013083667 556280815 /nfs/dbraw/zinc/28/08/15/556280815.db2.gz UTWOQHKUCJPIPE-ZDUSSCGKSA-N -1 3 473.320 3.895 40 0 JHABHM CCS(=O)(=O)[N-]c1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2)cc1 ZINC000035314516 569680397 /nfs/dbraw/zinc/68/03/97/569680397.db2.gz DOMLIHVZJSULLL-UHFFFAOYSA-N -1 3 452.945 3.882 40 0 JHABHM COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OC)c(OC)c2OC)c1 ZINC000101241931 569787923 /nfs/dbraw/zinc/78/79/23/569787923.db2.gz JREKFDACKUMLND-SLSDLSHTSA-N -1 3 490.512 3.772 40 0 JHABHM Cc1ccccc1NC(=O)C1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[n-]c(=O)c21 ZINC000038828138 569808118 /nfs/dbraw/zinc/80/81/18/569808118.db2.gz BTWJCEQNDYIZBT-FQEVSTJZSA-N -1 3 471.561 3.602 40 0 JHABHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2c1ccncc1 ZINC000102730169 569818053 /nfs/dbraw/zinc/81/80/53/569818053.db2.gz VHGXZBAMWQAXLX-UFYCRDLUSA-N -1 3 450.292 3.895 40 0 JHABHM O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2c1ccncc1 ZINC000102730173 569818148 /nfs/dbraw/zinc/81/81/48/569818148.db2.gz VHGXZBAMWQAXLX-AABGKKOBSA-N -1 3 450.292 3.895 40 0 JHABHM C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(=O)N3)C1 ZINC000040388652 569824522 /nfs/dbraw/zinc/82/45/22/569824522.db2.gz YWSNOBZTGRVLBX-WZRBSPASSA-N -1 3 497.905 3.989 40 0 JHABHM O=C(NC1CCCCC1)[C@H]1CC(=O)Nc2nc(Nc3cc(Cl)cc(Cl)c3)[n-]c(=O)c21 ZINC000040399505 569826706 /nfs/dbraw/zinc/82/67/06/569826706.db2.gz XAHOFUPBBMAUNT-AWEZNQCLSA-N -1 3 450.326 3.695 40 0 JHABHM COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2cccc4ccccc42)CC(=O)N3)cc1 ZINC000040399821 569827054 /nfs/dbraw/zinc/82/70/54/569827054.db2.gz RDHHOJDVKDVUNN-SFHVURJKSA-N -1 3 455.474 3.740 40 0 JHABHM CCOc1ccccc1NC(=O)C1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[n-]c(=O)c21 ZINC000040400227 569827365 /nfs/dbraw/zinc/82/73/65/569827365.db2.gz NGONTDUADFMXBG-CQSZACIVSA-N -1 3 487.438 3.996 40 0 JHABHM Cc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(Br)cc2)CC(=O)N3)cc1 ZINC000040400472 569827600 /nfs/dbraw/zinc/82/76/00/569827600.db2.gz NDYTVYVZXLDKJS-HNNXBMFYSA-N -1 3 468.311 3.649 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4F)CC3)c(C)c2)cc1 ZINC000108927320 569859881 /nfs/dbraw/zinc/85/98/81/569859881.db2.gz MUSPOMRPQIDAPM-UHFFFAOYSA-N -1 3 497.592 3.971 40 0 JHABHM COc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1OC ZINC000108949995 569859985 /nfs/dbraw/zinc/85/99/85/569859985.db2.gz YWHNOVXEBMBNJX-UHFFFAOYSA-N -1 3 460.483 3.661 40 0 JHABHM CC[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2 ZINC000139112128 569867222 /nfs/dbraw/zinc/86/72/22/569867222.db2.gz LDTHKSVJCCNZKX-UKRRQHHQSA-N -1 3 479.459 3.502 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCOc4ccccc43)cc2)cc1 ZINC000222704892 569889133 /nfs/dbraw/zinc/88/91/33/569889133.db2.gz CTHPMDDBETUTCI-UHFFFAOYSA-N -1 3 468.531 3.691 40 0 JHABHM COc1ccc(Br)cc1S(=O)(=O)[N-]Cc1nc(-c2cccc(Cl)c2)no1 ZINC000223153577 569901316 /nfs/dbraw/zinc/90/13/16/569901316.db2.gz RTYOQBSAXDTGCN-UHFFFAOYSA-N -1 3 458.721 3.640 40 0 JHABHM COc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3)cc2)cc1N1C(=O)CCC1=O ZINC000223350715 569908293 /nfs/dbraw/zinc/90/82/93/569908293.db2.gz SNUTXXAMHGIIGE-UHFFFAOYSA-N -1 3 452.488 3.942 40 0 JHABHM CSc1ccc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)cc2)cc1C(=O)N1CCC(C)CC1 ZINC000225002669 569968463 /nfs/dbraw/zinc/96/84/63/569968463.db2.gz OKFHLSWGDZDICP-UHFFFAOYSA-N -1 3 489.663 3.918 40 0 JHABHM CCOc1cccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 ZINC000225102579 569975187 /nfs/dbraw/zinc/97/51/87/569975187.db2.gz ZOWZVWCZXNPDTE-UHFFFAOYSA-N -1 3 487.390 3.974 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC3CCCCC3)c(Cl)c2)cc1 ZINC000408635662 569985931 /nfs/dbraw/zinc/98/59/31/569985931.db2.gz GWNQWDKNSUZBND-UHFFFAOYSA-N -1 3 452.960 3.977 40 0 JHABHM COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccs2)ccc1[N-]S(C)(=O)=O ZINC000225415172 569995709 /nfs/dbraw/zinc/99/57/09/569995709.db2.gz QJXAEIBXDKFACN-RBUKOAKNSA-N -1 3 460.606 3.700 40 0 JHABHM Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)cc1Cl ZINC000408661880 570001246 /nfs/dbraw/zinc/00/12/46/570001246.db2.gz WHFWNDNVCSZBQG-GFCCVEGCSA-N -1 3 498.750 3.630 40 0 JHABHM Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000408661980 570001339 /nfs/dbraw/zinc/00/13/39/570001339.db2.gz WPJSVDJEUMFVCI-GFCCVEGCSA-N -1 3 498.750 3.630 40 0 JHABHM COc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2C)cc1OC ZINC000408674919 570009716 /nfs/dbraw/zinc/00/97/16/570009716.db2.gz DYXUAOAOWQCWHL-UHFFFAOYSA-N -1 3 456.520 3.831 40 0 JHABHM COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C ZINC000408675870 570010395 /nfs/dbraw/zinc/01/03/95/570010395.db2.gz LKTLRUNDVUXOAZ-UHFFFAOYSA-N -1 3 472.494 3.739 40 0 JHABHM Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1OCC(=O)N1CCN(c2ccccc2)CC1 ZINC000408677845 570011158 /nfs/dbraw/zinc/01/11/58/570011158.db2.gz RXGVHSJMWSJEIT-UHFFFAOYSA-N -1 3 483.565 3.663 40 0 JHABHM CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)cc1 ZINC000408701132 570021657 /nfs/dbraw/zinc/02/16/57/570021657.db2.gz RYSPEXOKKVILMS-UHFFFAOYSA-N -1 3 489.575 3.510 40 0 JHABHM Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)c1 ZINC000408924980 570078182 /nfs/dbraw/zinc/07/81/82/570078182.db2.gz QZEXRNURBKILCC-UHFFFAOYSA-N -1 3 465.575 3.880 40 0 JHABHM CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)C2)cc1 ZINC000260717713 570155139 /nfs/dbraw/zinc/15/51/39/570155139.db2.gz PFXGVGCNQLCJQY-IBGZPJMESA-N -1 3 496.589 3.596 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1Cl ZINC000408550454 570194977 /nfs/dbraw/zinc/19/49/77/570194977.db2.gz CHKNWPKASLMPKR-UHFFFAOYSA-N -1 3 474.966 3.887 40 0 JHABHM CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000408593146 570209686 /nfs/dbraw/zinc/20/96/86/570209686.db2.gz LQWWOFRLWCVWGR-CQSZACIVSA-N -1 3 455.374 3.789 40 0 JHABHM Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc([N-]S(C)(=O)=O)cc2)o1 ZINC000001329777 194088974 /nfs/dbraw/zinc/08/89/74/194088974.db2.gz NGUVMPPBYDBIKM-UHFFFAOYSA-N -1 3 452.945 3.801 40 0 JHABHM C=C(OCCCC)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1 ZINC000022609902 518654136 /nfs/dbraw/zinc/65/41/36/518654136.db2.gz WOZXKGFREGDDQH-IBGZPJMESA-N -1 3 465.554 3.612 40 0 JHABHM CN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](CCN3CCN(c4ccccc4)CC3)C2)cc1 ZINC000012481399 522144886 /nfs/dbraw/zinc/14/48/86/522144886.db2.gz YHRQAXLLKCNINV-ZEQRLZLVSA-N -1 3 478.637 3.518 40 0 biogenic,in-vitro JHABHM COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)CC1 ZINC000016293311 524546167 /nfs/dbraw/zinc/54/61/67/524546167.db2.gz LSKZPRKSBCFVTO-UHFFFAOYSA-N -1 3 495.601 3.532 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(OC)c3)cc2)cc1 ZINC000020460185 524693464 /nfs/dbraw/zinc/69/34/64/524693464.db2.gz POYZOSFQBQGAHN-MRXNPFEDSA-N -1 3 456.520 3.911 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(F)cc3)cc2)cc1 ZINC000022536936 524694364 /nfs/dbraw/zinc/69/43/64/524694364.db2.gz LHYJBASXPGNKCS-MRXNPFEDSA-N -1 3 458.511 3.891 40 0 JHABHM COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)c1 ZINC000016293419 524851562 /nfs/dbraw/zinc/85/15/62/524851562.db2.gz SOZSFHGMMDVLEC-UHFFFAOYSA-N -1 3 456.520 3.831 40 0 JHABHM CS(=O)(=O)[N-]c1ccc(Cl)c(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c1 ZINC000022524709 525220195 /nfs/dbraw/zinc/22/01/95/525220195.db2.gz XAWBJJDHWXTLJI-UHFFFAOYSA-N -1 3 471.966 3.936 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(CN4CCOCC4)c3)cc2)cc1 ZINC000020489706 525301220 /nfs/dbraw/zinc/30/12/20/525301220.db2.gz QCYYDTXQSCMYBX-UHFFFAOYSA-N -1 3 465.575 3.880 40 0 JHABHM O=C(C1CCCCC1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)CC1 ZINC000006529490 554548882 /nfs/dbraw/zinc/54/88/82/554548882.db2.gz DQWMZQZVUDMRAF-UHFFFAOYSA-N -1 3 454.962 3.915 40 0 JHABHM N=C(Nc1ccccc1C(F)(F)F)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[n-]1 ZINC000013634121 555543866 /nfs/dbraw/zinc/54/38/66/555543866.db2.gz AOVWMEPXIWZOQB-UHFFFAOYSA-N -1 3 487.471 3.515 40 0 JHABHM COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1OC ZINC000020019912 555596190 /nfs/dbraw/zinc/59/61/90/555596190.db2.gz WBBJZEXHBJFKJZ-KRWDZBQOSA-N -1 3 470.547 3.761 40 0 JHABHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(NC(C)=O)cc2)cc1 ZINC000013803534 555622128 /nfs/dbraw/zinc/62/21/28/555622128.db2.gz DSHAQGUAJNATGI-HJOGWXRNSA-N -1 3 457.486 3.705 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)cc2)cc1 ZINC000010365994 555697956 /nfs/dbraw/zinc/69/79/56/555697956.db2.gz TYCQXEJPBCRTAH-UHFFFAOYSA-N -1 3 473.576 3.728 40 0 JHABHM Cc1cc(C)cc(NC(=O)CSCc2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)c1 ZINC000015987534 556101600 /nfs/dbraw/zinc/10/16/00/556101600.db2.gz LYMXLQLJJREWLU-UHFFFAOYSA-N -1 3 452.515 3.603 40 0 JHABHM COc1cc2c(c(OC)c1OC)-c1cc(I)c([O-])cc1[C@H](NC(C)=O)CC2 ZINC000017289589 556251784 /nfs/dbraw/zinc/25/17/84/556251784.db2.gz NTJNSPIBKNYJBX-OAHLLOKOSA-N -1 3 483.302 3.813 40 0 JHABHM COC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OC)cc2OC)cc1 ZINC000018067791 556283174 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40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCOc4ccccc43)cc2)cc1Cl ZINC000222732940 569889805 /nfs/dbraw/zinc/88/98/05/569889805.db2.gz WAMGWQLRAAAORX-UHFFFAOYSA-N -1 3 488.949 3.954 40 0 JHABHM COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2C)cc1 ZINC000222795994 569891290 /nfs/dbraw/zinc/89/12/90/569891290.db2.gz LLGNVQRMMVLDEZ-UHFFFAOYSA-N -1 3 454.548 3.842 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCOc4ccccc43)c(C)c2)cc1 ZINC000222807810 569891627 /nfs/dbraw/zinc/89/16/27/569891627.db2.gz ANZCRNARTHWOFA-UHFFFAOYSA-N -1 3 482.558 3.999 40 0 JHABHM CC(C)(C)c1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)n2)cc1 ZINC000223604416 569917571 /nfs/dbraw/zinc/91/75/71/569917571.db2.gz RIPRALQLJJESJU-UHFFFAOYSA-N -1 3 454.552 3.639 40 0 JHABHM CC[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1)c1ccc(OC)c(OC)c1 ZINC000224034089 569931328 /nfs/dbraw/zinc/93/13/28/569931328.db2.gz FWUPRBGVXUFNQY-INIZCTEOSA-N -1 3 476.580 3.546 40 0 JHABHM 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/nfs/dbraw/zinc/00/96/55/570009655.db2.gz NCNXDMNAYUVDLN-UHFFFAOYSA-N -1 3 498.557 3.999 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cc(OC)ccc3OC)c(C)c2)cc1 ZINC000408674903 570009692 /nfs/dbraw/zinc/00/96/92/570009692.db2.gz MAUNPCUKNYMVNF-UHFFFAOYSA-N -1 3 486.546 3.839 40 0 JHABHM CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2C)CC1 ZINC000408675315 570010168 /nfs/dbraw/zinc/01/01/68/570010168.db2.gz HKDWHVBQIVOOOX-UHFFFAOYSA-N -1 3 494.997 3.630 40 0 JHABHM COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)[N-]c1nnc(SC(C)C)s1 ZINC000225808844 570022944 /nfs/dbraw/zinc/02/29/44/570022944.db2.gz RJZMTQLTOZTRJA-UHFFFAOYSA-N -1 3 470.642 3.720 40 0 JHABHM COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(OC)c2)cc1NC(=O)c1ccccc1F ZINC000408555852 570197097 /nfs/dbraw/zinc/19/70/97/570197097.db2.gz HBWQLXAFGYVQQZ-UHFFFAOYSA-N -1 3 460.483 3.905 40 0 JHABHM O=C(c1c(F)cccc1F)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000001325160 194086219 /nfs/dbraw/zinc/08/62/19/194086219.db2.gz 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CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(I)cc2)c(Cl)c1 ZINC000020491249 525219530 /nfs/dbraw/zinc/21/95/30/525219530.db2.gz AUZQYVGMOKORTN-UHFFFAOYSA-N -1 3 450.685 3.568 40 0 JHABHM Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)C2)cc1 ZINC000006161924 525532282 /nfs/dbraw/zinc/53/22/82/525532282.db2.gz GBZICTYIFIJJFE-QGZVFWFLSA-N -1 3 498.996 3.505 40 0 JHABHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)cc2Cl)cc1 ZINC000020460836 525601209 /nfs/dbraw/zinc/60/12/09/525601209.db2.gz PZIXSAHMOILTDB-UHFFFAOYSA-N -1 3 484.965 3.892 40 0 JHABHM Cc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H]([N-]S(=O)(=O)c4cccs4)[C@H]2C(=O)N3)c1C ZINC000008296879 554565098 /nfs/dbraw/zinc/56/50/98/554565098.db2.gz GCHDDQYIRZASKX-UNMCSNQZSA-N -1 3 481.599 3.546 40 0 biogenic,in-vitro JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)c(C)c1 ZINC000019856948 555518306 /nfs/dbraw/zinc/51/83/06/555518306.db2.gz DYNQOBLPMKZBTF-UHFFFAOYSA-N -1 3 487.603 3.752 40 0 JHABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1ccc(F)c(C(F)(F)F)c1 ZINC000020016437 555592281 /nfs/dbraw/zinc/59/22/81/555592281.db2.gz BHZRXKKDAOLUMA-VIFPVBQESA-N -1 3 454.829 3.812 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3OC)cc2)cc1 ZINC000014006473 555668509 /nfs/dbraw/zinc/66/85/09/555668509.db2.gz QXGCWSZZCFVSKT-INIZCTEOSA-N -1 3 456.520 3.911 40 0 JHABHM COc1ccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)C2)cc1 ZINC000013083323 556279401 /nfs/dbraw/zinc/27/94/01/556279401.db2.gz VVQREERFZXJHHK-KRWDZBQOSA-N -1 3 478.940 3.657 40 0 JHABHM CCOc1ccc(-n2c(O)c3n(-c4ccc(C)cc4)[n-]c(C(=O)Nc4ccccc4)c-3c2=O)cc1 ZINC000100982848 569778494 /nfs/dbraw/zinc/77/84/94/569778494.db2.gz GSKSIMHTEPVOHS-VWNXMTODSA-N -1 3 468.513 3.767 40 0 JHABHM CCc1ccccc1NC(=O)C1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[n-]c(=O)c21 ZINC000038828144 569808085 /nfs/dbraw/zinc/80/80/85/569808085.db2.gz VVUQBDJNYXGPAW-NRFANRHFSA-N -1 3 485.588 3.856 40 0 JHABHM C[C@@H]1CCC[C@H](C)N1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 ZINC000038828456 569808343 /nfs/dbraw/zinc/80/83/43/569808343.db2.gz GGJMTMGXIXEZGJ-ZOWXZIJZSA-N -1 3 479.459 3.500 40 0 JHABHM C[C@@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 ZINC000038828460 569808379 /nfs/dbraw/zinc/80/83/79/569808379.db2.gz GGJMTMGXIXEZGJ-JMSVASOKSA-N -1 3 479.459 3.500 40 0 JHABHM C=C(OCC)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@@H]4C)[n-]c(=O)c32)cc1 ZINC000040372792 569824209 /nfs/dbraw/zinc/82/42/09/569824209.db2.gz SUMUDWSZKDSMFN-DOXZYTNZSA-N -1 3 465.554 3.609 40 0 JHABHM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3[O-])C2=O)cc1 ZINC000210813093 569876069 /nfs/dbraw/zinc/87/60/69/569876069.db2.gz ORKNQGIRFSRSPI-CXUHLZMHSA-N -1 3 463.309 3.838 40 0 JHABHM CC[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1)c1ccc(OC)c(C)c1 ZINC000222826589 569892039 /nfs/dbraw/zinc/89/20/39/569892039.db2.gz YERYASBLLYSJGP-QGZVFWFLSA-N -1 3 460.581 3.845 40 0 JHABHM CC[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(OC)cc1 ZINC000223267916 569905443 /nfs/dbraw/zinc/90/54/43/569905443.db2.gz MOPPCICELTXTHL-INIZCTEOSA-N -1 3 466.972 3.882 40 0 JHABHM CC[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1)c1ccc(OC)c(OC)c1 ZINC000223799883 569923750 /nfs/dbraw/zinc/92/37/50/569923750.db2.gz KTMFENNHIHWKCQ-INIZCTEOSA-N -1 3 476.580 3.546 40 0 JHABHM COc1ccc(Nc2cc(NCC[N-]S(=O)(=O)c3ccccc3C(F)(F)F)nc(C)n2)cc1 ZINC000224139125 569934277 /nfs/dbraw/zinc/93/42/77/569934277.db2.gz XJFHRRYRBZXDAU-UHFFFAOYSA-N -1 3 481.500 3.946 40 0 JHABHM COc1ccc(S(=O)(=O)[N-]c2ccc(OC(F)(F)F)cc2)cc1I ZINC000224869874 569961024 /nfs/dbraw/zinc/96/10/24/569961024.db2.gz XNAKAOCNSCRYQZ-UHFFFAOYSA-N -1 3 473.210 3.999 40 0 JHABHM C[C@H](Oc1ccc(S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)cc1)C(=O)N1CCOCC1 ZINC000408600331 569968553 /nfs/dbraw/zinc/96/85/53/569968553.db2.gz AFPZTMGVJDDHOY-FQEVSTJZSA-N -1 3 496.585 3.693 40 0 JHABHM O=C(NCc1cccnc1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408602192 569969444 /nfs/dbraw/zinc/96/94/44/569969444.db2.gz IGGBEAXWUYXDGU-LJQANCHMSA-N -1 3 464.374 3.594 40 0 JHABHM Cc1ccc2c(c1)OC(C)(C)C[C@@H]2[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 ZINC000225037248 569970931 /nfs/dbraw/zinc/97/09/31/569970931.db2.gz KJPDZIRVALAYBN-KRWDZBQOSA-N -1 3 472.592 3.988 40 0 JHABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)Nc1ccc(Br)cc1F ZINC000408621532 569978306 /nfs/dbraw/zinc/97/83/06/569978306.db2.gz LMDHNRVTOCGMDR-SECBINFHSA-N -1 3 465.728 3.556 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccncc3)c(Cl)c2)cc1 ZINC000408635655 569985979 /nfs/dbraw/zinc/98/59/79/569985979.db2.gz GTMOIBRZBIFSSY-UHFFFAOYSA-N -1 3 475.954 3.630 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCc3ccccc3)c(Cl)c2)cc1 ZINC000408637116 569987180 /nfs/dbraw/zinc/98/71/80/569987180.db2.gz XWMSWLMQIWLJHJ-UHFFFAOYSA-N -1 3 474.966 3.887 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCc3ccc(OC)cc3)c(C)c2)cc1 ZINC000408674707 570009429 /nfs/dbraw/zinc/00/94/29/570009429.db2.gz GCQSZYXEHQQASL-UHFFFAOYSA-N -1 3 498.601 3.941 40 0 JHABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)CN(C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)c2)n1 ZINC000226062653 570035231 /nfs/dbraw/zinc/03/52/31/570035231.db2.gz CJAIVXRGGBDDRW-UHFFFAOYSA-N -1 3 498.580 3.847 40 0 JHABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)c2)n1 ZINC000226078992 570036420 /nfs/dbraw/zinc/03/64/20/570036420.db2.gz XNERGIHGZYSUDY-UHFFFAOYSA-N -1 3 488.569 3.575 40 0 JHABHM O=C(CN1C(=O)S/C(=C\c2ccc([O-])c(I)c2)C1=O)Nc1ccccc1F ZINC000408962311 570086367 /nfs/dbraw/zinc/08/63/67/570086367.db2.gz HBHQKVUGGHUZAR-NVNXTCNLSA-N -1 3 498.273 3.811 40 0 JHABHM CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(Cc4ccc(OCC(=O)[O-])cc4)C[C@H]3C[C@@H]21 ZINC000257268462 570129166 /nfs/dbraw/zinc/12/91/66/570129166.db2.gz MLTXCQGNGLZQHE-HLPIXKIESA-N -1 3 453.535 3.995 40 0 JHABHM CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2Cl)CC1 ZINC000408590995 570209143 /nfs/dbraw/zinc/20/91/43/570209143.db2.gz IIFZUEAMMBDCII-UHFFFAOYSA-N -1 3 494.997 3.630 40 0 JHABHM Cc1ccccc1C(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)CC1 ZINC000001324898 194086014 /nfs/dbraw/zinc/08/60/14/194086014.db2.gz VEULDTZKTCKJPG-UHFFFAOYSA-N -1 3 462.941 3.545 40 0 JHABHM O=C(Cc1ccccc1)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(Cl)cc3Cl)c(=O)[n-]2)C1 ZINC000001334870 194093482 /nfs/dbraw/zinc/09/34/82/194093482.db2.gz RFUYPHMZZLGTNG-KRWDZBQOSA-N -1 3 497.386 3.818 40 0 JHABHM O=C(C1CCCCC1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000001352112 194099702 /nfs/dbraw/zinc/09/97/02/194099702.db2.gz WJCYNRFJGBOTQD-KRWDZBQOSA-N -1 3 454.962 3.503 40 0 JHABHM COC(=O)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102865838 130338965 /nfs/dbraw/zinc/33/89/65/130338965.db2.gz TVMHIMKEVYLVGY-XPWALMASSA-N -1 3 458.470 3.533 40 0 JHABHM CC(=O)Oc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2ccncc2)cc1 ZINC000004531298 519759179 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HUVOVPDACWMUPB-UHFFFAOYSA-N -1 3 452.532 3.909 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N(C)c3cccc(OC)c3)cc2)cc1 ZINC000222699433 569888929 /nfs/dbraw/zinc/88/89/29/569888929.db2.gz CSFQZXGWTUNZTA-UHFFFAOYSA-N -1 3 456.520 3.546 40 0 JHABHM CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1 ZINC000222715691 569889377 /nfs/dbraw/zinc/88/93/77/569889377.db2.gz DLKFKSWSJZMHMJ-UHFFFAOYSA-N -1 3 486.521 3.750 40 0 JHABHM CCOc1ccc(-c2noc(C[N-]S(=O)(=O)Cc3cccc(Br)c3)n2)cc1 ZINC000223636764 569918603 /nfs/dbraw/zinc/91/86/03/569918603.db2.gz SNYNRHJVWPQZFH-UHFFFAOYSA-N -1 3 452.330 3.517 40 0 JHABHM Cc1ccc2c(c1)[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c3ccccc3C)s1)CC(C)(C)O2 ZINC000224214609 569936763 /nfs/dbraw/zinc/93/67/63/569936763.db2.gz XLPWJVHPGPAXSB-QGZVFWFLSA-N -1 3 472.592 3.988 40 0 JHABHM COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3)cc2)cc1I ZINC000224912481 569963106 /nfs/dbraw/zinc/96/31/06/569963106.db2.gz QPBICYJNFQIGPS-UHFFFAOYSA-N -1 3 458.321 3.701 40 0 JHABHM 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COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)ccc1[N-]S(C)(=O)=O ZINC000225417148 569995763 /nfs/dbraw/zinc/99/57/63/569995763.db2.gz YIRUKWXILLTSLZ-RTWAWAEBSA-N -1 3 471.608 3.584 40 0 JHABHM COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2C)cc1OC ZINC000408674622 570009220 /nfs/dbraw/zinc/00/92/20/570009220.db2.gz ARSAHBCXXFZXQI-UHFFFAOYSA-N -1 3 484.574 3.551 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCCOC(C)C)c(C)c2)cc1 ZINC000408674973 570009730 /nfs/dbraw/zinc/00/97/30/570009730.db2.gz OAQYIQGHAVWHCQ-UHFFFAOYSA-N -1 3 464.584 3.505 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1 ZINC000408705606 570024721 /nfs/dbraw/zinc/02/47/21/570024721.db2.gz JTYKGKAKCSQUSE-UHFFFAOYSA-N -1 3 467.547 3.585 40 0 JHABHM O=C1N/C(=C\c2ccc([O-])c(I)c2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000408964890 570087101 /nfs/dbraw/zinc/08/71/01/570087101.db2.gz SZPDITNFXWZDNU-ZSOIEALJSA-N -1 3 454.651 3.743 40 0 JHABHM CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000261362625 570167708 /nfs/dbraw/zinc/16/77/08/570167708.db2.gz MHXSAMQWCZHZSB-KRWDZBQOSA-O -1 3 462.349 3.698 40 0 JHABHM CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(I)c1[O-] ZINC000409228995 570176925 /nfs/dbraw/zinc/17/69/25/570176925.db2.gz IGKXTQZDMCRWST-CXUHLZMHSA-N -1 3 478.286 3.797 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3)cc2)cc1Cl ZINC000408551452 570195268 /nfs/dbraw/zinc/19/52/68/570195268.db2.gz HXBGSEOLYOXBCE-UHFFFAOYSA-N -1 3 460.939 3.845 40 0 JHABHM Cc1cccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)C2)c1 ZINC000001334728 194093512 /nfs/dbraw/zinc/09/35/12/194093512.db2.gz HHNUWWOGQDKAKT-SFHVURJKSA-N -1 3 462.941 3.545 40 0 JHABHM COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc(Br)c1[O-] ZINC000000955869 553883733 /nfs/dbraw/zinc/88/37/33/553883733.db2.gz JXKZSLSNRQQZGF-QGZVFWFLSA-N -1 3 456.300 3.682 40 0 JHABHM CCOc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(C(=O)OC)cc1 ZINC000009461832 555230223 /nfs/dbraw/zinc/23/02/23/555230223.db2.gz PHYDEOSRZXMINB-SMIHKQSGSA-N -1 3 472.497 3.923 40 0 JHABHM COc1ccc(CNC(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2cc(Cl)ccc2OC)cc1 ZINC000020009435 555584543 /nfs/dbraw/zinc/58/45/43/555584543.db2.gz QLNBNXFBQWSBAR-NRFANRHFSA-N -1 3 488.993 3.563 40 0 JHABHM COc1ccccc1CNC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000020009868 555585959 /nfs/dbraw/zinc/58/59/59/555585959.db2.gz SMFQUEAFSXFQRK-FQEVSTJZSA-N -1 3 488.993 3.563 40 0 JHABHM COC(=O)c1cc2cc(NC(=O)[C@H](C)[N-]S(=O)(=O)c3cc(Cl)ccc3OC)ccc2s1 ZINC000020016393 555592214 /nfs/dbraw/zinc/59/22/14/555592214.db2.gz SKKAMOLDEGAAFI-NSHDSACASA-N -1 3 482.967 3.655 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(OC)cc3)cc2)cc1 ZINC000020020348 555596998 /nfs/dbraw/zinc/59/69/98/555596998.db2.gz IYICDCSXLVWNFE-QGZVFWFLSA-N -1 3 470.547 3.761 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(OC)cc3)cc2)cc1 ZINC000020020345 555597021 /nfs/dbraw/zinc/59/70/21/555597021.db2.gz IYICDCSXLVWNFE-KRWDZBQOSA-N -1 3 470.547 3.761 40 0 JHABHM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000013748699 555607855 /nfs/dbraw/zinc/60/78/55/555607855.db2.gz MGSRZZZNMSSJNF-GPXNEJASSA-N -1 3 488.496 3.762 40 0 JHABHM Cc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)ccc1NS(C)(=O)=O ZINC000010364068 555697409 /nfs/dbraw/zinc/69/74/09/555697409.db2.gz XEGARYLITDXWKK-UHFFFAOYSA-N -1 3 477.539 3.559 40 0 JHABHM Cc1cc(C)c(NC(=O)CSCc2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)c(C)c1 ZINC000015987536 556101711 /nfs/dbraw/zinc/10/17/11/556101711.db2.gz WPDMEFWAQAVSRL-UHFFFAOYSA-N -1 3 466.542 3.911 40 0 JHABHM Cc1cc(C)cc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)CC2)c1 ZINC000013083150 556279105 /nfs/dbraw/zinc/27/91/05/556279105.db2.gz JDXJAYJVFOYDNL-UHFFFAOYSA-N -1 3 460.513 3.751 40 0 JHABHM CCOC(=O)C1=C(C)N=c2s/c(=C\Cc3cc(Cl)ccc3[O-])c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000059427905 569603587 /nfs/dbraw/zinc/60/35/87/569603587.db2.gz ULZRASDABRIKOA-ZRELAVNMSA-N 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JHABHM CCOc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(C(=O)OC)cc1 ZINC000101025804 569779970 /nfs/dbraw/zinc/77/99/70/569779970.db2.gz PHYDEOSRZXMINB-SGNDLWITSA-N -1 3 472.497 3.923 40 0 JHABHM COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000101239835 569787945 /nfs/dbraw/zinc/78/79/45/569787945.db2.gz CPFPTKVDOSSGQS-HFMPRLQTSA-N -1 3 478.476 3.903 40 0 JHABHM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000102762428 569822523 /nfs/dbraw/zinc/82/25/23/569822523.db2.gz WUNNJFWYEKBKLU-ZFGGDYGUSA-N -1 3 478.476 3.903 40 0 JHABHM CCCCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccccc4)[n-]c(=O)c32)cc1 ZINC000040399191 569826059 /nfs/dbraw/zinc/82/60/59/569826059.db2.gz GHKHJUSOMFIDTN-GOSISDBHSA-N -1 3 475.505 3.535 40 0 JHABHM COc1ccc(C)c(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[n-]c(=O)c32)c1 ZINC000040399320 569826429 /nfs/dbraw/zinc/82/64/29/569826429.db2.gz OCYIKEWJSKFDKH-HNNXBMFYSA-N -1 3 453.886 3.548 40 0 JHABHM Cc1ccccc1NC(=O)C1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[n-]c(=O)c21 ZINC000040400194 569827291 /nfs/dbraw/zinc/82/72/91/569827291.db2.gz GSMRBNFXTLJROE-CQSZACIVSA-N -1 3 457.412 3.905 40 0 JHABHM COc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)c(OC)c1 ZINC000107783188 569857416 /nfs/dbraw/zinc/85/74/16/569857416.db2.gz BVDKHRXSITYEGF-UHFFFAOYSA-N -1 3 456.520 3.831 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCOc4ccccc43)cc2)cc1C ZINC000222680759 569888415 /nfs/dbraw/zinc/88/84/15/569888415.db2.gz GAULXJSLWZFJKE-UHFFFAOYSA-N -1 3 452.532 3.909 40 0 JHABHM COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C ZINC000222796246 569891245 /nfs/dbraw/zinc/89/12/45/569891245.db2.gz AZKFPYPCWUWNJX-UHFFFAOYSA-N -1 3 470.547 3.508 40 0 JHABHM Cc1ccc2c(c1)OC(C)(C)C[C@H]2[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000222868803 569893137 /nfs/dbraw/zinc/89/31/37/569893137.db2.gz SNDLWMIYPXDKHE-MRXNPFEDSA-N -1 3 458.565 3.680 40 0 JHABHM COc1ccccc1CN(C)S(=O)(=O)c1nnc([N-]C(=O)c2ccc(Cl)cc2Cl)s1 ZINC000223766869 569922646 /nfs/dbraw/zinc/92/26/46/569922646.db2.gz JXDADIUOPZPZJM-UHFFFAOYSA-N -1 3 487.390 3.927 40 0 JHABHM CC(C)Oc1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 ZINC000224906753 569962804 /nfs/dbraw/zinc/96/28/04/569962804.db2.gz UPIMDDVYXBIKEC-UHFFFAOYSA-N -1 3 466.972 3.710 40 0 JHABHM C[C@H](Oc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)N1CCOCC1 ZINC000408605874 569970974 /nfs/dbraw/zinc/97/09/74/569970974.db2.gz NTGRDNMSKBEXJI-ZDUSSCGKSA-N -1 3 492.903 3.786 40 0 JHABHM C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)N1CCOCC1 ZINC000408605872 569971030 /nfs/dbraw/zinc/97/10/30/569971030.db2.gz NTGRDNMSKBEXJI-CYBMUJFWSA-N -1 3 492.903 3.786 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(OC)cc3)c(C)c2)cc1 ZINC000408674992 570009824 /nfs/dbraw/zinc/00/98/24/570009824.db2.gz OJFNLQRCMLEOOB-UHFFFAOYSA-N -1 3 456.520 3.831 40 0 JHABHM O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[n-]1)Nc1nc2ccccc2s1 ZINC000227013271 570039746 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/nfs/dbraw/zinc/08/65/19/194086519.db2.gz LIBWRCDLQRPRIZ-MRXNPFEDSA-N -1 3 483.359 3.890 40 0 JHABHM CC(C)(C)C(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(Cl)cc3Cl)c(=O)[n-]2)C1 ZINC000001334865 194093428 /nfs/dbraw/zinc/09/34/28/194093428.db2.gz XATRIDUOBVSGTN-ZDUSSCGKSA-N -1 3 463.369 3.622 40 0 JHABHM CC(C)(C)c1ccc(C(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccccc4)c(=O)[n-]3)C2)cc1 ZINC000001334987 194093642 /nfs/dbraw/zinc/09/36/42/194093642.db2.gz RNNGAPGNMXALAZ-HXUWFJFHSA-N -1 3 470.577 3.880 40 0 JHABHM Cc1ccc(Cn2nnc3c2nc([C@H]2CCCN(C(=O)c4cccc(Cl)c4)C2)[n-]c3=O)cc1 ZINC000001334249 194093016 /nfs/dbraw/zinc/09/30/16/194093016.db2.gz STAXQMCUDAJGJF-SFHVURJKSA-N -1 3 462.941 3.545 40 0 JHABHM CS(=O)(=O)[N-]c1ccc(Cl)c(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)c1 ZINC000020492841 525218437 /nfs/dbraw/zinc/21/84/37/525218437.db2.gz PJYNILUBKWSKSI-UHFFFAOYSA-N -1 3 457.939 3.894 40 0 JHABHM O=C([O-])C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 ZINC000020463280 527630241 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SUMUDWSZKDSMFN-YZVOILCLSA-N -1 3 465.554 3.609 40 0 JHABHM COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc3ccccc31)CC(=O)N2 ZINC000040400015 569827197 /nfs/dbraw/zinc/82/71/97/569827197.db2.gz NKHHTVPNBBCZHZ-MRXNPFEDSA-N -1 3 455.474 3.740 40 0 JHABHM Cc1cccc(NC(=O)C2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[n-]c(=O)c32)c1 ZINC000040400190 569827458 /nfs/dbraw/zinc/82/74/58/569827458.db2.gz LBFHDAMXUNYMOX-OAHLLOKOSA-N -1 3 457.412 3.905 40 0 JHABHM CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)cc1 ZINC000222691678 569888693 /nfs/dbraw/zinc/88/86/93/569888693.db2.gz FPESZKPFHRISRW-UHFFFAOYSA-N -1 3 482.558 3.919 40 0 JHABHM CC(C)CSc1nnc([N-]C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)s1 ZINC000223334895 569907919 /nfs/dbraw/zinc/90/79/19/569907919.db2.gz RSXUPGCZEHUFNW-UHFFFAOYSA-N -1 3 461.034 3.976 40 0 JHABHM CC[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1)c1ccc(OC)c(C)c1 ZINC000223543679 569915391 /nfs/dbraw/zinc/91/53/91/569915391.db2.gz IBVOKJBFNSKFFU-QGZVFWFLSA-N -1 3 460.581 3.845 40 0 JHABHM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCc3cccc(CN4CCOCC4)c3)c2)cc1 ZINC000224727147 569954952 /nfs/dbraw/zinc/95/49/52/569954952.db2.gz OTNULOXUCHDOEF-UHFFFAOYSA-N -1 3 479.602 3.558 40 0 JHABHM O=C(CSc1nnc(-c2cc(Br)ccc2[O-])n1-c1ccccc1)NC[C@@H]1CCCO1 ZINC000408599996 569968276 /nfs/dbraw/zinc/96/82/76/569968276.db2.gz QMUHIXCYPZDQBG-INIZCTEOSA-N -1 3 489.395 3.790 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1Cl ZINC000408600830 569968795 /nfs/dbraw/zinc/96/87/95/569968795.db2.gz CQQBIZSMJDDSHY-UHFFFAOYSA-N -1 3 488.949 3.873 40 0 JHABHM COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)ccc1[N-]S(C)(=O)=O ZINC000225422992 569996142 /nfs/dbraw/zinc/99/61/42/569996142.db2.gz DRRVPZQYDMZXOZ-FGZHOGPDSA-N -1 3 485.635 3.594 40 0 JHABHM COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1C ZINC000408674680 570009333 /nfs/dbraw/zinc/00/93/33/570009333.db2.gz FIPFBDLVKDIHRV-UHFFFAOYSA-N -1 3 484.530 3.609 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(OC)c3)c(C)c2)cc1 ZINC000408675020 570009891 /nfs/dbraw/zinc/00/98/91/570009891.db2.gz PAKKZDVBAKLQIK-UHFFFAOYSA-N -1 3 456.520 3.831 40 0 JHABHM COc1ccccc1C[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 ZINC000225674247 570013846 /nfs/dbraw/zinc/01/38/46/570013846.db2.gz MHKSCAZAWDSZOX-UHFFFAOYSA-N -1 3 473.363 3.584 40 0 JHABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)NC4CCCCC4)cc3)c2)n1 ZINC000226052209 570034567 /nfs/dbraw/zinc/03/45/67/570034567.db2.gz NJSCTMMIEZKMGX-UHFFFAOYSA-N -1 3 494.617 3.928 40 0 JHABHM COc1cc(/C=C2\SC(Nc3ccccc3F)NC2=O)cc(I)c1[O-] ZINC000408802340 570046163 /nfs/dbraw/zinc/04/61/63/570046163.db2.gz ZHFAJOJZBSKYEI-UHFFFAOYSA-N -1 3 471.271 3.907 40 0 JHABHM CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(I)c1[O-] ZINC000409081547 570121844 /nfs/dbraw/zinc/12/18/44/570121844.db2.gz PWWNDRXZJBOTKQ-ZROIWOOFSA-N -1 3 456.280 3.621 40 0 JHABHM COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc(I)c1[O-] ZINC000409087301 570123651 /nfs/dbraw/zinc/12/36/51/570123651.db2.gz STXQLVTUEJTOMJ-ZROIWOOFSA-N -1 3 472.348 3.738 40 0 JHABHM CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(Cc4ccc(OCC(=O)[O-])cc4)C[C@H]3C[C@H]21 ZINC000257268463 570129174 /nfs/dbraw/zinc/12/91/74/570129174.db2.gz MLTXCQGNGLZQHE-QSOCRCLWSA-N -1 3 453.535 3.995 40 0 JHABHM COc1cc(Br)cc(C(=O)N(C)[C@@H]2CCCC[C@@H](Oc3ccccc3)[C@@H]2O)c1[O-] ZINC000257336318 570149423 /nfs/dbraw/zinc/14/94/23/570149423.db2.gz YNXCZOIYVPKZCN-DBXWQHBBSA-N -1 3 464.356 3.986 40 0 JHABHM Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)C2)cc1 ZINC000260769075 570157443 /nfs/dbraw/zinc/15/74/43/570157443.db2.gz KBLOLPBPOWVBPK-IBGZPJMESA-N -1 3 466.563 3.505 40 0 JHABHM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(Cl)c1[O-] ZINC000409198621 570164263 /nfs/dbraw/zinc/16/42/63/570164263.db2.gz IRXDOGQZOQZRDF-IUXPMGMMSA-N -1 3 476.894 3.500 40 0 JHABHM CCOc1cc([C@@H]2Nc3ccccc3-c3c(=O)[n-]c(SC)n[n+]32)cc(Br)c1[O-] ZINC000261366046 570169352 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BOUNVXBZSVCJLV-UHFFFAOYSA-N -1 3 493.629 3.866 40 0 JHABHM COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3)cc2)cc1C(=O)N1CCC(C)CC1 ZINC000224917127 569963298 /nfs/dbraw/zinc/96/32/98/569963298.db2.gz PBOQARVRGIVTSH-UHFFFAOYSA-N -1 3 457.596 3.968 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)c(Cl)c2)cc1 ZINC000408594347 569965457 /nfs/dbraw/zinc/96/54/57/569965457.db2.gz PZPINTGVMFLPFQ-UHFFFAOYSA-N -1 3 488.949 3.873 40 0 JHABHM COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1Cl ZINC000408594444 569965496 /nfs/dbraw/zinc/96/54/96/569965496.db2.gz RYRAJQGNVKJJKF-UHFFFAOYSA-N -1 3 478.929 3.984 40 0 JHABHM CCCCOC(=O)c1ccc(NC(=O)[C@H](C)[N-]S(=O)(=O)c2cc(Cl)ccc2OC)cc1 ZINC000408611898 569972925 /nfs/dbraw/zinc/97/29/25/569972925.db2.gz XLXIXUROEAHXJF-AWEZNQCLSA-N -1 3 468.959 3.611 40 0 JHABHM CC(C)Oc1cccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 ZINC000225131064 569977046 /nfs/dbraw/zinc/97/70/46/569977046.db2.gz QKOKFQCPPKWSAN-UHFFFAOYSA-N -1 3 466.972 3.710 40 0 JHABHM Cc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000408675941 570010491 /nfs/dbraw/zinc/01/04/91/570010491.db2.gz MDQCGFUXZKIZLD-UHFFFAOYSA-N -1 3 483.565 3.663 40 0 JHABHM COc1ccc(-c2nnc([N-]C(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)s2)cc1 ZINC000225698811 570015895 /nfs/dbraw/zinc/01/58/95/570015895.db2.gz URRRGNNIAMJYOL-UHFFFAOYSA-N -1 3 478.983 3.904 40 0 JHABHM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(Br)c1[O-] ZINC000408873348 570060342 /nfs/dbraw/zinc/06/03/42/570060342.db2.gz UBHZZTMQYRVMLI-NVNXTCNLSA-N -1 3 481.299 3.977 40 0 JHABHM CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3[O-])n2C)cc1 ZINC000408541514 570191650 /nfs/dbraw/zinc/19/16/50/570191650.db2.gz CYGBFWFIHPBAMT-UHFFFAOYSA-N -1 3 476.356 3.639 40 0 JHABHM CCOc1ccc(NC(=O)CSCc2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)cc1 ZINC000001221417 194074270 /nfs/dbraw/zinc/07/42/70/194074270.db2.gz BMYXNAHRRKSWAI-UHFFFAOYSA-N -1 3 484.969 3.899 40 0 JHABHM CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccc([N-]S(C)(=O)=O)cc2)o1 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194384202 /nfs/dbraw/zinc/38/42/02/194384202.db2.gz RYSRMNZBRQVREE-AQNXPRMDSA-N -1 3 450.292 3.895 40 0 JHABHM CC(C)(C)CC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 ZINC000020463340 518615125 /nfs/dbraw/zinc/61/51/25/518615125.db2.gz CAZVVCZBZBBFDU-PMACEKPBSA-N -1 3 484.641 3.732 40 0 biogenic,in-vitro JHABHM Cc1cc(I)ccc1NC(=O)c1ccc([N-]S(C)(=O)=O)cc1Cl ZINC000020457035 525013498 /nfs/dbraw/zinc/01/34/98/525013498.db2.gz OPIBZUBBPWQYAC-UHFFFAOYSA-N -1 3 464.712 3.877 40 0 JHABHM Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1 ZINC000020452053 525271529 /nfs/dbraw/zinc/27/15/29/525271529.db2.gz OLGXAUDTBVJCML-UHFFFAOYSA-N -1 3 465.575 3.880 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1 ZINC000016293308 525302195 /nfs/dbraw/zinc/30/21/95/525302195.db2.gz BYSYXRROPREFLU-UHFFFAOYSA-N -1 3 483.565 3.663 40 0 JHABHM CCOc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4C(=O)[O-])[C@@H]3C2=O)c1 ZINC000009345313 555111212 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AZAOOWHSIXUPGA-UHFFFAOYSA-N -1 3 466.304 3.719 40 0 JHABHM [O-]C(c1ccccc1)=C1[C@@H](c2ccc(Br)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000011691789 555800639 /nfs/dbraw/zinc/80/06/39/555800639.db2.gz VHFJHWDMMMTMKN-CPUCHLNUSA-N -1 3 459.287 3.718 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1 ZINC000014400584 555806298 /nfs/dbraw/zinc/80/62/98/555806298.db2.gz BBQLHWWZONGMMN-UHFFFAOYSA-N -1 3 481.574 3.975 40 0 JHABHM CSc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2Cl)cc1C(=O)N1CCOCC1 ZINC000026117753 556247295 /nfs/dbraw/zinc/24/72/95/556247295.db2.gz DKHDYJXKFBXUJN-UHFFFAOYSA-N -1 3 461.392 3.989 40 0 JHABHM Cc1ccc(NC(=O)CSc2nnc(-c3ccc([N-]S(C)(=O)=O)cc3)o2)cc1Br ZINC000034791466 569660331 /nfs/dbraw/zinc/66/03/31/569660331.db2.gz CHRQYTBZAQSWCG-UHFFFAOYSA-N -1 3 497.396 3.910 40 0 JHABHM CCCN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000071980338 569699441 /nfs/dbraw/zinc/69/94/41/569699441.db2.gz HABSSSXKEJQJOX-OAHLLOKOSA-N -1 3 468.394 3.852 40 0 JHABHM COc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@@H](C(=O)[O-])N(Cc3ccc4c(c3)OCO4)C2)c1 ZINC000077272336 569705326 /nfs/dbraw/zinc/70/53/26/569705326.db2.gz QCZCVUBJYKQGOQ-UNMCSNQZSA-N -1 3 482.577 3.916 40 0 in-vitro JHABHM Cc1ccccc1NC(=O)C1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[n-]c(=O)c21 ZINC000038828137 569807996 /nfs/dbraw/zinc/80/79/96/569807996.db2.gz BTWJCEQNDYIZBT-HXUWFJFHSA-N -1 3 471.561 3.602 40 0 JHABHM C[C@H]1CCCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(=O)N3)C1 ZINC000040388923 569824665 /nfs/dbraw/zinc/82/46/65/569824665.db2.gz XPTCASQGILNLQU-JQWIXIFHSA-N -1 3 483.878 3.743 40 0 JHABHM COc1ccc(C)cc1NC(=O)C1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[n-]c(=O)c21 ZINC000040399407 569826602 /nfs/dbraw/zinc/82/66/02/569826602.db2.gz PCBWNMLMVIJNIS-CQSZACIVSA-N -1 3 453.886 3.548 40 0 JHABHM O=C(CSc1nc(-c2cc(Br)ccc2[O-])n[nH]1)Nc1ccccc1N1CCOCC1 ZINC000105942628 569853620 /nfs/dbraw/zinc/85/36/20/569853620.db2.gz RTBJQDUPXXUMKB-UHFFFAOYSA-N -1 3 490.383 3.507 40 0 JHABHM O=C(CSc1n[nH]c(-c2cc(Br)ccc2[O-])n1)Nc1ccccc1N1CCOCC1 ZINC000105942628 569853621 /nfs/dbraw/zinc/85/36/21/569853621.db2.gz RTBJQDUPXXUMKB-UHFFFAOYSA-N -1 3 490.383 3.507 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)c(C)c2)cc1 ZINC000107652770 569856910 /nfs/dbraw/zinc/85/69/10/569856910.db2.gz BOVDLHRUJSSPHO-UHFFFAOYSA-N -1 3 468.531 3.528 40 0 JHABHM CC[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1)c1ccc(OC)c(C)c1 ZINC000222826659 569892054 /nfs/dbraw/zinc/89/20/54/569892054.db2.gz YERYASBLLYSJGP-KRWDZBQOSA-N -1 3 460.581 3.845 40 0 JHABHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCc3ccc(CN4CCOCC4)cc3)ccc2C)cc1 ZINC000224562018 569948534 /nfs/dbraw/zinc/94/85/34/569948534.db2.gz ZOBPPNYAWUFPJB-UHFFFAOYSA-N -1 3 493.629 3.866 40 0 JHABHM COc1cc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)ccc1OC(C)C ZINC000224570492 569948980 /nfs/dbraw/zinc/94/89/80/569948980.db2.gz DNIHDPLCWOJDMM-UHFFFAOYSA-N -1 3 496.998 3.718 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCCOC(C)C)cc2)cc1Cl ZINC000408608798 569971832 /nfs/dbraw/zinc/97/18/32/569971832.db2.gz SJCZLBAXSQUZEN-UHFFFAOYSA-N -1 3 454.976 3.759 40 0 JHABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000408610814 569972594 /nfs/dbraw/zinc/97/25/94/569972594.db2.gz UNRAXNVRRQPNQW-MRXNPFEDSA-N -1 3 458.967 3.921 40 0 JHABHM Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)CC2)c(C)c1 ZINC000226048029 570034234 /nfs/dbraw/zinc/03/42/34/570034234.db2.gz BYGWSKGCQVIMEH-UHFFFAOYSA-N -1 3 494.617 3.710 40 0 JHABHM COc1cc(Br)c(Br)c(C=c2sc3nc4ccccc4n3c2=O)c1[O-] ZINC000250281232 570079111 /nfs/dbraw/zinc/07/91/11/570079111.db2.gz KXGLTWITEVIXCP-UHFFFAOYSA-N -1 3 482.153 3.696 40 0 JHABHM CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Cl)c1[O-] ZINC000409031950 570105913 /nfs/dbraw/zinc/10/59/13/570105913.db2.gz HQXBRMNTXJQUCC-CNSVBDKNSA-N -1 3 498.988 3.556 40 0 JHABHM COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)C2)cc1C ZINC000260710482 570154901 /nfs/dbraw/zinc/15/49/01/570154901.db2.gz HTNXMZIRBAHSGL-IBGZPJMESA-N -1 3 496.589 3.514 40 0 JHABHM CCCCCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000408552318 570195553 /nfs/dbraw/zinc/19/55/53/570195553.db2.gz LSZRJYRMNLWBOZ-UHFFFAOYSA-N -1 3 455.374 3.935 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(NC(C)=O)c3)cc2)cc1 ZINC000408584602 570207626 /nfs/dbraw/zinc/20/76/26/570207626.db2.gz RWFVBBMBAZVTCO-UHFFFAOYSA-N -1 3 483.546 3.862 40 0 JHABHM Cc1cccc(C(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)C2)c1 ZINC000001325239 194086483 /nfs/dbraw/zinc/08/64/83/194086483.db2.gz ANYAPSHPPRZYCJ-GOSISDBHSA-N -1 3 462.941 3.545 40 0 JHABHM O=C(CCC1CCCC1)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000001334677 194093508 /nfs/dbraw/zinc/09/35/08/194093508.db2.gz DTPFASLGWQWXAL-SFHVURJKSA-N -1 3 468.989 3.893 40 0 JHABHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(C(=O)c4cccc(Cl)c4)CC2)[n-]c3=O)c1 ZINC000001352210 194099776 /nfs/dbraw/zinc/09/97/76/194099776.db2.gz XNHHJRHORSWKJB-UHFFFAOYSA-N -1 3 476.968 3.853 40 0 JHABHM C=C(OCCCC)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc1 ZINC000022610110 518654991 /nfs/dbraw/zinc/65/49/91/518654991.db2.gz IPJZYEOJCNDKQS-FQEVSTJZSA-N -1 3 479.581 3.858 40 0 JHABHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(Cl)c1 ZINC000044903690 525216707 /nfs/dbraw/zinc/21/67/07/525216707.db2.gz AHMXFFHPKCIFKB-UHFFFAOYSA-N -1 3 461.893 3.693 40 0 JHABHM CS(=O)(=O)[N-]c1ccc(-c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)o2)cc1 ZINC000034791464 525218002 /nfs/dbraw/zinc/21/80/02/525218002.db2.gz XFXLMLRRZMNHRE-UHFFFAOYSA-N -1 3 487.588 3.962 40 0 JHABHM Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)CC2)cc1 ZINC000006161808 525524468 /nfs/dbraw/zinc/52/44/68/525524468.db2.gz XMTVFSJMVFZNMA-UHFFFAOYSA-N -1 3 498.996 3.505 40 0 JHABHM Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)C2)cc1 ZINC000006161850 525535685 /nfs/dbraw/zinc/53/56/85/525535685.db2.gz GJDWGKXLZGLVMN-KRWDZBQOSA-N -1 3 498.996 3.505 40 0 JHABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000016490303 526967628 /nfs/dbraw/zinc/96/76/28/526967628.db2.gz JGYVYTLXRZKVFU-UHFFFAOYSA-N -1 3 485.993 3.868 40 0 JHABHM O=C([O-])C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1CCN(c2ccccc2)CC1 ZINC000012481408 527630666 /nfs/dbraw/zinc/63/06/66/527630666.db2.gz SBPQZXNVYOLRKW-VXKWHMMOSA-N -1 3 453.558 3.591 40 0 biogenic,in-vitro JHABHM O=C(C1CCCCC1)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[n-]2)CC1 ZINC000006507149 554547839 /nfs/dbraw/zinc/54/78/39/554547839.db2.gz BUHADGMKWIQVLH-UHFFFAOYSA-N -1 3 472.952 3.642 40 0 JHABHM COCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cc2ccccc2cc1[O-] ZINC000006905416 554561254 /nfs/dbraw/zinc/56/12/54/554561254.db2.gz XZPDTXNSSNMTHZ-UHFFFAOYSA-N -1 3 492.557 3.968 40 0 JHABHM COCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cc2ccccc2cc1[O-] ZINC000006905462 554561319 /nfs/dbraw/zinc/56/13/19/554561319.db2.gz XTRLTVJEJIXDRA-UHFFFAOYSA-N -1 3 492.557 3.968 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)cc1C ZINC000019856942 555518316 /nfs/dbraw/zinc/51/83/16/555518316.db2.gz SBRDNDACEWDULA-UHFFFAOYSA-N -1 3 487.603 3.752 40 0 JHABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1 ZINC000020010050 555585974 /nfs/dbraw/zinc/58/59/74/555585974.db2.gz ORHVCBUJTZUWJS-FQEVSTJZSA-N -1 3 476.957 3.694 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccccc3OC)cc2)cc1 ZINC000020020358 555596915 /nfs/dbraw/zinc/59/69/15/555596915.db2.gz UWOFAXWROCDZAQ-KRWDZBQOSA-N -1 3 470.547 3.761 40 0 JHABHM Cc1ccc(C)c(Cn2nnc3c2nc([C@H]2CCCN(C(=O)Cc4ccccc4)C2)[n-]c3=O)c1 ZINC000013083347 556279915 /nfs/dbraw/zinc/27/99/15/556279915.db2.gz RYVITAGUPCKCFS-FQEVSTJZSA-N -1 3 456.550 3.541 40 0 JHABHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1Cl ZINC000030847220 556375750 /nfs/dbraw/zinc/37/57/50/556375750.db2.gz PALZYUODKCXEFD-UHFFFAOYSA-N -1 3 457.939 3.894 40 0 JHABHM CO[C@@H]1c2c(c3c(c4c2OC(C)(C)C=C4)O[C@@](OC)(c2ccc(O)cc2[O-])C3=O)O[C@H]1C(C)(C)O ZINC000225460725 560043427 /nfs/dbraw/zinc/04/34/27/560043427.db2.gz PVZCTJQJXXAELT-HNVPCBRESA-N -1 3 484.501 3.576 40 0 biogenic,in-vitro JHABHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(NC(C)=O)cc2)cc1 ZINC000101191587 569786708 /nfs/dbraw/zinc/78/67/08/569786708.db2.gz DSHAQGUAJNATGI-SGNDLWITSA-N -1 3 457.486 3.705 40 0 JHABHM CCc1ccccc1NC(=O)C1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[n-]c(=O)c21 ZINC000038828143 569808029 /nfs/dbraw/zinc/80/80/29/569808029.db2.gz VVUQBDJNYXGPAW-OAQYLSRUSA-N -1 3 485.588 3.856 40 0 JHABHM CC[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2 ZINC000040390518 569825059 /nfs/dbraw/zinc/82/50/59/569825059.db2.gz LDTHKSVJCCNZKX-ZFWWWQNUSA-N -1 3 479.459 3.502 40 0 JHABHM COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2cc(Cl)ccc2C)CC(=O)N3)cc1 ZINC000040399940 569827036 /nfs/dbraw/zinc/82/70/36/569827036.db2.gz CCFRCRKDQDQPNL-HNNXBMFYSA-N -1 3 453.886 3.548 40 0 JHABHM COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)c1 ZINC000108076427 569858544 /nfs/dbraw/zinc/85/85/44/569858544.db2.gz PBYQCNBMLSSRRD-UHFFFAOYSA-N -1 3 456.520 3.831 40 0 JHABHM O=C1[C@@H]2C(=C([O-])N1c1ccc(N3CCOCC3)cc1)ON(c1ccccc1)[C@H]2c1ccc(F)cc1 ZINC000170591377 569872746 /nfs/dbraw/zinc/87/27/46/569872746.db2.gz KYAWFPFVPGVLAR-SDHOMARFSA-N -1 3 473.504 3.713 40 0 JHABHM COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000222682777 569888392 /nfs/dbraw/zinc/88/83/92/569888392.db2.gz JKFLWZWWDXYLSY-UHFFFAOYSA-N -1 3 470.547 3.508 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3F)cc2)cc1 ZINC000222696738 569888769 /nfs/dbraw/zinc/88/87/69/569888769.db2.gz YOUQIBIYGPYDRK-UHFFFAOYSA-N -1 3 458.511 3.673 40 0 JHABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)N1CCOc2ccccc21 ZINC000222701544 569889014 /nfs/dbraw/zinc/88/90/14/569889014.db2.gz DRVHKIAJQOOMJB-UHFFFAOYSA-N -1 3 458.923 3.945 40 0 JHABHM Cc1ccc2c(c1)OC(C)(C)C[C@@H]2[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000222868735 569893142 /nfs/dbraw/zinc/89/31/42/569893142.db2.gz SNDLWMIYPXDKHE-INIZCTEOSA-N -1 3 458.565 3.680 40 0 JHABHM CC[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(OC)cc1 ZINC000223557494 569915877 /nfs/dbraw/zinc/91/58/77/569915877.db2.gz BNCHRHQYKYPNCM-MRXNPFEDSA-N -1 3 466.972 3.882 40 0 JHABHM COc1ccc2c(c1)[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c3cccc(C)c3)s1)CC(C)(C)O2 ZINC000224154918 569934719 /nfs/dbraw/zinc/93/47/19/569934719.db2.gz BJJHQAWSLXITMW-KRWDZBQOSA-N -1 3 488.591 3.688 40 0 JHABHM Cc1ccc2c(c1)[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c3ccccc3)s1)CC(C)(C)O2 ZINC000224645093 569952082 /nfs/dbraw/zinc/95/20/82/569952082.db2.gz XXMNSHPFGLOZCE-MRXNPFEDSA-N -1 3 458.565 3.680 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3cccc(CN4CCOCC4)c3)ccc2C)cc1 ZINC000224723125 569954755 /nfs/dbraw/zinc/95/47/55/569954755.db2.gz WKDJGWYKQAAOEK-UHFFFAOYSA-N -1 3 493.629 3.866 40 0 JHABHM 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3 451.548 3.572 40 0 JHABHM Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2cnc(-c3ccc(Cl)cc3)[n-]c2=O)CC1 ZINC000019937679 555554365 /nfs/dbraw/zinc/55/43/65/555554365.db2.gz CVGQGMAOIUVYCZ-UHFFFAOYSA-N -1 3 457.361 3.943 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)cc1 ZINC000010314829 555680938 /nfs/dbraw/zinc/68/09/38/555680938.db2.gz BQYSQHJFRQAMRS-UHFFFAOYSA-N -1 3 489.575 3.510 40 0 JHABHM COc1ccccc1C(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000013083543 556279962 /nfs/dbraw/zinc/27/99/62/556279962.db2.gz FPPUPIYJSSEMGV-INIZCTEOSA-N -1 3 478.940 3.657 40 0 JHABHM COc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1OC ZINC000033721331 569631982 /nfs/dbraw/zinc/63/19/82/569631982.db2.gz UGISFWRQRSOTAE-UHFFFAOYSA-N -1 3 456.520 3.831 40 0 JHABHM CCOc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4C(=O)[O-])[C@H]3C2=O)c1 ZINC000035848444 569716247 /nfs/dbraw/zinc/71/62/47/569716247.db2.gz MXEXZYNIEJUBQB-ZLNRFVROSA-N -1 3 458.470 3.835 40 0 JHABHM O=C([N-]n1ccc2c(nnc3c(-c4ccccc4)cnn32)c1=O)c1ccc(Cl)cc1Cl ZINC000040388280 569824447 /nfs/dbraw/zinc/82/44/47/569824447.db2.gz PDRQNQKGNUJYLB-UHFFFAOYSA-N -1 3 451.273 3.797 40 0 JHABHM CC[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2 ZINC000040390517 569825093 /nfs/dbraw/zinc/82/50/93/569825093.db2.gz LDTHKSVJCCNZKX-HIFRSBDPSA-N -1 3 479.459 3.502 40 0 JHABHM CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1 ZINC000108000655 569858201 /nfs/dbraw/zinc/85/82/01/569858201.db2.gz JLGSKPJFSWBYNE-UHFFFAOYSA-N -1 3 468.531 3.990 40 0 JHABHM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Br)c([O-])c(OC)c3)C2=O)o1 ZINC000108954068 569859988 /nfs/dbraw/zinc/85/99/88/569859988.db2.gz CJWLADFBHIMNEI-VGOFMYFVSA-N -1 3 468.281 3.779 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3c4ccccc4C[C@@H]3C)cc2)cc1 ZINC000222696988 569888800 /nfs/dbraw/zinc/88/88/00/569888800.db2.gz WPUMASOLFKNDAS-KRWDZBQOSA-N -1 3 452.532 3.853 40 0 JHABHM COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)[N-]c1nnc(SC(C)C)s1 ZINC000223621980 569918186 /nfs/dbraw/zinc/91/81/86/569918186.db2.gz XRJAFHAAGJAGFN-UHFFFAOYSA-N -1 3 470.642 3.864 40 0 JHABHM COc1ccc2c(c1)[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c3cccc(C)c3)s1)CC(C)(C)O2 ZINC000224154973 569934738 /nfs/dbraw/zinc/93/47/38/569934738.db2.gz BJJHQAWSLXITMW-QGZVFWFLSA-N -1 3 488.591 3.688 40 0 JHABHM CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)[N-]c2cccc(Br)c2)cc1 ZINC000408594786 569965758 /nfs/dbraw/zinc/96/57/58/569965758.db2.gz PHIZJNBVWTYFBZ-AWEZNQCLSA-N -1 3 455.374 3.789 40 0 JHABHM CC(C)OCCCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1Cl ZINC000408597284 569967238 /nfs/dbraw/zinc/96/72/38/569967238.db2.gz YJTAWRWOCJLUSI-UHFFFAOYSA-N -1 3 458.939 3.590 40 0 JHABHM CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2F)cc1 ZINC000408601035 569968942 /nfs/dbraw/zinc/96/89/42/569968942.db2.gz DTSAQPIMFFKWGE-CYBMUJFWSA-N -1 3 473.364 3.929 40 0 JHABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)NCc1ccc(Cl)cc1Cl ZINC000408608204 569971745 /nfs/dbraw/zinc/97/17/45/569971745.db2.gz OSLOTVJIPIQPRR-SNVBAGLBSA-N -1 3 451.759 3.639 40 0 JHABHM O=C(NCc1ccco1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408606360 569971131 /nfs/dbraw/zinc/97/11/31/569971131.db2.gz OZRZFSIBPNPFRP-GOSISDBHSA-N -1 3 453.347 3.792 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3cccnc3)c(Cl)c2)cc1 ZINC000408636905 569987103 /nfs/dbraw/zinc/98/71/03/569987103.db2.gz VVMHMEVZRCAXAN-UHFFFAOYSA-N -1 3 475.954 3.630 40 0 JHABHM COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2C)cc1 ZINC000408675387 570010283 /nfs/dbraw/zinc/01/02/83/570010283.db2.gz IBQNEAWGTOITFC-UHFFFAOYSA-N -1 3 472.494 3.739 40 0 JHABHM COc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2C)cc1OC ZINC000408678730 570011351 /nfs/dbraw/zinc/01/13/51/570011351.db2.gz UWZJQRLOPDUVOY-UHFFFAOYSA-N -1 3 474.510 3.970 40 0 JHABHM COc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2C)c(OC)c1 ZINC000408678547 570011377 /nfs/dbraw/zinc/01/13/77/570011377.db2.gz SPCXRUIAMVTJJX-UHFFFAOYSA-N -1 3 456.520 3.831 40 0 JHABHM COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2C)cc1 ZINC000408679947 570011966 /nfs/dbraw/zinc/01/19/66/570011966.db2.gz XAXGPSGXPULOCC-UHFFFAOYSA-N -1 3 454.504 3.600 40 0 JHABHM CN(C)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H]4CC[C@@](C)(C3=O)C4(C)C)cc2)cc1 ZINC000408721601 570026983 /nfs/dbraw/zinc/02/69/83/570026983.db2.gz JSTNBKRMFYPUAT-YKSBVNFPSA-N -1 3 455.580 3.869 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)cc1C ZINC000408921777 570077488 /nfs/dbraw/zinc/07/74/88/570077488.db2.gz XEIACDSWDLIGKO-UHFFFAOYSA-N -1 3 487.603 3.509 40 0 JHABHM O=C(C1CCCCC1)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000001352116 194099741 /nfs/dbraw/zinc/09/97/41/194099741.db2.gz WJCYNRFJGBOTQD-QGZVFWFLSA-N -1 3 454.962 3.503 40 0 JHABHM CC(C)(C)C(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(C(C)(C)C)cc3)c(=O)[n-]2)C1 ZINC000001334391 194092968 /nfs/dbraw/zinc/09/29/68/194092968.db2.gz LOBYGJBQKXZMCJ-KRWDZBQOSA-N -1 3 450.587 3.613 40 0 JHABHM O=C(Nc1nnc2nc(C=C([O-])c3ccc4ccccc4c3)c(=O)[nH]n21)Nc1ccc(Cl)cc1 ZINC000001592555 194128987 /nfs/dbraw/zinc/12/89/87/194128987.db2.gz QMYLHOLTQXLAMK-UHFFFAOYSA-N -1 3 473.880 3.689 40 0 JHABHM O=C([N-]c1nnc2nc(CC(=O)c3ccc4ccccc4c3)c(=O)[nH]n12)Nc1ccc(Cl)cc1 ZINC000001592555 194128994 /nfs/dbraw/zinc/12/89/94/194128994.db2.gz QMYLHOLTQXLAMK-UHFFFAOYSA-N -1 3 473.880 3.689 40 0 JHABHM CCOC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(Cl)c2)CC1 ZINC000020488572 520572460 /nfs/dbraw/zinc/57/24/60/520572460.db2.gz YHDJTUVHAPDKCL-UHFFFAOYSA-N -1 3 450.944 3.556 40 0 JHABHM CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1Cl ZINC000020493682 525218867 /nfs/dbraw/zinc/21/88/67/525218867.db2.gz GFHGDYSXCAOPEO-UHFFFAOYSA-N -1 3 497.957 3.904 40 0 JHABHM O=C([O-])C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 ZINC000020463321 527629907 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/nfs/dbraw/zinc/59/76/14/555597614.db2.gz ONWAXGFUDNJGHD-MRXNPFEDSA-N -1 3 458.511 3.891 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(F)cc3)cc2)cc1Cl ZINC000020020972 555598200 /nfs/dbraw/zinc/59/82/00/555598200.db2.gz QPKOOCMIGFIVKA-UHFFFAOYSA-N -1 3 478.929 3.984 40 0 JHABHM O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc([N-]S(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000020047491 555617892 /nfs/dbraw/zinc/61/78/92/555617892.db2.gz DUWQGCIJFWGQCN-UHFFFAOYSA-N -1 3 499.976 3.866 40 0 JHABHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C(=O)OC)cc2)cc1 ZINC000013787269 555619662 /nfs/dbraw/zinc/61/96/62/555619662.db2.gz OXQIDEMFQNVDET-SGNDLWITSA-N -1 3 472.497 3.923 40 0 JHABHM COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4ccccc4F)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000013806407 555623779 /nfs/dbraw/zinc/62/37/79/555623779.db2.gz DTPFVUPVGPACTP-SGNDLWITSA-N -1 3 478.476 3.903 40 0 JHABHM CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccccc3C(=O)[O-])[C@@H]2C1=O ZINC000013811436 555628167 /nfs/dbraw/zinc/62/81/67/555628167.db2.gz NMPBEPIWKKUHAG-VABKMULXSA-N -1 3 458.470 3.835 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1 ZINC000014398655 555804242 /nfs/dbraw/zinc/80/42/42/555804242.db2.gz UEEQEMNYKSPPJP-UHFFFAOYSA-N -1 3 451.548 3.885 40 0 JHABHM COc1cc(Br)c(CN(C=O)CCc2ccc([O-])c(Br)c2)cc1O ZINC000022053242 555866550 /nfs/dbraw/zinc/86/65/50/555866550.db2.gz CKEYUZMSEQUVIP-UHFFFAOYSA-N -1 3 459.134 3.833 40 0 in-vitro JHABHM CSc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2F)cc1C(=O)N1CCOCC1 ZINC000026117740 556247244 /nfs/dbraw/zinc/24/72/44/556247244.db2.gz WHSBLDBCXCGIJI-UHFFFAOYSA-N -1 3 489.388 3.583 40 0 JHABHM CO[C@@H]1c2c(c3c(c4c2OC(C)(C)C=C4)O[C@](OC)(c2ccc(O)cc2[O-])C3=O)O[C@@H]1C(C)(C)O ZINC000252516066 560040931 /nfs/dbraw/zinc/04/09/31/560040931.db2.gz PVZCTJQJXXAELT-VIICAESSSA-N -1 3 484.501 3.576 40 0 biogenic,in-vitro JHABHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3c([O-])ccc4ccccc43)c(=O)n2[C@@H]1c1ccccc1 ZINC000033808955 569635497 /nfs/dbraw/zinc/63/54/97/569635497.db2.gz NXVDJIYLXSJKBL-DLBLZJNESA-N -1 3 470.550 3.657 40 0 JHABHM CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccccc3C(=O)[O-])[C@H]2C1=O ZINC000035851513 569716423 /nfs/dbraw/zinc/71/64/23/569716423.db2.gz NMPBEPIWKKUHAG-ZLNRFVROSA-N -1 3 458.470 3.835 40 0 JHABHM CCOc1ccc(-n2c(O)c3n(-c4ccc(C)cc4)[n-]c(C(=O)Nc4ccccc4)c-3c2=O)cc1 ZINC000100982844 569778491 /nfs/dbraw/zinc/77/84/91/569778491.db2.gz GSKSIMHTEPVOHS-UPVQGACJSA-N -1 3 468.513 3.767 40 0 JHABHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C(=O)OC)cc2)cc1 ZINC000101175964 569786070 /nfs/dbraw/zinc/78/60/70/569786070.db2.gz OXQIDEMFQNVDET-SMIHKQSGSA-N -1 3 472.497 3.923 40 0 JHABHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(OC)c(OC)cc2OC)cc1 ZINC000101180136 569786343 /nfs/dbraw/zinc/78/63/43/569786343.db2.gz NRTFNFICVDMJJL-GVAUOCQISA-N -1 3 490.512 3.772 40 0 JHABHM COC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2C)[C@H]3c2ccc(F)cc2)cc1 ZINC000101268034 569788534 /nfs/dbraw/zinc/78/85/34/569788534.db2.gz MGUWGZOJWYUPJC-VABKMULXSA-N -1 3 460.461 3.972 40 0 JHABHM CC(=O)c1[n-]n(-c2cccc(Cl)c2C)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000101406764 569796843 /nfs/dbraw/zinc/79/68/43/569796843.db2.gz VQAQTEGJPJJIFO-SJLPKXTDSA-N -1 3 460.715 3.734 40 0 JHABHM COCCNC(=O)c1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000038755922 569807163 /nfs/dbraw/zinc/80/71/63/569807163.db2.gz IQMNEDABILCUFD-UHFFFAOYSA-N -1 3 487.965 3.769 40 0 JHABHM COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc(Cl)c1C)CC(=O)N2 ZINC000040400140 569827462 /nfs/dbraw/zinc/82/74/62/569827462.db2.gz WWHWBTQOYCMGHC-GFCCVEGCSA-N -1 3 453.886 3.548 40 0 JHABHM CC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000103769366 569837907 /nfs/dbraw/zinc/83/79/07/569837907.db2.gz HVMBBMCYZIQFID-DOTOQJQBSA-N -1 3 491.139 3.535 40 0 JHABHM COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1 ZINC000107929151 569857952 /nfs/dbraw/zinc/85/79/52/569857952.db2.gz OEBCJCDFXAQRBS-UHFFFAOYSA-N -1 3 468.531 3.908 40 0 JHABHM COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2C)cc1 ZINC000222686434 569888477 /nfs/dbraw/zinc/88/84/77/569888477.db2.gz UDHQWVJARLNXKY-UHFFFAOYSA-N -1 3 484.574 3.817 40 0 JHABHM COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)cc1 ZINC000222696642 569888825 /nfs/dbraw/zinc/88/88/25/569888825.db2.gz LAYIJXRBHRDVJO-UHFFFAOYSA-N -1 3 470.547 3.542 40 0 JHABHM COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)[N-]c1nnc(SCC(C)C)s1 ZINC000223403775 569910002 /nfs/dbraw/zinc/91/00/02/569910002.db2.gz WENCVNLHRKLZSL-UHFFFAOYSA-N -1 3 470.642 3.722 40 0 JHABHM CCCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)s1 ZINC000223447939 569911676 /nfs/dbraw/zinc/91/16/76/569911676.db2.gz KKARBCDTACTCOX-UHFFFAOYSA-N -1 3 470.642 3.722 40 0 JHABHM COc1ccc(-c2noc(C[N-]S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)n2)cc1OC ZINC000223631421 569918444 /nfs/dbraw/zinc/91/84/44/569918444.db2.gz XEGUVEUAFULNRT-UHFFFAOYSA-N -1 3 458.323 3.680 40 0 JHABHM COc1ccccc1OCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000224408409 569943699 /nfs/dbraw/zinc/94/36/99/569943699.db2.gz IPJQIHOGYCISHL-UHFFFAOYSA-N -1 3 460.939 3.958 40 0 JHABHM O=C(NCc1cccnc1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408602187 569969413 /nfs/dbraw/zinc/96/94/13/569969413.db2.gz IGGBEAXWUYXDGU-IBGZPJMESA-N -1 3 464.374 3.594 40 0 JHABHM COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccs2)ccc1[N-]S(C)(=O)=O ZINC000225415201 569995707 /nfs/dbraw/zinc/99/57/07/569995707.db2.gz QJXAEIBXDKFACN-RTBURBONSA-N -1 3 460.606 3.700 40 0 JHABHM COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)ccc1[N-]S(C)(=O)=O ZINC000225417190 569995826 /nfs/dbraw/zinc/99/58/26/569995826.db2.gz YIRUKWXILLTSLZ-LEWJYISDSA-N -1 3 471.608 3.584 40 0 JHABHM COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2C)c1 ZINC000408675263 570010125 /nfs/dbraw/zinc/01/01/25/570010125.db2.gz GYWXXTSEHCCXJL-UHFFFAOYSA-N -1 3 474.510 3.970 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3)c(C)c2)cc1 ZINC000408675348 570010152 /nfs/dbraw/zinc/01/01/52/570010152.db2.gz WIIQKIKEZDWXJX-UHFFFAOYSA-N -1 3 454.548 3.890 40 0 JHABHM CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2C)cc1 ZINC000408675403 570010243 /nfs/dbraw/zinc/01/02/43/570010243.db2.gz XXWYHMCKXILPKG-UHFFFAOYSA-N -1 3 498.557 3.999 40 0 JHABHM COc1ccc(OC)c([C@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 ZINC000225719367 570017360 /nfs/dbraw/zinc/01/73/60/570017360.db2.gz IZHFVXXBWUZQER-NSHDSACASA-N -1 3 482.971 3.501 40 0 JHABHM COc1ccc2c(c1)CCC[C@@H]2[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000225854222 570025076 /nfs/dbraw/zinc/02/50/76/570025076.db2.gz OGZHDLHLOWXVSQ-KRWDZBQOSA-N -1 3 478.983 3.808 40 0 JHABHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1 ZINC000409178012 570157880 /nfs/dbraw/zinc/15/78/80/570157880.db2.gz KEJVAHCXBWLADU-UHFFFAOYSA-N -1 3 487.603 3.752 40 0 JHABHM CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(I)c1[O-] ZINC000409243592 570183073 /nfs/dbraw/zinc/18/30/73/570183073.db2.gz TVTSLUIRLQHWPF-CXUHLZMHSA-N -1 3 478.286 3.797 40 0 JHABHM CO[C@@H]1c2c(c3c(c4c2OC(C)(C)C=C4)O[C@](OC)(c2ccc(O)cc2[O-])C3=O)O[C@H]1C(C)(C)O ZINC000252516067 291511574 /nfs/dbraw/zinc/51/15/74/291511574.db2.gz PVZCTJQJXXAELT-WHSBFGAESA-N -1 3 484.501 3.576 40 0 biogenic,in-vitro JHABHM O=C(CCC1CCCC1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)CC1 ZINC000001324456 194085385 /nfs/dbraw/zinc/08/53/85/194085385.db2.gz YMCPUXVGYSUYPK-UHFFFAOYSA-N -1 3 468.989 3.893 40 0 JHABHM Cc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[n-]3)CC2)cc1 ZINC000001324573 194085786 /nfs/dbraw/zinc/08/57/86/194085786.db2.gz RZMJMNVFKMUARM-UHFFFAOYSA-N -1 3 456.550 3.508 40 0 JHABHM Cc1ccc(Cn2nnc3c2nc([C@@H]2CCCN(C(=O)c4cccc(Cl)c4)C2)[n-]c3=O)cc1 ZINC000001334252 194093122 /nfs/dbraw/zinc/09/31/22/194093122.db2.gz STAXQMCUDAJGJF-GOSISDBHSA-N -1 3 462.941 3.545 40 0 JHABHM COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@@H]2CCC[C@@H](C)C2)cc(Br)c1[O-] ZINC000004083953 194376259 /nfs/dbraw/zinc/37/62/59/194376259.db2.gz OWDKJMRPVXKRPH-OMXAPOSASA-N -1 3 453.333 3.913 40 0 JHABHM COc1cccc(N2CCN(c3nc(C)c(Cc4ccc(Br)cc4)c(=O)[n-]3)CC2)c1 ZINC000021266963 195292629 /nfs/dbraw/zinc/29/26/29/195292629.db2.gz JSDSUSASOVHPRM-UHFFFAOYSA-N -1 3 469.383 3.767 40 0 JHABHM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)c(Cl)c1 ZINC000020456198 521521405 /nfs/dbraw/zinc/52/14/05/521521405.db2.gz WPBDPNDLKFURRM-UHFFFAOYSA-N -1 3 480.970 3.952 40 0 JHABHM COc1ccc(CC(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](CCN3CCN(c4ccc(F)cc4)CC3)C2)cc1 ZINC000020463282 523895915 /nfs/dbraw/zinc/89/59/15/523895915.db2.gz DHSGURFCQINIPI-GOTSBHOMSA-N -1 3 497.611 3.529 40 0 biogenic,in-vitro JHABHM COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cc(Cl)ccc1C)CC(=O)N2 ZINC000040400134 524650054 /nfs/dbraw/zinc/65/00/54/524650054.db2.gz VRORCLZAWAFXNP-ZDUSSCGKSA-N -1 3 453.886 3.548 40 0 JHABHM O=C(CSc1nnc(CCc2ccccc2)n1-c1ccccc1)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000020522283 527083673 /nfs/dbraw/zinc/08/36/73/527083673.db2.gz KEUYLBGQDIQLDY-UHFFFAOYSA-N -1 3 483.553 3.667 40 0 JHABHM O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2=C([O-])N1c1ccc(Cl)cc1 ZINC000008739078 554640680 /nfs/dbraw/zinc/64/06/80/554640680.db2.gz MVZUIMZDNCSXOB-KIHHCIJBSA-N -1 3 495.926 3.815 40 0 JHABHM Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4OCC(=O)[O-])[C@@H]3C2=O)c(C)c1 ZINC000009500756 555285357 /nfs/dbraw/zinc/28/53/57/555285357.db2.gz IVMLNIBWUHXTQG-GVAUOCQISA-N -1 3 472.497 3.818 40 0 JHABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(=O)NC1CCCCC1 ZINC000020009367 555584460 /nfs/dbraw/zinc/58/44/60/555584460.db2.gz DNSALCJDESCVCX-LJQANCHMSA-N -1 3 450.988 3.687 40 0 JHABHM COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000020009723 555585537 /nfs/dbraw/zinc/58/55/37/555585537.db2.gz VLVBJPLZFQLGEJ-LJQANCHMSA-N -1 3 474.966 3.886 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3OC)cc2)cc1 ZINC000014006474 555668633 /nfs/dbraw/zinc/66/86/33/555668633.db2.gz QXGCWSZZCFVSKT-MRXNPFEDSA-N -1 3 456.520 3.911 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)c(C)c1 ZINC000010314579 555680630 /nfs/dbraw/zinc/68/06/30/555680630.db2.gz BJFPFOSQKOPYBV-UHFFFAOYSA-N -1 3 473.576 3.728 40 0 JHABHM O=C(CCc1ccccc1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000013083307 556279435 /nfs/dbraw/zinc/27/94/35/556279435.db2.gz OJOSHRYFKCMXPV-IBGZPJMESA-N -1 3 476.968 3.967 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3)cc2)cc1 ZINC000033629227 569629202 /nfs/dbraw/zinc/62/92/02/569629202.db2.gz ZJINURIUFSEIOZ-UHFFFAOYSA-N -1 3 454.548 3.924 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)ccc3OC)cc2)cc1 ZINC000034895285 569669409 /nfs/dbraw/zinc/66/94/09/569669409.db2.gz WNBPKEFMYLHAAH-UHFFFAOYSA-N -1 3 456.520 3.831 40 0 JHABHM 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Cc1ccccc1C[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 ZINC000224357221 569941839 /nfs/dbraw/zinc/94/18/39/569941839.db2.gz NICWRJYRKBEMGJ-UHFFFAOYSA-N -1 3 457.364 3.884 40 0 JHABHM COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)[N-]c1nnc(SCc2ccccc2)s1 ZINC000224384400 569942730 /nfs/dbraw/zinc/94/27/30/569942730.db2.gz FEMYRXSPMOLXBN-UHFFFAOYSA-N -1 3 490.632 3.876 40 0 JHABHM COc1cccc(OCCNC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(Cl)c2)c1 ZINC000224408618 569943711 /nfs/dbraw/zinc/94/37/11/569943711.db2.gz XZTSLCAXTUGUGS-UHFFFAOYSA-N -1 3 460.939 3.958 40 0 JHABHM C[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000408598029 569967743 /nfs/dbraw/zinc/96/77/43/569967743.db2.gz YXMNUUZSLKDQOX-ZGRWHYIRSA-N -1 3 482.433 3.518 40 0 JHABHM CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2F)cc1 ZINC000408601036 569968887 /nfs/dbraw/zinc/96/88/87/569968887.db2.gz DTSAQPIMFFKWGE-ZDUSSCGKSA-N -1 3 473.364 3.929 40 0 JHABHM COc1ccc2c(c1)OC(C)(C)C[C@@H]2[N-]S(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 ZINC000225448069 569997266 /nfs/dbraw/zinc/99/72/66/569997266.db2.gz VNKHTCKHBXTKTF-KRWDZBQOSA-N -1 3 488.591 3.688 40 0 JHABHM COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2C)cc1 ZINC000408675625 570010373 /nfs/dbraw/zinc/01/03/73/570010373.db2.gz JWCZPMIIUOBRGA-UHFFFAOYSA-N -1 3 484.574 3.551 40 0 JHABHM Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(C(N)=O)cc1 ZINC000408679349 570011700 /nfs/dbraw/zinc/01/17/00/570011700.db2.gz WCECYHQACJIJFO-UHFFFAOYSA-N -1 3 473.938 3.566 40 0 JHABHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)c1ccc(N2CCOCC2)cc1 ZINC000408705751 570024749 /nfs/dbraw/zinc/02/47/49/570024749.db2.gz MTIHNFKUOHVNFK-UHFFFAOYSA-N -1 3 455.511 3.715 40 0 JHABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)c3cn4c5c(cc(Br)cc5c3=O)CC4)c2)n1 ZINC000226094120 570037118 /nfs/dbraw/zinc/03/71/18/570037118.db2.gz OYEJXWHBXQMEGY-UHFFFAOYSA-N -1 3 477.318 3.631 40 0 JHABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)c3ccc4c(c3)S(=O)(=O)N=C(C)N4CC(C)C)c2)n1 ZINC000226095167 570037304 /nfs/dbraw/zinc/03/73/04/570037304.db2.gz XYYUBUDKVRISAX-UHFFFAOYSA-N -1 3 479.562 3.581 40 0 JHABHM COc1ccccc1NC(=O)CSCc1nc2c(nnn2Cc2ccccc2Cl)c(=O)[n-]1 ZINC000001221418 194074142 /nfs/dbraw/zinc/07/41/42/194074142.db2.gz ZASRPQWQEVOHMC-UHFFFAOYSA-N -1 3 470.942 3.509 40 0 JHABHM Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccc([N-]S(C)(=O)=O)cc2)o1 ZINC000001329779 194088954 /nfs/dbraw/zinc/08/89/54/194088954.db2.gz VEJQQXZDGOQNRV-UHFFFAOYSA-N -1 3 452.945 3.801 40 0 JHABHM Cc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)CC2)cc1 ZINC000001324509 194085406 /nfs/dbraw/zinc/08/54/06/194085406.db2.gz JWYUPKQINWPIGC-UHFFFAOYSA-N -1 3 462.941 3.545 40 0 JHABHM O=C(c1ccc(Cl)cc1)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000001334813 194093559 /nfs/dbraw/zinc/09/35/59/194093559.db2.gz NTCWDGIQONOCOZ-INIZCTEOSA-N -1 3 483.359 3.890 40 0 JHABHM COc1ccc(C(=O)CSc2nnc3[n-]c(=O)c(-c4ccc(Cl)cc4)nn32)cc1OC ZINC000022720322 523591141 /nfs/dbraw/zinc/59/11/41/523591141.db2.gz VMOVOXGPNHJOQO-UHFFFAOYSA-N -1 3 457.899 3.538 40 0 JHABHM CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)c(Cl)c1 ZINC000044886439 525220019 /nfs/dbraw/zinc/22/00/19/525220019.db2.gz ZIWQQBWQODEFKX-UHFFFAOYSA-N -1 3 497.957 3.904 40 0 JHABHM O=C([O-])C[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012481588 527629084 /nfs/dbraw/zinc/62/90/84/527629084.db2.gz HWXZSLWUQNWHRZ-OALUTQOASA-N -1 3 467.532 3.567 40 0 biogenic,in-vitro JHABHM O=C([O-])C[C@@H]1CCN(C(=O)c2ccccc2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000020463358 527630115 /nfs/dbraw/zinc/63/01/15/527630115.db2.gz GJGIOBXBZIMFFT-VXKWHMMOSA-N -1 3 490.604 3.610 40 0 biogenic,in-vitro JHABHM COC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OC)cc2OC)cc1 ZINC000006924588 554561975 /nfs/dbraw/zinc/56/19/75/554561975.db2.gz MDFLMIAVBBVGBU-SMIHKQSGSA-N -1 3 488.496 3.542 40 0 JHABHM O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2=C([O-])N1c1cccc(Cl)c1 ZINC000009015958 554866325 /nfs/dbraw/zinc/86/63/25/554866325.db2.gz RAKVKTHXXJYLDS-LWSSLDFYSA-N -1 3 495.926 3.815 40 0 JHABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(=O)NCc1ccccc1 ZINC000020009412 555584471 /nfs/dbraw/zinc/58/44/71/555584471.db2.gz PJTZGFDRFNHBIK-HXUWFJFHSA-N -1 3 458.967 3.555 40 0 JHABHM COc1cc(OC)c([C@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000013806932 555623648 /nfs/dbraw/zinc/62/36/48/555623648.db2.gz RHPRQVORZDVIRZ-HJOGWXRNSA-N -1 3 478.476 3.903 40 0 JHABHM CC(=O)Oc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2ccncc2)cc1 ZINC000011582553 555788666 /nfs/dbraw/zinc/78/86/66/555788666.db2.gz NTOSEPWAYNONFU-FSSWDIPSSA-N -1 3 463.877 3.711 40 0 JHABHM COc1cc(CNCc2ccc(C(=O)[O-])cc2)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108265 555875264 /nfs/dbraw/zinc/87/52/64/555875264.db2.gz ANIUWBWOPAICPR-UHFFFAOYSA-N -1 3 459.506 3.546 40 0 JHABHM CSc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2Cl)cc1C(=O)N1CCOCC1 ZINC000026117993 556247600 /nfs/dbraw/zinc/24/76/00/556247600.db2.gz DFVIRDUXWDOTMQ-UHFFFAOYSA-N -1 3 461.392 3.989 40 0 JHABHM O=C(c1cccc(F)c1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000013083535 556279872 /nfs/dbraw/zinc/27/98/72/556279872.db2.gz TVAHVWNWLJMACU-MRXNPFEDSA-N -1 3 466.904 3.788 40 0 JHABHM CCOC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OC)cc2)cc1 ZINC000018082401 556285174 /nfs/dbraw/zinc/28/51/74/556285174.db2.gz BVKWTDPJMPEXCZ-SGNDLWITSA-N -1 3 472.497 3.923 40 0 JHABHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[n-]c(=O)c32)cc1C ZINC000038828148 569808048 /nfs/dbraw/zinc/80/80/48/569808048.db2.gz ZNTUSMUKSMOTOE-QFIPXVFZSA-N -1 3 485.588 3.910 40 0 JHABHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[n-]c(=O)c32)cc1 ZINC000038828101 569808054 /nfs/dbraw/zinc/80/80/54/569808054.db2.gz DHTUKJFBKQNAGC-OAQYLSRUSA-N -1 3 471.561 3.602 40 0 JHABHM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000102755185 569821395 /nfs/dbraw/zinc/82/13/95/569821395.db2.gz SZXFTLFDOZCYIQ-AOHZBQACSA-N -1 3 488.496 3.762 40 0 JHABHM COc1ccc(C)cc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000040399310 569826362 /nfs/dbraw/zinc/82/63/62/569826362.db2.gz HLUQATJRYDFOKP-AWEZNQCLSA-N -1 3 453.886 3.548 40 0 JHABHM C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)N2 ZINC000139104089 569867130 /nfs/dbraw/zinc/86/71/30/569867130.db2.gz NFTSDEASCJEZDK-ZYHUDNBSSA-N -1 3 483.878 3.885 40 0 JHABHM Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1OCC(=O)N1CCOc2ccccc21 ZINC000222804347 569891520 /nfs/dbraw/zinc/89/15/20/569891520.db2.gz KJCTUNCRQAODRJ-UHFFFAOYSA-N -1 3 456.495 3.739 40 0 JHABHM CC[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1)c1ccc(OC)c(C)c1 ZINC000223090857 569899130 /nfs/dbraw/zinc/89/91/30/569899130.db2.gz JRIUTSPONMWYDR-KRWDZBQOSA-N -1 3 460.581 3.845 40 0 JHABHM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 ZINC000223287262 569906246 /nfs/dbraw/zinc/90/62/46/569906246.db2.gz HCVGNUOKEPTTCV-FCHUYYIVSA-N -1 3 450.564 3.882 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCCOC(C)C)c(Cl)c2)cc1 ZINC000408636339 569986536 /nfs/dbraw/zinc/98/65/36/569986536.db2.gz ONWXGINFMVLPIV-UHFFFAOYSA-N -1 3 485.002 3.850 40 0 JHABHM Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1OCC(=O)NCCCOC(C)C ZINC000408676258 570010580 /nfs/dbraw/zinc/01/05/80/570010580.db2.gz MPFBRZFXIYGQNM-UHFFFAOYSA-N -1 3 454.976 3.759 40 0 JHABHM COc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3)cc2)cc1C(=O)N1CCOCC1 ZINC000408693099 570015775 /nfs/dbraw/zinc/01/57/75/570015775.db2.gz HDJJJTKPLWOLPO-UHFFFAOYSA-N -1 3 468.531 3.761 40 0 JHABHM CC[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1)c1ccc(OC)c(OC)c1 ZINC000225826020 570023658 /nfs/dbraw/zinc/02/36/58/570023658.db2.gz BEHWRLKASJCWMN-MRXNPFEDSA-N -1 3 476.580 3.546 40 0 JHABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccccc4)cc3)c2)n1 ZINC000226084561 570036595 /nfs/dbraw/zinc/03/65/95/570036595.db2.gz DGUHBSJLDZZWTL-UHFFFAOYSA-N -1 3 490.541 3.564 40 0 JHABHM CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)[C@H](c1ccccc1)CN2CC(=O)N(CC(=O)[O-])c1ccccc1 ZINC000257279850 570132715 /nfs/dbraw/zinc/13/27/15/570132715.db2.gz OILKCGWKXXGBEZ-HJOGWXRNSA-N -1 3 493.604 3.829 40 0 JHABHM CC1CCN(C(=O)Cn2cc(C=C3SC(=O)[N-]C3=O)c3cc(Br)ccc32)CC1 ZINC000409125373 570137573 /nfs/dbraw/zinc/13/75/73/570137573.db2.gz MCNDOYAWVAYUJE-IUXPMGMMSA-N -1 3 462.369 3.986 40 0 JHABHM CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(Cl)c1[O-] ZINC000409160859 570152005 /nfs/dbraw/zinc/15/20/05/570152005.db2.gz ZUUBUNCSBOCHFE-IDUWFGFVSA-N -1 3 476.894 3.848 40 0 JHABHM COc1cc([C@H]2Nc3ccc(Br)cc3-c3c(=O)[n-]c(SC)n[n+]32)cc(Cl)c1[O-] ZINC000261363294 570167935 /nfs/dbraw/zinc/16/79/35/570167935.db2.gz QYRIYGRJZQAGHC-INIZCTEOSA-O -1 3 482.767 3.961 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)c(Cl)c2)cc1 ZINC000408584767 570207728 /nfs/dbraw/zinc/20/77/28/570207728.db2.gz UVJIMGYQXWQNOI-UHFFFAOYSA-N -1 3 473.938 3.566 40 0 JHABHM 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COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1 ZINC000222679392 569888354 /nfs/dbraw/zinc/88/83/54/569888354.db2.gz FSFADRGMRKZPMM-UHFFFAOYSA-N -1 3 484.574 3.817 40 0 JHABHM COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2C)c1 ZINC000222805624 569891569 /nfs/dbraw/zinc/89/15/69/569891569.db2.gz LMRDWNBXWAQHAF-UHFFFAOYSA-N -1 3 458.511 3.985 40 0 JHABHM COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2C)cc1 ZINC000222805449 569891594 /nfs/dbraw/zinc/89/15/94/569891594.db2.gz MOBPRUNRWVRXCX-UHFFFAOYSA-N -1 3 458.511 3.985 40 0 JHABHM COc1cc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)ccc1OC(C)C ZINC000223896072 569926565 /nfs/dbraw/zinc/92/65/65/569926565.db2.gz KKSZWVJVIYIIBY-UHFFFAOYSA-N -1 3 496.998 3.718 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC3CCCC3)c(Cl)c2)cc1 ZINC000408620888 569978038 /nfs/dbraw/zinc/97/80/38/569978038.db2.gz KDFJHOAQSGRNFX-UHFFFAOYSA-N -1 3 452.960 3.977 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCCCC3)c(Cl)c2)cc1 ZINC000408635527 569985774 /nfs/dbraw/zinc/98/57/74/569985774.db2.gz DBDQFNHDFYJKCL-UHFFFAOYSA-N -1 3 452.960 3.931 40 0 JHABHM Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000408650126 569993508 /nfs/dbraw/zinc/99/35/08/569993508.db2.gz AQCRVCGZCGWDBJ-GFCCVEGCSA-N -1 3 498.750 3.630 40 0 JHABHM CCOc1ccccc1C[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 ZINC000225586156 570007791 /nfs/dbraw/zinc/00/77/91/570007791.db2.gz VWYVKERLDZKWJE-UHFFFAOYSA-N -1 3 487.390 3.974 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(C)cc3)c(C)c2)cc1 ZINC000408680035 570011948 /nfs/dbraw/zinc/01/19/48/570011948.db2.gz XXHUAGCUIYEXOL-UHFFFAOYSA-N -1 3 454.548 3.808 40 0 JHABHM COc1ccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2Cl)cc1C(=O)N1CCOCC1 ZINC000408693364 570016049 /nfs/dbraw/zinc/01/60/49/570016049.db2.gz QBISPKZKSUEBPV-UHFFFAOYSA-N -1 3 478.876 3.641 40 0 JHABHM COc1ccc(Br)cc1S(=O)(=O)[N-]Cc1nc(-c2ccccc2Cl)no1 ZINC000225742313 570019071 /nfs/dbraw/zinc/01/90/71/570019071.db2.gz CDJCEDJPFVZINY-UHFFFAOYSA-N -1 3 458.721 3.640 40 0 JHABHM COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Br)c1[O-] ZINC000408932467 570080479 /nfs/dbraw/zinc/08/04/79/570080479.db2.gz CFBGBCGWYBHWFG-NVNXTCNLSA-N -1 3 481.299 3.977 40 0 JHABHM COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Cl)c([O-])c(OC)c1 ZINC000409065173 570116068 /nfs/dbraw/zinc/11/60/68/570116068.db2.gz DTZZJGGKNBIZGZ-NVNXTCNLSA-N -1 3 467.330 3.855 40 0 JHABHM CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc(Br)c1[O-] ZINC000409219410 570173814 /nfs/dbraw/zinc/17/38/14/570173814.db2.gz QEARIHAZUNOKKW-CEITULEQSA-N -1 3 458.330 3.931 40 0 JHABHM CC1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)CC1 ZINC000408556854 570197804 /nfs/dbraw/zinc/19/78/04/570197804.db2.gz DXYRQIBIPITYSS-UHFFFAOYSA-N -1 3 467.385 3.887 40 0 JHABHM O=C(c1ccc(F)cc1F)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000001325164 194086560 /nfs/dbraw/zinc/08/65/60/194086560.db2.gz UZWJGBZMHFNRLA-AWEZNQCLSA-N -1 3 484.894 3.514 40 0 JHABHM CC(C)(C)C(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(Cl)cc3Cl)c(=O)[n-]2)C1 ZINC000001334862 194093350 /nfs/dbraw/zinc/09/33/50/194093350.db2.gz XATRIDUOBVSGTN-CYBMUJFWSA-N -1 3 463.369 3.622 40 0 JHABHM COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)O[C@@H]2CCC[C@H](C)C2)cc(Br)c1[O-] ZINC000004083954 194376291 /nfs/dbraw/zinc/37/62/91/194376291.db2.gz OWDKJMRPVXKRPH-MNRXQERYSA-N -1 3 453.333 3.913 40 0 JHABHM O=C(CN1CCc2nc(N3CCCCC3)[n-]c(=O)c2C1)Nc1ccc(Oc2ccccc2)cc1 ZINC000057721372 195358304 /nfs/dbraw/zinc/35/83/04/195358304.db2.gz DSEBFJJDLWLZON-UHFFFAOYSA-N -1 3 459.550 3.549 40 0 JHABHM CCOC(=O)C1=C(C)N=c2s/c(=C\Cc3cc(Cl)ccc3[O-])c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000059427906 195401458 /nfs/dbraw/zinc/40/14/58/195401458.db2.gz ULZRASDABRIKOA-AFHVAHMMSA-N -1 3 482.989 3.660 40 0 JHABHM C=C(OCCCC)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1 ZINC000022609898 518654308 /nfs/dbraw/zinc/65/43/08/518654308.db2.gz WOZXKGFREGDDQH-LJQANCHMSA-N -1 3 465.554 3.612 40 0 JHABHM CC1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(Oc4ccccc4)cc2)CC(=O)N3)CC1 ZINC000022610150 521045347 /nfs/dbraw/zinc/04/53/47/521045347.db2.gz RZOURIMRRDRILH-FQEVSTJZSA-N -1 3 473.533 3.863 40 0 JHABHM Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)C2)cc1 ZINC000006161925 525535147 /nfs/dbraw/zinc/53/51/47/525535147.db2.gz GBZICTYIFIJJFE-KRWDZBQOSA-N -1 3 498.996 3.505 40 0 JHABHM O=C([O-])C[C@@H]1CCN(C(=O)Cc2cccs2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 ZINC000020463324 527630172 /nfs/dbraw/zinc/63/01/72/527630172.db2.gz WJRNATFUDPPKLZ-PMACEKPBSA-N -1 3 473.614 3.581 40 0 biogenic,in-vitro JHABHM O=C([O-])C[C@@H]1CCN(C(=O)Nc2ccccc2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 ZINC000012481672 527630435 /nfs/dbraw/zinc/63/04/35/527630435.db2.gz ZATDMHARTKESQJ-SFTDATJTSA-N -1 3 468.573 3.983 40 0 biogenic,in-vitro JHABHM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)c(Cl)c1 ZINC000019933105 555550260 /nfs/dbraw/zinc/55/02/60/555550260.db2.gz ZNTPABZNOOQBDN-UHFFFAOYSA-N -1 3 466.943 3.562 40 0 JHABHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Cl ZINC000020044795 555615904 /nfs/dbraw/zinc/61/59/04/555615904.db2.gz QPCLLBIURUVOFL-UHFFFAOYSA-N -1 3 486.015 3.529 40 0 JHABHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(OC)c(OC)cc2OC)cc1 ZINC000013787596 555619813 /nfs/dbraw/zinc/61/98/13/555619813.db2.gz NRTFNFICVDMJJL-DSITVLBTSA-N -1 3 490.512 3.772 40 0 JHABHM COc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2C)cc1N1CCCC1=O ZINC000020108198 555642822 /nfs/dbraw/zinc/64/28/22/555642822.db2.gz UOLNTGCPLLAIIJ-UHFFFAOYSA-N -1 3 486.331 3.536 40 0 JHABHM Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1NS(C)(=O)=O ZINC000010358657 555696079 /nfs/dbraw/zinc/69/60/79/555696079.db2.gz ZVGUJOVBARHTHS-UHFFFAOYSA-N -1 3 477.539 3.559 40 0 JHABHM O=C(c1ccc(Br)cc1)N1CCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)CC1 ZINC000013083275 556279458 /nfs/dbraw/zinc/27/94/58/556279458.db2.gz LIRJMTZHLAILSO-UHFFFAOYSA-N -1 3 493.365 3.758 40 0 JHABHM C[C@@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2 ZINC000059816973 569607797 /nfs/dbraw/zinc/60/77/97/569607797.db2.gz QNZSDMHJPLMWHR-LALPHHSUSA-N -1 3 479.459 3.500 40 0 JHABHM COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)cc2)cc1 ZINC000033711290 569631327 /nfs/dbraw/zinc/63/13/27/569631327.db2.gz HFXQLIYTNIBHSQ-UHFFFAOYSA-N -1 3 468.575 3.851 40 0 JHABHM COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)cc2)cc1 ZINC000035169282 569677240 /nfs/dbraw/zinc/67/72/40/569677240.db2.gz UKWSOHZQRIEJFL-UHFFFAOYSA-N -1 3 454.548 3.808 40 0 JHABHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(NC(C)=O)cc2)cc1 ZINC000101191584 569786716 /nfs/dbraw/zinc/78/67/16/569786716.db2.gz DSHAQGUAJNATGI-SMIHKQSGSA-N -1 3 457.486 3.705 40 0 JHABHM Cc1cccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[n-]c(=O)c32)c1 ZINC000038828124 569808097 /nfs/dbraw/zinc/80/80/97/569808097.db2.gz OAJJVWNPWFVFRW-NRFANRHFSA-N -1 3 471.561 3.602 40 0 JHABHM Cc1ccc(C)c(NC(=O)C2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[n-]c(=O)c32)c1 ZINC000038828165 569808108 /nfs/dbraw/zinc/80/81/08/569808108.db2.gz JZBVEVNOEDKBCB-OAQYLSRUSA-N -1 3 485.588 3.910 40 0 JHABHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[n-]c(=O)c32)cc1C ZINC000038828147 569808127 /nfs/dbraw/zinc/80/81/27/569808127.db2.gz ZNTUSMUKSMOTOE-JOCHJYFZSA-N -1 3 485.588 3.910 40 0 JHABHM C=C(OCC)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4[C@H](C)CCC[C@@H]4C)[n-]c(=O)c32)cc1 ZINC000040372786 569824194 /nfs/dbraw/zinc/82/41/94/569824194.db2.gz SUMUDWSZKDSMFN-KHYOSLBOSA-N -1 3 465.554 3.609 40 0 JHABHM CCOc1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[n-]c(=O)c32)cc1 ZINC000040399269 569826321 /nfs/dbraw/zinc/82/63/21/569826321.db2.gz QJHDPOWUHNSTSV-MRXNPFEDSA-N -1 3 453.886 3.630 40 0 JHABHM COc1ccc(C)c(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[n-]c(=O)c32)c1 ZINC000040399319 569826450 /nfs/dbraw/zinc/82/64/50/569826450.db2.gz OCYIKEWJSKFDKH-OAHLLOKOSA-N -1 3 453.886 3.548 40 0 JHABHM COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2cc(Cl)ccc2C)CC(=O)N3)cc1 ZINC000040399938 569827000 /nfs/dbraw/zinc/82/70/00/569827000.db2.gz CCFRCRKDQDQPNL-OAHLLOKOSA-N -1 3 453.886 3.548 40 0 JHABHM CC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[n-]c(=O)c32)cc1 ZINC000040400237 569827410 /nfs/dbraw/zinc/82/74/10/569827410.db2.gz FSHCAFPBUMTBNV-INIZCTEOSA-N -1 3 485.422 3.799 40 0 JHABHM COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)cc1OC ZINC000107883842 569857811 /nfs/dbraw/zinc/85/78/11/569857811.db2.gz PDGLSVUIHCUPTH-UHFFFAOYSA-N -1 3 498.601 3.859 40 0 JHABHM C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)N2 ZINC000139104209 569867105 /nfs/dbraw/zinc/86/71/05/569867105.db2.gz NFTSDEASCJEZDK-CMPLNLGQSA-N -1 3 483.878 3.885 40 0 JHABHM Cn1c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)c(Cl)c3)cc2n(C)c1=O ZINC000216291983 569878203 /nfs/dbraw/zinc/87/82/03/569878203.db2.gz INTXHUUZKWKBHL-UHFFFAOYSA-N -1 3 470.938 3.584 40 0 JHABHM CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)cc1 ZINC000222674480 569888228 /nfs/dbraw/zinc/88/82/28/569888228.db2.gz PZSIOGJDQVYBKF-UHFFFAOYSA-N -1 3 482.558 3.919 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCOc4ccccc43)c(C)c2)cc1 ZINC000222763335 569890532 /nfs/dbraw/zinc/89/05/32/569890532.db2.gz DOWFXZAOUFHJBZ-UHFFFAOYSA-N -1 3 452.532 3.909 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3)c(Cl)c2)cc1 ZINC000408636895 569987062 /nfs/dbraw/zinc/98/70/62/569987062.db2.gz VSOFCPWPPHPHKF-UHFFFAOYSA-N -1 3 460.939 3.845 40 0 JHABHM Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000408661985 570001348 /nfs/dbraw/zinc/00/13/48/570001348.db2.gz WPJSVDJEUMFVCI-LBPRGKRZSA-N -1 3 498.750 3.630 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)c(C)c2)cc1C ZINC000408674582 570009258 /nfs/dbraw/zinc/00/92/58/570009258.db2.gz BERSBLBIGJOXTI-UHFFFAOYSA-N -1 3 482.558 3.837 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(OC)c3)c(C)c2)cc1 ZINC000408674827 570009484 /nfs/dbraw/zinc/00/94/84/570009484.db2.gz IWSYWGVZHWGDHX-UHFFFAOYSA-N -1 3 486.546 3.839 40 0 JHABHM COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C ZINC000408676417 570010701 /nfs/dbraw/zinc/01/07/01/570010701.db2.gz NTWUHPBOSSQIMX-UHFFFAOYSA-N -1 3 454.504 3.600 40 0 JHABHM COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2C)cc1 ZINC000408678521 570011367 /nfs/dbraw/zinc/01/13/67/570011367.db2.gz SNEMNKUWCQVTGG-UHFFFAOYSA-N -1 3 472.538 3.681 40 0 JHABHM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(OC2CCN(C)CC2)cc1 ZINC000225882368 570026279 /nfs/dbraw/zinc/02/62/79/570026279.db2.gz BCOOIHYZZIEYEI-UHFFFAOYSA-N -1 3 455.374 3.732 40 0 JHABHM C=C(OCC)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCC[C@H]4C)[n-]c(=O)c32)cc1 ZINC000253621173 570105251 /nfs/dbraw/zinc/10/52/51/570105251.db2.gz YYTSMKUZDQXSLX-KDOFPFPSSA-N -1 3 451.527 3.633 40 0 JHABHM CCOc1ccc(N2C(=O)/C(=C/c3ccc([O-])c(I)c3)N(C)C2=S)cc1 ZINC000409032853 570106077 /nfs/dbraw/zinc/10/60/77/570106077.db2.gz DQZHNKSAIBPRPO-WJDWOHSUSA-N -1 3 480.327 4.000 40 0 JHABHM O=C(CN1C(=O)S/C(=C/c2ccc([O-])c(I)c2)C1=O)Nc1cccc(F)c1 ZINC000409241880 570182276 /nfs/dbraw/zinc/18/22/76/570182276.db2.gz PBDFUAHNUDEMQL-VIZOYTHASA-N -1 3 498.273 3.811 40 0 JHABHM COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1[O-] ZINC000409243487 570182980 /nfs/dbraw/zinc/18/29/80/570182980.db2.gz WSYOUJQDDSYUAQ-NTUHNPAUSA-N -1 3 470.650 3.756 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2)c(C)c1 ZINC000408548429 570194193 /nfs/dbraw/zinc/19/41/93/570194193.db2.gz RLANARZLAUPATI-UHFFFAOYSA-N -1 3 473.576 3.728 40 0 JHABHM CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)c1 ZINC000408584786 570207690 /nfs/dbraw/zinc/20/76/90/570207690.db2.gz VARAVZCAQBQRAG-UHFFFAOYSA-N -1 3 453.520 3.772 40 0 JHABHM CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)c1 ZINC000408585573 570207942 /nfs/dbraw/zinc/20/79/42/570207942.db2.gz ZWYWSDAFXCUFQM-UHFFFAOYSA-N -1 3 457.483 3.602 40 0 JHABHM Cc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[n-]3)CC2)c1 ZINC000001324548 194085499 /nfs/dbraw/zinc/08/54/99/194085499.db2.gz JJYJOOXAZOHCBG-UHFFFAOYSA-N -1 3 456.550 3.508 40 0 JHABHM O=C(c1c(F)cccc1F)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000001325162 194086168 /nfs/dbraw/zinc/08/61/68/194086168.db2.gz WOANTBVNNXBGPU-CQSZACIVSA-N -1 3 484.894 3.514 40 0 JHABHM O=C(CCC1CCCC1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000001325199 194086395 /nfs/dbraw/zinc/08/63/95/194086395.db2.gz UQHOMOFRRGCGML-SFHVURJKSA-N -1 3 468.989 3.893 40 0 JHABHM O=C(c1ccc(Cl)cc1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000001325269 194086413 /nfs/dbraw/zinc/08/64/13/194086413.db2.gz LIBWRCDLQRPRIZ-INIZCTEOSA-N -1 3 483.359 3.890 40 0 JHABHM CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)c1 ZINC000016293495 519742078 /nfs/dbraw/zinc/74/20/78/519742078.db2.gz BEPWYRVRDFBULL-UHFFFAOYSA-N -1 3 453.520 3.772 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(F)cc3)cc2)cc1 ZINC000020020508 521133907 /nfs/dbraw/zinc/13/39/07/521133907.db2.gz ACBWVTFUNWCDNS-UHFFFAOYSA-N -1 3 458.511 3.720 40 0 JHABHM O=C([O-])C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 ZINC000020463294 527628615 /nfs/dbraw/zinc/62/86/15/527628615.db2.gz RHVORMZJTMJWSH-VXKWHMMOSA-N -1 3 459.606 3.858 40 0 biogenic,in-vitro JHABHM COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000009458735 555226910 /nfs/dbraw/zinc/22/69/10/555226910.db2.gz XIPJFVLQFHAEMC-FIXSFTCYSA-N -1 3 488.496 3.762 40 0 JHABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000020009772 555585456 /nfs/dbraw/zinc/58/54/56/555585456.db2.gz JGNXTDPAFGEOLJ-GOSISDBHSA-N -1 3 488.949 3.606 40 0 JHABHM COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1OC ZINC000020020444 555597306 /nfs/dbraw/zinc/59/73/06/555597306.db2.gz VEGVTDYJRKADBV-UHFFFAOYSA-N -1 3 490.965 3.853 40 0 JHABHM COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1 ZINC000020020675 555597633 /nfs/dbraw/zinc/59/76/33/555597633.db2.gz VWTDVRGUCFFZIR-INIZCTEOSA-N -1 3 458.511 3.891 40 0 JHABHM COC(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c1 ZINC000014399724 555805168 /nfs/dbraw/zinc/80/51/68/555805168.db2.gz AWDLGYLMXHDEGV-UHFFFAOYSA-N -1 3 480.970 3.808 40 0 JHABHM CSc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)cc1C(=O)N1CCOCC1 ZINC000026117160 556246962 /nfs/dbraw/zinc/24/69/62/556246962.db2.gz BWGLGMBPTVSICE-UHFFFAOYSA-N -1 3 461.392 3.989 40 0 JHABHM CC(C)(C)OC(=O)N1CCC[C@](C[N-]C(=O)C(F)(F)F)(COCCOCc2ccccc2)C1 ZINC000091302558 569721340 /nfs/dbraw/zinc/72/13/40/569721340.db2.gz UOBIPJFJNMAAPI-JOCHJYFZSA-N -1 3 474.520 3.916 40 0 JHABHM COC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OC)cc2OC)cc1 ZINC000100556224 569764489 /nfs/dbraw/zinc/76/44/89/569764489.db2.gz MDFLMIAVBBVGBU-VXNXHJTFSA-N -1 3 488.496 3.542 40 0 JHABHM CCOC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OC)cc2)cc1 ZINC000100913664 569775498 /nfs/dbraw/zinc/77/54/98/569775498.db2.gz BVKWTDPJMPEXCZ-HJOGWXRNSA-N -1 3 472.497 3.923 40 0 JHABHM COc1cc(C(=O)[N-]n2c(COc3ccccc3C)nc3ccccc3c2=O)cc(OC)c1OC ZINC000100981916 569778480 /nfs/dbraw/zinc/77/84/80/569778480.db2.gz KXYHHVGCSZLZNY-UHFFFAOYSA-N -1 3 475.501 3.694 40 0 JHABHM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000102729589 569817845 /nfs/dbraw/zinc/81/78/45/569817845.db2.gz VBUCAXWMOKTTLE-FUPPJEDESA-N -1 3 492.459 3.592 40 0 JHABHM CCOc1ccccc1NC(=O)C1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[n-]c(=O)c21 ZINC000040399360 569826589 /nfs/dbraw/zinc/82/65/89/569826589.db2.gz ZENHYNYINGIKGA-AWEZNQCLSA-N -1 3 453.886 3.630 40 0 JHABHM COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(C)c(Cl)c2)CC(=O)N3)cc1 ZINC000040399942 569826996 /nfs/dbraw/zinc/82/69/96/569826996.db2.gz XESAAQHGBVJKCC-OAHLLOKOSA-N -1 3 453.886 3.548 40 0 JHABHM COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2cccc(Cl)c2C)CC(=O)N3)cc1 ZINC000040399948 569827261 /nfs/dbraw/zinc/82/72/61/569827261.db2.gz XYIVQLGXGNRQNB-AWEZNQCLSA-N -1 3 453.886 3.548 40 0 JHABHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[n-]c(=O)c32)cc1 ZINC000040400188 569827323 /nfs/dbraw/zinc/82/73/23/569827323.db2.gz UWMXVSHJWHDIOW-HNNXBMFYSA-N -1 3 457.412 3.905 40 0 JHABHM COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2C)cc1 ZINC000222802687 569891418 /nfs/dbraw/zinc/89/14/18/569891418.db2.gz ILRWVFJJAFLORL-UHFFFAOYSA-N -1 3 472.538 3.981 40 0 JHABHM CC[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1)c1ccc(OC)c(OC)c1 ZINC000224034044 569931342 /nfs/dbraw/zinc/93/13/42/569931342.db2.gz FWUPRBGVXUFNQY-MRXNPFEDSA-N -1 3 476.580 3.546 40 0 JHABHM CC[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(OC)c(OC)c1 ZINC000224717758 569954587 /nfs/dbraw/zinc/95/45/87/569954587.db2.gz ZAFIOVAPOFBYBE-HNNXBMFYSA-N -1 3 496.998 3.891 40 0 JHABHM 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COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)cc1 ZINC000222689571 569888603 /nfs/dbraw/zinc/88/86/03/569888603.db2.gz KUHHBECKOWEBGO-UHFFFAOYSA-N -1 3 454.548 3.842 40 0 JHABHM CC(C)OCCCNC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408602162 569969409 /nfs/dbraw/zinc/96/94/09/569969409.db2.gz IAASKAZHMSQLGU-IBGZPJMESA-N -1 3 473.422 3.814 40 0 JHABHM CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc2)CC1 ZINC000408605164 569970643 /nfs/dbraw/zinc/97/06/43/569970643.db2.gz MTLYRVMEJZGGOD-UHFFFAOYSA-N -1 3 494.997 3.630 40 0 JHABHM CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2C)c1 ZINC000408675051 570009831 /nfs/dbraw/zinc/00/98/31/570009831.db2.gz GDRIWLJXHUJUPR-UHFFFAOYSA-N -1 3 453.520 3.772 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCc3ccccc3)c(C)c2)cc1 ZINC000408675416 570010222 /nfs/dbraw/zinc/01/02/22/570010222.db2.gz YKEKJRVCGVFIKW-UHFFFAOYSA-N -1 3 468.575 3.932 40 0 JHABHM COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2C)c1 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/nfs/dbraw/zinc/07/69/39/570076939.db2.gz KBGWEVLJDXNBJT-UHFFFAOYSA-N -1 3 487.603 3.509 40 0 JHABHM CCn1c(SCN2C(=O)c3ccccc3C2=O)nnc1-c1cc(Br)ccc1[O-] ZINC000408542958 570191998 /nfs/dbraw/zinc/19/19/98/570191998.db2.gz LVODNOWJERWHBM-UHFFFAOYSA-N -1 3 459.325 3.779 40 0 JHABHM O=C(OC1=C([O-])N(c2ccc(Br)cc2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409304409 570197601 /nfs/dbraw/zinc/19/76/01/570197601.db2.gz KBJJHGKIRFLPMU-BGYRXZFFSA-N -1 3 494.297 3.774 40 0 JHABHM O=C(OC1=C([O-])N(c2ccc(Br)cc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409304409 570197602 /nfs/dbraw/zinc/19/76/02/570197602.db2.gz KBJJHGKIRFLPMU-BGYRXZFFSA-N -1 3 494.297 3.774 40 0 JHABHM Cc1ccc(Cn2nnc3c2nc(C2CCN(C(=O)c4ccccc4Cl)CC2)[n-]c3=O)cc1 ZINC000001324634 194085841 /nfs/dbraw/zinc/08/58/41/194085841.db2.gz JUBWMWMLXYDAFX-UHFFFAOYSA-N -1 3 462.941 3.545 40 0 JHABHM Cc1ccccc1C(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000001334719 194093259 /nfs/dbraw/zinc/09/32/59/194093259.db2.gz FKMRQAGKHUJLTP-QGZVFWFLSA-N -1 3 462.941 3.545 40 0 JHABHM COc1cc2nc(CC(C)C)n([N-]C(=O)c3ccccc3Br)c(=O)c2cc1OC ZINC000001365077 194103526 /nfs/dbraw/zinc/10/35/26/194103526.db2.gz MHUANDIWOYJXLE-UHFFFAOYSA-N -1 3 460.328 3.759 40 0 JHABHM COc1cc([C@@H]2c3c(cc(OC)c(OC)c3OC)C[C@@H]3COC(=O)[C@@H]32)cc(Br)c1[O-] ZINC000005767115 522935421 /nfs/dbraw/zinc/93/54/21/522935421.db2.gz BSKICLMHDWRWQY-NJAPINKUSA-N -1 3 479.323 3.666 40 0 JHABHM COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)CC(C)(C)C)CC[C@H]2CC(=O)[O-])CC1 ZINC000020463270 524555360 /nfs/dbraw/zinc/55/53/60/524555360.db2.gz KNCARRJEONCNIO-SFTDATJTSA-N -1 3 459.631 3.583 40 0 biogenic,in-vitro JHABHM O=C(Cc1cnc(-c2ccc(Cl)cc2)[n-]c1=O)Nc1ccc(I)cc1 ZINC000019937615 527323836 /nfs/dbraw/zinc/32/38/36/527323836.db2.gz RVZLJLXSDDHDRO-UHFFFAOYSA-N -1 3 465.678 3.876 40 0 JHABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(=O)NCCc1ccccc1 ZINC000020009453 555584839 /nfs/dbraw/zinc/58/48/39/555584839.db2.gz ZMOUHJIKYKSMHQ-OAQYLSRUSA-N -1 3 472.994 3.597 40 0 JHABHM COc1cccc(NC(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2cc(Cl)ccc2OC)c1 ZINC000020009729 555585509 /nfs/dbraw/zinc/58/55/09/555585509.db2.gz SKDQRNCPXVVMAB-HXUWFJFHSA-N -1 3 474.966 3.886 40 0 JHABHM COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000020020686 555597629 /nfs/dbraw/zinc/59/76/29/555597629.db2.gz ONWAXGFUDNJGHD-INIZCTEOSA-N -1 3 458.511 3.891 40 0 JHABHM CCOC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(Cl)c2)CC1 ZINC000020108568 555643424 /nfs/dbraw/zinc/64/34/24/555643424.db2.gz ATMSQPHSGIOEJO-UHFFFAOYSA-N -1 3 464.971 3.865 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3C)cc2)cc1 ZINC000010314220 555679500 /nfs/dbraw/zinc/67/95/00/555679500.db2.gz FVNHNIVYLRXDJQ-UHFFFAOYSA-N -1 3 473.576 3.728 40 0 JHABHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1ccc(Br)cc1)[C@H]2c1cccnc1 ZINC000011859575 555838923 /nfs/dbraw/zinc/83/89/23/555838923.db2.gz RYSRMNZBRQVREE-AABGKKOBSA-N -1 3 450.292 3.895 40 0 JHABHM O=C(c1cccs1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000015907247 556064358 /nfs/dbraw/zinc/06/43/58/556064358.db2.gz CTHQZXFCUFLJNH-CQSZACIVSA-N -1 3 454.943 3.710 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(CN4CCOCC4)cc3)ccc2C)cc1 ZINC000024643375 556143203 /nfs/dbraw/zinc/14/32/03/556143203.db2.gz IGGWQLSBRLPKBI-UHFFFAOYSA-N -1 3 493.629 3.866 40 0 JHABHM O=C(c1ccc(F)cc1F)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)CC1 ZINC000013083105 556278753 /nfs/dbraw/zinc/27/87/53/556278753.db2.gz IYPPWZDVBQCIPP-UHFFFAOYSA-N -1 3 484.894 3.927 40 0 JHABHM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000018059962 556281524 /nfs/dbraw/zinc/28/15/24/556281524.db2.gz CPFPTKVDOSSGQS-DPLHUUCSSA-N -1 3 478.476 3.903 40 0 JHABHM CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCc3ccccc3OC)c([O-])c2c1 ZINC000006296476 562937255 /nfs/dbraw/zinc/93/72/55/562937255.db2.gz ZNDLEXYCYGJEHN-UHFFFAOYSA-N -1 3 491.569 3.682 40 0 investigational JHABHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)c1 ZINC000033618727 569628993 /nfs/dbraw/zinc/62/89/93/569628993.db2.gz IOSYXWFYWRRLOW-UHFFFAOYSA-N -1 3 468.531 3.893 40 0 JHABHM Cc1cccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[n-]c(=O)c32)c1 ZINC000038828123 569808063 /nfs/dbraw/zinc/80/80/63/569808063.db2.gz OAJJVWNPWFVFRW-OAQYLSRUSA-N -1 3 471.561 3.602 40 0 JHABHM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000102766419 569823079 /nfs/dbraw/zinc/82/30/79/569823079.db2.gz CPFPTKVDOSSGQS-ZFGGDYGUSA-N -1 3 478.476 3.903 40 0 JHABHM CC[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2 ZINC000040390491 569824926 /nfs/dbraw/zinc/82/49/26/569824926.db2.gz VPDOURWABXODSR-ZFWWWQNUSA-N -1 3 479.459 3.502 40 0 JHABHM COCc1nn2c(nnc3c2ccn([N-]C(=O)c2ccc(Cl)cc2Cl)c3=O)c1-c1ccccc1 ZINC000040391304 569825322 /nfs/dbraw/zinc/82/53/22/569825322.db2.gz HUAUWDKDVITHND-UHFFFAOYSA-N -1 3 495.326 3.943 40 0 JHABHM COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2cccc4ccccc42)CC(=O)N3)cc1 ZINC000040399823 569826952 /nfs/dbraw/zinc/82/69/52/569826952.db2.gz RDHHOJDVKDVUNN-GOSISDBHSA-N -1 3 455.474 3.740 40 0 JHABHM COc1ccc(C)c(NC(=O)C2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[n-]c(=O)c32)c1 ZINC000040400323 569827484 /nfs/dbraw/zinc/82/74/84/569827484.db2.gz LWEVHLOJYCIGQL-OAHLLOKOSA-N -1 3 487.438 3.914 40 0 JHABHM CCCCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(C)cc4)[n-]c(=O)c32)cc1 ZINC000040400421 569827592 /nfs/dbraw/zinc/82/75/92/569827592.db2.gz NDHDPEKQNLZFCT-IBGZPJMESA-N -1 3 489.532 3.843 40 0 JHABHM CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)cc1 ZINC000222698708 569888851 /nfs/dbraw/zinc/88/88/51/569888851.db2.gz VJPVQBZLMJCVLA-UHFFFAOYSA-N -1 3 498.557 3.619 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N(C)c3cccc(OC)c3)cc2)cc1 ZINC000222706152 569889152 /nfs/dbraw/zinc/88/91/52/569889152.db2.gz CBJDIPDDSNGAMO-UHFFFAOYSA-N -1 3 470.547 3.937 40 0 JHABHM Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-n1cnnc1 ZINC000224863016 569960625 /nfs/dbraw/zinc/96/06/25/569960625.db2.gz JSYITSOWZIYZNS-LEWJYISDSA-N -1 3 465.970 3.939 40 0 JHABHM Cc1cccc(N2CCN(C(=O)[C@H](C)[N-]S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1C ZINC000408594386 569965524 /nfs/dbraw/zinc/96/55/24/569965524.db2.gz QFFRQTKZUAPXFH-INIZCTEOSA-N -1 3 470.422 3.626 40 0 JHABHM C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)cc1)C(=O)N1CCOCC1 ZINC000408600334 569968494 /nfs/dbraw/zinc/96/84/94/569968494.db2.gz AFPZTMGVJDDHOY-HXUWFJFHSA-N -1 3 496.585 3.693 40 0 JHABHM CSc1ccc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)cc2)cc1C(=O)N1CCCCC1 ZINC000225002565 569968500 /nfs/dbraw/zinc/96/85/00/569968500.db2.gz LUBHHMDPXGHJOY-UHFFFAOYSA-N -1 3 475.636 3.672 40 0 JHABHM Cc1cccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 ZINC000225380129 569994107 /nfs/dbraw/zinc/99/41/07/569994107.db2.gz IXBHJWVKWLUVHA-UHFFFAOYSA-N -1 3 457.364 3.884 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3OC)c(C)c2)cc1 ZINC000408674800 570009466 /nfs/dbraw/zinc/00/94/66/570009466.db2.gz HXGCLNVAXXRUMA-UHFFFAOYSA-N -1 3 484.574 3.898 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(NC(C)=O)c3)c(C)c2)cc1 ZINC000408674864 570009516 /nfs/dbraw/zinc/00/95/16/570009516.db2.gz KSYBTYGCVSOGDZ-UHFFFAOYSA-N -1 3 483.546 3.780 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)c(C)c2)cc1 ZINC000408674882 570009690 /nfs/dbraw/zinc/00/96/90/570009690.db2.gz LLEVOMSZLASSDL-UHFFFAOYSA-N -1 3 498.557 3.983 40 0 JHABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C(=O)OC)c(C)c2)cc1 ZINC000408675442 570010247 /nfs/dbraw/zinc/01/02/47/570010247.db2.gz ZBCRKOGUFMADCJ-UHFFFAOYSA-N -1 3 498.557 3.999 40 0 JHABHM O=C(Nc1nnc(S(=O)(=O)[N-]CCCN2CCCCCC2)s1)c1ccc(Cl)cc1Cl ZINC000225804031 570022623 /nfs/dbraw/zinc/02/26/23/570022623.db2.gz AZQUIYGQLMMLMF-UHFFFAOYSA-N -1 3 492.454 3.642 40 0 JHABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)c3ccc4c(c3)CCN4S(=O)(=O)c3ccccc3)c2)n1 ZINC000226089869 570036989 /nfs/dbraw/zinc/03/69/89/570036989.db2.gz YQYPAZJYMMSQJD-UHFFFAOYSA-N -1 3 486.553 3.749 40 0 JHABHM CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(Cc4ccccc4OCC(=O)[O-])C[C@@H]3C[C@H]21 ZINC000257272306 570130360 /nfs/dbraw/zinc/13/03/60/570130360.db2.gz NBXICJYUOAOVKG-BWWCKNBVSA-N -1 3 453.535 3.995 40 0 JHABHM CCOc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(Br)c1[O-] ZINC000409212244 570170423 /nfs/dbraw/zinc/17/04/23/570170423.db2.gz QIJUJDWODURJNR-VGOFMYFVSA-N -1 3 458.330 3.789 40 0 JHABHM CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c([O-])c(OCC)c2)C1=O ZINC000409218895 570173691 /nfs/dbraw/zinc/17/36/91/570173691.db2.gz XWGCPLFJPZOMLQ-NTEUORMPSA-N -1 3 458.330 3.933 40 0 JHABHM O=C(c1ccccc1)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[n-]2)CC1 ZINC000001325023 194086071 /nfs/dbraw/zinc/08/60/71/194086071.db2.gz JVJHETJJLFCFCJ-UHFFFAOYSA-N -1 3 483.359 3.890 40 0 JHABHM Cc1cccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)C2)c1 ZINC000001325244 194086467 /nfs/dbraw/zinc/08/64/67/194086467.db2.gz ANYAPSHPPRZYCJ-SFHVURJKSA-N -1 3 462.941 3.545 40 0 JHABHM Cc1ccc(C(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)C2)cc1 ZINC000001334828 194093471 /nfs/dbraw/zinc/09/34/71/194093471.db2.gz IEVOYBMCGMNINV-GOSISDBHSA-N -1 3 462.941 3.545 40 0 JHABHM Cc1ccc(C(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)C2)cc1 ZINC000001333907 194092624 /nfs/dbraw/zinc/09/26/24/194092624.db2.gz RDEXZEWGGZGQDX-GOSISDBHSA-N -1 3 462.941 3.545 40 0 JHABHM Cc1cccc(C(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[n-]3)C2)c1 ZINC000001333968 194092736 /nfs/dbraw/zinc/09/27/36/194092736.db2.gz XREOLQXAZVDHFJ-HXUWFJFHSA-N -1 3 456.550 3.508 40 0 JHABHM CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000003966291 194368024 /nfs/dbraw/zinc/36/80/24/194368024.db2.gz CNTMOLDWXSVYKD-PSRNMDMQSA-N -1 3 473.658 3.597 40 0 in-man JHABHM CC(C)(C)c1ccc(Cn2nnc3c2nc(C2CCN(C(=O)c4ccccc4)CC2)[n-]c3=O)cc1 ZINC000004620416 194392904 /nfs/dbraw/zinc/39/29/04/194392904.db2.gz VDWBQBIVPZLXIL-UHFFFAOYSA-N -1 3 470.577 3.880 40 0 JHABHM COc1ccc(C(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](CCN3CCN(c4ccc(F)cc4)CC3)C2)cc1 ZINC000020463303 523661260 /nfs/dbraw/zinc/66/12/60/523661260.db2.gz FJALPMKAAODFQU-VXKWHMMOSA-N -1 3 483.584 3.600 40 0 biogenic,in-vitro JHABHM Cc1ccc(Cc2nn3c(nnc3SCC(=O)Nc3cc(Cl)ccc3C)[n-]c2=O)cc1 ZINC000022721013 524696112 /nfs/dbraw/zinc/69/61/12/524696112.db2.gz ITQGESBQHYJYPC-UHFFFAOYSA-N -1 3 454.943 3.817 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1 ZINC000016293295 525302344 /nfs/dbraw/zinc/30/23/44/525302344.db2.gz GWOJGMLMEIDKQM-UHFFFAOYSA-N -1 3 483.565 3.663 40 0 JHABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000016450914 526967885 /nfs/dbraw/zinc/96/78/85/526967885.db2.gz YVQIAHAJWQFMQQ-JXMROGBWSA-N -1 3 491.613 3.724 40 0 JHABHM CCOc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4C(=O)[O-])[C@@H]3C2=O)c1 ZINC000009345315 555111183 /nfs/dbraw/zinc/11/11/83/555111183.db2.gz MXEXZYNIEJUBQB-ZRBLBEILSA-N -1 3 458.470 3.835 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)cc1 ZINC000015439216 555909184 /nfs/dbraw/zinc/90/91/84/555909184.db2.gz XVSPGHMFCONMMC-QLKAYGNNSA-N -1 3 452.488 3.877 40 0 JHABHM CC(C)(C)c1ccc(Cn2nnc3c2nc([C@@H]2CCCN(C(=O)c4ccco4)C2)[n-]c3=O)cc1 ZINC000015907275 556064321 /nfs/dbraw/zinc/06/43/21/556064321.db2.gz FMCDVWQWVICLKW-QGZVFWFLSA-N -1 3 460.538 3.886 40 0 JHABHM O=C(c1cccs1)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000015907249 556064365 /nfs/dbraw/zinc/06/43/65/556064365.db2.gz CTHQZXFCUFLJNH-AWEZNQCLSA-N -1 3 454.943 3.710 40 0 JHABHM COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)cc2)cc1 ZINC000033642141 569629415 /nfs/dbraw/zinc/62/94/15/569629415.db2.gz RAKXGMAGHQGOLD-UHFFFAOYSA-N -1 3 468.531 3.908 40 0 JHABHM COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2C)cc1 ZINC000035078766 569674381 /nfs/dbraw/zinc/67/43/81/569674381.db2.gz ZRZFAGXTUZAXJU-UHFFFAOYSA-N -1 3 468.531 3.908 40 0 JHABHM COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2C)cc1 ZINC000035104945 569675079 /nfs/dbraw/zinc/67/50/79/569675079.db2.gz OIIIMYFIWOAPEJ-UHFFFAOYSA-N -1 3 468.575 3.851 40 0 JHABHM CCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc([N-]S(=O)(=O)CC)cc3)o2)c1 ZINC000035312295 569680153 /nfs/dbraw/zinc/68/01/53/569680153.db2.gz QTRKQINAZDAJEB-UHFFFAOYSA-N -1 3 489.579 3.578 40 0 JHABHM COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000102765059 569822890 /nfs/dbraw/zinc/82/28/90/569822890.db2.gz NSOLINBOXUOZHN-ZFGGDYGUSA-N -1 3 478.476 3.903 40 0 JHABHM COc1ccc(C)cc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000040399309 569826342 /nfs/dbraw/zinc/82/63/42/569826342.db2.gz HLUQATJRYDFOKP-CQSZACIVSA-N -1 3 453.886 3.548 40 0 JHABHM 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OJVNFKHFQPGLJB-SOFYXZRVSA-N -1 3 460.309 3.637 40 0 JHABHM CCOc1cc([C@H]2Nc3ccccc3-c3c(=O)[n-]c(SC)n[n+]32)cc(Br)c1[O-] ZINC000261366045 570169385 /nfs/dbraw/zinc/16/93/85/570169385.db2.gz XCJRCRPGDVTUOM-KRWDZBQOSA-O -1 3 462.349 3.698 40 0 JHABHM CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(Br)c1[O-] ZINC000409239704 570181447 /nfs/dbraw/zinc/18/14/47/570181447.db2.gz DGDDPBGDGWGQMB-LICLKQGHSA-N -1 3 488.338 3.647 40 0 JHABHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc(C)cc1 ZINC000408558604 570199109 /nfs/dbraw/zinc/19/91/09/570199109.db2.gz JUTNZJMCOOBLFX-UHFFFAOYSA-N -1 3 454.504 3.828 40 0 JHABHM NC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000408589054 570208694 /nfs/dbraw/zinc/20/86/94/570208694.db2.gz DLURLRLKLNQZOT-IBGZPJMESA-N -1 3 492.384 3.621 40 0 JHABHM O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)CC1 ZINC000001325093 194086083 /nfs/dbraw/zinc/08/60/83/194086083.db2.gz NZMQLVWGVOAOEO-UHFFFAOYSA-N -1 3 497.481 3.993 40 0 JHABHM O=C(CCC1CCCC1)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000001325201 194086510 /nfs/dbraw/zinc/08/65/10/194086510.db2.gz UQHOMOFRRGCGML-GOSISDBHSA-N -1 3 468.989 3.893 40 0 JHABHM Cc1cccc(C(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)C2)c1 ZINC000001334725 194093500 /nfs/dbraw/zinc/09/35/00/194093500.db2.gz HHNUWWOGQDKAKT-GOSISDBHSA-N -1 3 462.941 3.545 40 0 JHABHM O=C(CSc1nc(-c2ccccc2[O-])nn1CC(=O)N1CCCCC1)Nc1ccc(F)cc1 ZINC000012714893 195096918 /nfs/dbraw/zinc/09/69/18/195096918.db2.gz ACCKRGOYEWHASI-UHFFFAOYSA-N -1 3 469.542 3.533 40 0 JHABHM CC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[n-]c(=O)c32)cc1 ZINC000040400235 518376715 /nfs/dbraw/zinc/37/67/15/518376715.db2.gz FSHCAFPBUMTBNV-MRXNPFEDSA-N -1 3 485.422 3.799 40 0 JHABHM CC1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(Oc4ccccc4)cc2)CC(=O)N3)CC1 ZINC000022610146 521047542 /nfs/dbraw/zinc/04/75/42/521047542.db2.gz RZOURIMRRDRILH-HXUWFJFHSA-N -1 3 473.533 3.863 40 0 JHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1 ZINC000016293306 525302990 /nfs/dbraw/zinc/30/29/90/525302990.db2.gz RQUUIUAQRXKVGL-UHFFFAOYSA-N -1 3 465.575 3.523 40 0 JHABHM O=C([O-])C[C@@H]1CCN(C(=O)NC2CCCCC2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 ZINC000020463331 527629777 /nfs/dbraw/zinc/62/97/77/527629777.db2.gz WNHAVMBGCXYHPV-SFTDATJTSA-N -1 3 474.621 3.793 40 0 biogenic,in-vitro JHABHM O=C([O-])C[C@@H]1CCN(C(=O)c2ccccc2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1 ZINC000020463300 527630715 /nfs/dbraw/zinc/63/07/15/527630715.db2.gz RFKKLTBNALNQET-VXKWHMMOSA-N -1 3 453.558 3.591 40 0 biogenic,in-vitro JHABHM CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccccc3C(=O)[O-])[C@@H]2C1=O ZINC000009346201 555113046 /nfs/dbraw/zinc/11/30/46/555113046.db2.gz NMPBEPIWKKUHAG-ZRBLBEILSA-N -1 3 458.470 3.835 40 0 JHABHM O=C(CCSc1nnc(CNc2ccccc2)n1-c1ccccc1)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000009695083 555425151 /nfs/dbraw/zinc/42/51/51/555425151.db2.gz FJOABQUKSKKKKU-UHFFFAOYSA-N -1 3 498.568 3.884 40 0 JHABHM CC(C)c1ccc(NC(=N)Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[n-]2)cc1 ZINC000013634049 555543987 /nfs/dbraw/zinc/54/39/87/555543987.db2.gz RARPZWWNDKQRDM-UHFFFAOYSA-N -1 3 461.555 3.620 40 0 JHABHM COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)cc2)cc1OC ZINC000020020312 555596936 /nfs/dbraw/zinc/59/69/36/555596936.db2.gz JFIGOWFGDHHXRX-UHFFFAOYSA-N -1 3 484.574 3.817 40 0 JHABHM CCOc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(C(=O)OC)cc1 ZINC000013750267 555608879 /nfs/dbraw/zinc/60/88/79/555608879.db2.gz PHYDEOSRZXMINB-HJOGWXRNSA-N -1 3 472.497 3.923 40 0 JHABHM O=C(CSc1n[n-]c(COc2ccccc2F)n1)Nc1ccc(I)cc1 ZINC000014152649 555708229 /nfs/dbraw/zinc/70/82/29/555708229.db2.gz KEEFIZSXMXZYCI-UHFFFAOYSA-N -1 3 484.294 3.858 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(OC)cc3)cc2)cc1 ZINC000011609232 555789543 /nfs/dbraw/zinc/78/95/43/555789543.db2.gz HJLUYBNJYDROEP-INIZCTEOSA-N -1 3 456.520 3.911 40 0 JHABHM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCc3ccc(CN4CCOCC4)cc3)c2)cc1 ZINC000029931200 556360376 /nfs/dbraw/zinc/36/03/76/556360376.db2.gz XDKRXUJQLDZIPZ-UHFFFAOYSA-N -1 3 479.602 3.558 40 0 JHABHM CO[C@@H]1c2c(c3c(c4c2OC(C)(C)C=C4)O[C@@](OC)(c2ccc(O)cc2[O-])C3=O)O[C@@H]1C(C)(C)O ZINC000225460647 560043422 /nfs/dbraw/zinc/04/34/22/560043422.db2.gz PVZCTJQJXXAELT-JJTGBXKASA-N -1 3 484.501 3.576 40 0 biogenic,in-vitro JHABHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[n-]c(=O)c32)cc1 ZINC000038828102 569808130 /nfs/dbraw/zinc/80/81/30/569808130.db2.gz DHTUKJFBKQNAGC-NRFANRHFSA-N -1 3 471.561 3.602 40 0 JHABHM O=C([N-]n1ccc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O)c1ccccc1Cl ZINC000040395849 569825509 /nfs/dbraw/zinc/82/55/09/569825509.db2.gz PRFUOEPDGCGDDJ-UHFFFAOYSA-N -1 3 451.273 3.797 40 0 JHABHM COCc1nn2c(ncc3c2ccn([N-]C(=O)c2ccccc2Cl)c3=O)c1-c1ccccc1 ZINC000040396486 569825710 /nfs/dbraw/zinc/82/57/10/569825710.db2.gz CFHJYFLKYFPNRQ-UHFFFAOYSA-N -1 3 459.893 3.895 40 0 JHABHM CCOc1ccccc1NC(=O)C1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[n-]c(=O)c21 ZINC000040400229 569827372 /nfs/dbraw/zinc/82/73/72/569827372.db2.gz NGONTDUADFMXBG-AWEZNQCLSA-N -1 3 487.438 3.996 40 0 JHABHM COc1ccc(C)cc1NC(=O)C1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[n-]c(=O)c21 ZINC000040400302 569827649 /nfs/dbraw/zinc/82/76/49/569827649.db2.gz MTGXYTRGKZROJH-CQSZACIVSA-N -1 3 487.438 3.914 40 0 JHABHM COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)cc1 ZINC000109029837 569860376 /nfs/dbraw/zinc/86/03/76/569860376.db2.gz LHZHVUJEAYHBLT-UHFFFAOYSA-N -1 3 468.531 3.908 40 0 JHABHM C[C@@H]1CCCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(=O)N3)C1 ZINC000139084005 569867001 /nfs/dbraw/zinc/86/70/01/569867001.db2.gz XPTCASQGILNLQU-ZYHUDNBSSA-N -1 3 483.878 3.743 40 0 JHABHM COc1ccc([C@H](CC(C)C)[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 ZINC000222627226 569887238 /nfs/dbraw/zinc/88/72/38/569887238.db2.gz PZQGSWMKZAXHMT-SFHVURJKSA-N -1 3 460.581 3.865 40 0 JHABHM CCOc1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1OCC ZINC000223383036 569909411 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JHABHM O=C(COc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)NCc1ccco1 ZINC000408562425 570201772 /nfs/dbraw/zinc/20/17/72/570201772.db2.gz ZWEFCRQHEHHNKC-UHFFFAOYSA-N -1 3 454.426 3.794 40 0 JHABHM NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2[O-])n1Cc1ccccc1 ZINC000001223747 194075325 /nfs/dbraw/zinc/07/53/25/194075325.db2.gz MYSBPLGJMVJBRU-UHFFFAOYSA-N -1 3 459.531 3.529 40 0 JHABHM CS(=O)(=O)[N-]c1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)o2)cc1 ZINC000001329939 194089044 /nfs/dbraw/zinc/08/90/44/194089044.db2.gz AEUQNMFYQKNGSX-UHFFFAOYSA-N -1 3 456.908 3.631 40 0 JHABHM O=C(c1cccc(Cl)c1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)CC1 ZINC000001324477 194085329 /nfs/dbraw/zinc/08/53/29/194085329.db2.gz QDFDEDYFIHNEOU-UHFFFAOYSA-N -1 3 483.359 3.890 40 0 JHABHM O=C(CCC1CCCC1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)CC1 ZINC000001324872 194086284 /nfs/dbraw/zinc/08/62/84/194086284.db2.gz PJYYCZKWVMOMIQ-UHFFFAOYSA-N -1 3 468.989 3.893 40 0 JHABHM Cc1ccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)C2)cc1 ZINC000001333911 194092752 /nfs/dbraw/zinc/09/27/52/194092752.db2.gz RDEXZEWGGZGQDX-SFHVURJKSA-N -1 3 462.941 3.545 40 0 JHABHM Cc1ccc(Cn2nnc3c2nc([C@H]2CCCN(C(=O)Nc4cc(C)ccc4C)C2)[n-]c3=O)cc1 ZINC000001334336 194092848 /nfs/dbraw/zinc/09/28/48/194092848.db2.gz AERGVZAQDUWJQT-FQEVSTJZSA-N -1 3 471.565 3.900 40 0 JHABHM O=C(CSCc1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[n-]1)Nc1ccc(F)c(Cl)c1 ZINC000001361260 194102314 /nfs/dbraw/zinc/10/23/14/194102314.db2.gz XLIMGSCWDUDWQK-UHFFFAOYSA-N -1 3 476.896 3.779 40 0 JHABHM COc1cc([C@@H]2c3c(cc(OC)c(OC)c3OC)C[C@H]3COC(=O)[C@@H]32)cc(Br)c1[O-] ZINC000008655144 522935365 /nfs/dbraw/zinc/93/53/65/522935365.db2.gz BSKICLMHDWRWQY-XZOAIXRZSA-N -1 3 479.323 3.666 40 0 JHABHM COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2C)cc1OC ZINC000020022475 555599990 /nfs/dbraw/zinc/59/99/90/555599990.db2.gz HPTZCZYIQZVYIN-UHFFFAOYSA-N -1 3 488.537 3.647 40 0 JHABHM O=C(CCc1ccccc1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)CC1 ZINC000013083109 556278791 /nfs/dbraw/zinc/27/87/91/556278791.db2.gz ARQLOKIOCVTBKW-UHFFFAOYSA-N -1 3 476.968 3.967 40 0 JHABHM O=C(CCc1ccccc1)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000013083305 556279500 /nfs/dbraw/zinc/27/95/00/556279500.db2.gz OJOSHRYFKCMXPV-LJQANCHMSA-N -1 3 476.968 3.967 40 0 JHABHM CS(=O)(=O)[N-]c1ccc(Cl)c(C(=O)Nc2ccc(I)cc2)c1 ZINC000030860946 556381431 /nfs/dbraw/zinc/38/14/31/556381431.db2.gz OFKNVKOZIHBGCC-UHFFFAOYSA-N -1 3 450.685 3.568 40 0 JHABHM C[C@H]1CCC[C@H](C)N1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2 ZINC000038828505 569808389 /nfs/dbraw/zinc/80/83/89/569808389.db2.gz QNZSDMHJPLMWHR-HUBLWGQQSA-N -1 3 479.459 3.500 40 0 JHABHM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000102732835 569818411 /nfs/dbraw/zinc/81/84/11/569818411.db2.gz MGSRZZZNMSSJNF-AOHZBQACSA-N -1 3 488.496 3.762 40 0 JHABHM CCOc1ccccc1NC(=O)C1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000040399271 569826339 /nfs/dbraw/zinc/82/63/39/569826339.db2.gz YVFFDXLPYRZTBA-CQSZACIVSA-N -1 3 453.886 3.630 40 0 JHABHM COc1ccc(C)c(NC(=O)C2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[n-]c(=O)c32)c1 ZINC000040399418 569826613 /nfs/dbraw/zinc/82/66/13/569826613.db2.gz NGUSMCBKWAIMGO-HNNXBMFYSA-N -1 3 453.886 3.548 40 0 JHABHM CCCCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(F)cc4)[n-]c(=O)c32)cc1 ZINC000040399665 569826768 /nfs/dbraw/zinc/82/67/68/569826768.db2.gz RMUYNERPHNISTE-SFHVURJKSA-N -1 3 493.495 3.674 40 0 JHABHM COc1ccccc1Nc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(C)c(Cl)c1)CC(=O)N2 ZINC000040400136 569827150 /nfs/dbraw/zinc/82/71/50/569827150.db2.gz BVEVICFKPVRPMC-CYBMUJFWSA-N -1 3 453.886 3.548 40 0 JHABHM COc1ccc(Nc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(C)cc2Cl)CC(=O)N3)cc1 ZINC000040399967 569827169 /nfs/dbraw/zinc/82/71/69/569827169.db2.gz AGBDFDOXKRPMAY-AWEZNQCLSA-N -1 3 453.886 3.548 40 0 JHABHM COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1OC ZINC000109040540 569860416 /nfs/dbraw/zinc/86/04/16/569860416.db2.gz PUUCEJPYDDZPAQ-UHFFFAOYSA-N -1 3 484.574 3.551 40 0 JHABHM CC[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(OC)cc1 ZINC000223267856 569905426 /nfs/dbraw/zinc/90/54/26/569905426.db2.gz MOPPCICELTXTHL-MRXNPFEDSA-N -1 3 466.972 3.882 40 0 JHABHM O=C([N-]c1nnc(-c2ccc(Cl)cc2)s1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000224679331 569953389 /nfs/dbraw/zinc/95/33/89/569953389.db2.gz IOAJYFQNVDTZEQ-UHFFFAOYSA-N -1 3 499.401 3.785 40 0 JHABHM Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(Cl)ccc2[O-])c(C)n1-n1cnnc1 ZINC000224862939 569960665 /nfs/dbraw/zinc/96/06/65/569960665.db2.gz JSYITSOWZIYZNS-NHCUHLMSSA-N -1 3 465.970 3.939 40 0 JHABHM C[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000408598028 569967758 /nfs/dbraw/zinc/96/77/58/569967758.db2.gz YXMNUUZSLKDQOX-JZLODUJNSA-N -1 3 482.433 3.518 40 0 JHABHM COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)[N-]c1nnc(-c2ccc(C)cc2)s1 ZINC000224992855 569967874 /nfs/dbraw/zinc/96/78/74/569967874.db2.gz MVCWSWJKMIYXBH-UHFFFAOYSA-N -1 3 472.592 3.949 40 0 JHABHM O=C(NCc1ccco1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408606362 569971076 /nfs/dbraw/zinc/97/10/76/569971076.db2.gz OZRZFSIBPNPFRP-SFHVURJKSA-N -1 3 453.347 3.792 40 0 JHABHM COCCNC(=O)c1cc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2Cl)ccc1C ZINC000408622193 569978634 /nfs/dbraw/zinc/97/86/34/569978634.db2.gz MUBCWVVZJRJBML-UHFFFAOYSA-N -1 3 450.866 3.844 40 0 JHABHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2Cl)cc1C(=O)N1CCOCC1 ZINC000408624601 569979819 /nfs/dbraw/zinc/97/98/19/569979819.db2.gz QVRZZPFEZFKTBG-UHFFFAOYSA-N -1 3 462.877 3.940 40 0 JHABHM COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)o2)ccc1[N-]S(C)(=O)=O ZINC000225414900 569995722 /nfs/dbraw/zinc/99/57/22/569995722.db2.gz IBLMUEOSLFPHCW-PMACEKPBSA-N -1 3 458.565 3.540 40 0 JHABHM COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)o2)ccc1[N-]S(C)(=O)=O ZINC000225414938 569995730 /nfs/dbraw/zinc/99/57/30/569995730.db2.gz IBLMUEOSLFPHCW-UXHICEINSA-N -1 3 458.565 3.540 40 0 JHABHM COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)ccc1[N-]S(C)(=O)=O ZINC000225422868 569996087 /nfs/dbraw/zinc/99/60/87/569996087.db2.gz DRRVPZQYDMZXOZ-VXKWHMMOSA-N -1 3 485.635 3.594 40 0 JHABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(NC(C)=O)cc3)c(C)c2)cc1 ZINC000408674960 570009748 /nfs/dbraw/zinc/00/97/48/570009748.db2.gz NOGRZVOVRVUURE-UHFFFAOYSA-N -1 3 483.546 3.780 40 0 JHABHM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c([O-])c(OC)c3)C2=O)cc1 ZINC000409162029 570152367 /nfs/dbraw/zinc/15/23/67/570152367.db2.gz CCEDAASLDZNYBA-CXUHLZMHSA-N -1 3 493.335 3.847 40 0 JHABHM CC(C)CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000408554537 570196372 /nfs/dbraw/zinc/19/63/72/570196372.db2.gz UBAHZVHPKGRJKL-UHFFFAOYSA-N -1 3 455.374 3.791 40 0 JHABHM Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3)CC2)c1C ZINC000408588695 570208644 /nfs/dbraw/zinc/20/86/44/570208644.db2.gz DQEUMBAVRSIDLQ-UHFFFAOYSA-N -1 3 497.592 3.971 40 0 JHABHM