smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)n(CC2CC2)c(=O)n(Cc2ccccc2F)c3=O)cc1 ZINC000003838290 561683754 /nfs/dbraw/zinc/68/37/54/561683754.db2.gz VYVWILALNQMBKS-UHFFFAOYSA-N 0 2 612.087 3.571 1 0 KHAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCC3)cc2)C(=O)[O-])c(N(CC)S(=O)(=O)c2ccc(F)cc2)c[nH+]1 ZINC000003926629 561686800 /nfs/dbraw/zinc/68/68/00/561686800.db2.gz DRJSGHOADUJINA-DEOSSOPVSA-N 0 2 614.700 3.989 1 0 KHAFLN CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(F)(F)F ZINC000005729400 561697736 /nfs/dbraw/zinc/69/77/36/561697736.db2.gz JSOJHHYESBAOPR-HSZRJFAPSA-N 0 2 551.547 3.558 1 0 KHAFLN CCOC(=O)[C@](NC(=O)c1ccccc1)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(F)(F)F ZINC000005742233 561698156 /nfs/dbraw/zinc/69/81/56/561698156.db2.gz IGMYVWWOMXTEHQ-NDEPHWFRSA-N 0 2 604.557 3.547 1 0 KHAFLN CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1)C(F)(F)F ZINC000005742236 561698176 /nfs/dbraw/zinc/69/81/76/561698176.db2.gz DKLYJKHOELTXQL-HHHXNRCGSA-N 0 2 626.991 3.886 1 0 KHAFLN CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(F)(F)F ZINC000006023749 561702075 /nfs/dbraw/zinc/70/20/75/561702075.db2.gz JSOJHHYESBAOPR-QHCPKHFHSA-N 0 2 551.547 3.558 1 0 KHAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccccc4Br)CC3)cc21 ZINC000009601941 561709188 /nfs/dbraw/zinc/70/91/88/561709188.db2.gz OVSKEOYFMUKGPC-UHFFFAOYSA-N 0 2 502.340 3.584 1 0 KHAFLN COC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Nc4ccc(C(=O)OC)cc4O)cc3)cc2)c(O)c1 ZINC000012403139 561710565 /nfs/dbraw/zinc/71/05/65/561710565.db2.gz QATLRMBGCWVYQD-UHFFFAOYSA-N 0 2 612.638 3.940 1 0 KHAFLN O=C([O-])C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c([nH+]2)NCCC3)C1=O)c1ccc2ccsc2c1 ZINC000013436103 561711852 /nfs/dbraw/zinc/71/18/52/561711852.db2.gz UVRKETLYFWGQPV-UGKGYDQZSA-N 0 2 506.628 3.768 1 0 KHAFLN O=C([O-])C[C@H](NC(=O)Cn1c(=O)c(NCc2ccc3c([nH+]2)NCCC3)ccc1C1CC1)c1cccc(F)c1 ZINC000013489944 561715998 /nfs/dbraw/zinc/71/59/98/561715998.db2.gz GSUDEEPNSDSFMO-QHCPKHFHSA-N 0 2 519.577 3.562 1 0 KHAFLN CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1-c1ccccc1 ZINC000013558429 561719308 /nfs/dbraw/zinc/71/93/08/561719308.db2.gz BQQPPZPTUOXADD-UHFFFAOYSA-N 0 2 518.060 3.771 1 0 KHAFLN O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4[C@@H]5CC[C@H]4CC4(CCCO4)C5)c3)c(Cl)c2)c(=O)[nH]1 ZINC000014140251 581098089 /nfs/dbraw/zinc/09/80/89/581098089.db2.gz JHJHCOACTCIKNP-NECONGCYSA-N 0 2 595.461 3.590 1 0 KHAFLN Cc1cc(COc2ccc(C(=O)N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3c3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1 ZINC000014190781 561737426 /nfs/dbraw/zinc/73/74/26/561737426.db2.gz SBINJYYFUVHVNU-UPVQGACJSA-N 0 2 544.612 3.667 1 0 KHAFLN O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NC(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1 ZINC000014944154 561742365 /nfs/dbraw/zinc/74/23/65/561742365.db2.gz ILEACBRDEQKZPX-IIBYNOLFSA-N 0 2 588.491 3.749 1 0 KHAFLN CC(C)OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000014944193 561742339 /nfs/dbraw/zinc/74/23/39/561742339.db2.gz XDTAJQIDTGQFQG-HYBUGGRVSA-N 0 2 563.559 3.813 1 0 KHAFLN COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]C[C@@H]2CSc2ccc3c(c2)N(CC(=O)[O-])C(=O)CO3)cc1 ZINC000014966584 561749987 /nfs/dbraw/zinc/74/99/87/561749987.db2.gz IJDCSVYTXFLAHR-XMMPIXPASA-N 0 2 621.712 3.588 1 0 KHAFLN CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1 ZINC000016052449 561753853 /nfs/dbraw/zinc/75/38/53/561753853.db2.gz KSHUKVXBNWNYNR-REUBFRLUSA-N 0 2 588.796 3.726 1 0 in-vitro KHAFLN O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1S(=O)(=O)NCCc1c[nH]c[nH+]1 ZINC000026173981 561770567 /nfs/dbraw/zinc/77/05/67/561770567.db2.gz NTTUZHFAEABGCF-UHFFFAOYSA-N 0 2 610.904 3.679 1 0 KHAFLN O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1S(=O)(=O)NCCc1c[nH+]c[nH]1 ZINC000026173981 561770566 /nfs/dbraw/zinc/77/05/66/561770566.db2.gz NTTUZHFAEABGCF-UHFFFAOYSA-N 0 2 610.904 3.679 1 0 KHAFLN CC(C)(C)C(=O)OCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000026189209 561773165 /nfs/dbraw/zinc/77/31/65/561773165.db2.gz IZFHIESPAZLVPS-PXDATVDWSA-N 0 2 635.622 3.952 1 0 KHAFLN CCCc1nc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026289749 561780304 /nfs/dbraw/zinc/78/03/04/561780304.db2.gz IJRCAHZGYYDUON-UHFFFAOYSA-N 0 2 577.649 3.787 1 0 KHAFLN CCCc1[nH+]c(CN2CCN(c3ncccn3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026295361 561781279 /nfs/dbraw/zinc/78/12/79/561781279.db2.gz AXWUCCRVXUGJIS-UHFFFAOYSA-N 0 2 564.654 3.541 1 0 KHAFLN CCc1[nH+]c(CN2CCN(c3ccccn3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026296600 561781602 /nfs/dbraw/zinc/78/16/02/561781602.db2.gz RVXJRHYYTDDLLK-UHFFFAOYSA-N 0 2 549.639 3.756 1 0 KHAFLN CC(C)C[C@@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Br)[nH]c2ccccc21)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000026386472 561784582 /nfs/dbraw/zinc/78/45/82/561784582.db2.gz OTCGCTBMZPFCLT-QWIXEWJCSA-N 0 2 672.625 3.880 1 0 KHAFLN CC(C)C[C@@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Br)[nH]c2ccccc21)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000026386472 561784581 /nfs/dbraw/zinc/78/45/81/561784581.db2.gz OTCGCTBMZPFCLT-QWIXEWJCSA-N 0 2 672.625 3.880 1 0 KHAFLN CC(C)C[C@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Br)[nH]c2ccccc21)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000026386476 561784566 /nfs/dbraw/zinc/78/45/66/561784566.db2.gz OTCGCTBMZPFCLT-XITLMBMTSA-N 0 2 672.625 3.880 1 0 KHAFLN CC(C)C[C@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Br)[nH]c2ccccc21)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000026386476 561784564 /nfs/dbraw/zinc/78/45/64/561784564.db2.gz OTCGCTBMZPFCLT-XITLMBMTSA-N 0 2 672.625 3.880 1 0 KHAFLN CC(C)C[C@@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Br)[nH]c2ccccc21)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000026386481 561784514 /nfs/dbraw/zinc/78/45/14/561784514.db2.gz OTCGCTBMZPFCLT-BPHHYWDRSA-N 0 2 672.625 3.880 1 0 KHAFLN CC(C)C[C@@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Br)[nH]c2ccccc21)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000026386481 561784512 /nfs/dbraw/zinc/78/45/12/561784512.db2.gz OTCGCTBMZPFCLT-BPHHYWDRSA-N 0 2 672.625 3.880 1 0 KHAFLN CC(C)C[C@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Br)[nH]c2ccccc21)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000026386486 561784604 /nfs/dbraw/zinc/78/46/04/561784604.db2.gz OTCGCTBMZPFCLT-LRMUXRFUSA-N 0 2 672.625 3.880 1 0 KHAFLN CC(C)C[C@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Br)[nH]c2ccccc21)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000026386486 561784603 /nfs/dbraw/zinc/78/46/03/561784603.db2.gz OTCGCTBMZPFCLT-LRMUXRFUSA-N 0 2 672.625 3.880 1 0 KHAFLN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000026471074 561790563 /nfs/dbraw/zinc/79/05/63/561790563.db2.gz GRYDZKJJVDOFHM-CFLWJFKQSA-N 0 2 629.512 3.788 1 0 KHAFLN COC(=O)CCCCCCCOc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1 ZINC000026575912 561799509 /nfs/dbraw/zinc/79/95/09/561799509.db2.gz ORNCXDAKPHTFIR-AQPNWFMJSA-N 0 2 587.698 3.927 1 0 KHAFLN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(/C=C/c5ccccc5)no4)CC3)c(F)c2)C(=O)O1 ZINC000026580262 561805813 /nfs/dbraw/zinc/80/58/13/561805813.db2.gz BTAAFQVESJYBDU-NJFIGMEYSA-N 0 2 519.577 3.768 1 0 KHAFLN O=C(N[C@@H]1CCC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NC(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1 ZINC000026642407 561806699 /nfs/dbraw/zinc/80/66/99/561806699.db2.gz ILEACBRDEQKZPX-IERDGZPVSA-N 0 2 588.491 3.749 1 0 KHAFLN O=C(N[C@H]1CCC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NC(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1 ZINC000026642414 561806853 /nfs/dbraw/zinc/80/68/53/561806853.db2.gz ILEACBRDEQKZPX-KKSFZXQISA-N 0 2 588.491 3.749 1 0 KHAFLN O=C(N[C@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NC(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1 ZINC000026642422 561806793 /nfs/dbraw/zinc/80/67/93/561806793.db2.gz ILEACBRDEQKZPX-HRAATJIYSA-N 0 2 588.491 3.749 1 0 KHAFLN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC ZINC000026668675 561811792 /nfs/dbraw/zinc/81/17/92/561811792.db2.gz PEPRUAAKVJPBTQ-KYJUHHDHSA-N 0 2 596.636 3.793 1 0 KHAFLN CCOC(=O)c1sc(Nc2nc3ncn(CC)c3c(NCc3ccc(S(C)(=O)=O)cc3)n2)nc1C ZINC000026745205 561818669 /nfs/dbraw/zinc/81/86/69/561818669.db2.gz BKICPQNUUUABHX-UHFFFAOYSA-N 0 2 515.621 3.547 1 0 KHAFLN CCOC(=O)c1sc(Nc2nc3ncn(CC)c3c(NCc3ccc(OC)c(OC)c3)n2)nc1OC ZINC000026745400 561818800 /nfs/dbraw/zinc/81/88/00/561818800.db2.gz UIVOBRCKHLHLLQ-UHFFFAOYSA-N 0 2 513.580 3.861 1 0 KHAFLN CCOC(=O)C1=C(COCCNC(=O)c2ccccc2C(=O)[O-])NC(C)=C(C(=O)OC)[C@@H]1c1cccc(-n2cc[nH+]c2)c1 ZINC000026816788 561820416 /nfs/dbraw/zinc/82/04/16/561820416.db2.gz XEZKDTDJIRNXCI-DJDJECJDSA-N 0 2 588.617 3.808 1 0 KHAFLN CCOC(=O)C1=C(COCCNC(=O)c2ccccc2C(=O)[O-])NC(C)=C(C(=O)OC)[C@H]1c1cccc(-n2cc[nH+]c2)c1 ZINC000026816793 561820348 /nfs/dbraw/zinc/82/03/48/561820348.db2.gz XEZKDTDJIRNXCI-JNWXKXLUSA-N 0 2 588.617 3.808 1 0 KHAFLN C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C(=O)N1C[C@@H]2C[C@H]1C[N@H+]2CCCOc1ccc(C(=O)C2CC2)cc1 ZINC000026828206 561822412 /nfs/dbraw/zinc/82/24/12/561822412.db2.gz SCRVXZMJVSWCQE-YYWHXJBOSA-N 0 2 515.607 3.637 1 0 KHAFLN C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C(=O)N1C[C@@H]2C[C@H]1C[N@@H+]2CCCOc1ccc(C(=O)C2CC2)cc1 ZINC000026828206 561822410 /nfs/dbraw/zinc/82/24/10/561822410.db2.gz SCRVXZMJVSWCQE-YYWHXJBOSA-N 0 2 515.607 3.637 1 0 KHAFLN COc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2OC(F)F)CC1 ZINC000026828226 561822327 /nfs/dbraw/zinc/82/23/27/561822327.db2.gz DMYNKSPBDUIEEZ-UHFFFAOYSA-N 0 2 509.456 3.745 1 0 KHAFLN C[C@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C(=O)N1C[C@@H]2C[C@H]1C[N@H+]2CCCOc1ccc(C(=O)C2CC2)cc1 ZINC000026834000 561823741 /nfs/dbraw/zinc/82/37/41/561823741.db2.gz SCRVXZMJVSWCQE-QMMLZNLJSA-N 0 2 515.607 3.637 1 0 KHAFLN C[C@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C(=O)N1C[C@@H]2C[C@H]1C[N@@H+]2CCCOc1ccc(C(=O)C2CC2)cc1 ZINC000026834000 561823739 /nfs/dbraw/zinc/82/37/39/561823739.db2.gz SCRVXZMJVSWCQE-QMMLZNLJSA-N 0 2 515.607 3.637 1 0 KHAFLN Cc1cc(N)cc(C)c1S(O)=CC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@H]12 ZINC000027187875 561842914 /nfs/dbraw/zinc/84/29/14/561842914.db2.gz QLAHSWUJYMSLIK-ADQKIRHOSA-N 0 2 649.810 3.571 1 0 KHAFLN Cc1cc(N)cc(C)c1S(O)=CC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]12 ZINC000027187889 561842924 /nfs/dbraw/zinc/84/29/24/561842924.db2.gz QLAHSWUJYMSLIK-DWAOBTSJSA-N 0 2 649.810 3.571 1 0 KHAFLN O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)n4ccc5ccccc54)c3)c(Cl)c2)c(=O)[nH]1 ZINC000027214608 561847989 /nfs/dbraw/zinc/84/79/89/561847989.db2.gz HYRSLPMNIPZXSK-UHFFFAOYSA-N 0 2 545.360 3.917 1 0 KHAFLN O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)Nc4ccccc4)c3)c(Cl)c2)c(=O)[nH]1 ZINC000027300136 561848932 /nfs/dbraw/zinc/84/89/32/561848932.db2.gz WXZZOFUBDRCHGZ-UHFFFAOYSA-N 0 2 521.338 3.526 1 0 KHAFLN Cc1cc(-c2ccccc2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NO[C@@H](CCCCNc2cccc[nH+]2)C1)C(=O)[O-] ZINC000027312279 561850886 /nfs/dbraw/zinc/85/08/86/561850886.db2.gz VJKWDOHVIUYNBB-AHWVRZQESA-N 0 2 593.706 3.640 1 0 KHAFLN Cc1cc(-c2ccccc2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NO[C@H](CCCCNc2cccc[nH+]2)C1)C(=O)[O-] ZINC000027312284 561850914 /nfs/dbraw/zinc/85/09/14/561850914.db2.gz VJKWDOHVIUYNBB-RSXGOPAZSA-N 0 2 593.706 3.640 1 0 KHAFLN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)N(CCC(=O)[O-])CCc1c[nH]c[nH+]1)C2 ZINC000027314279 561851416 /nfs/dbraw/zinc/85/14/16/561851416.db2.gz FXKGSLOULRBCHE-YFCBNTRVSA-N 0 2 611.809 3.943 1 0 KHAFLN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)N(CCC(=O)[O-])CCc1c[nH+]c[nH]1)C2 ZINC000027314279 561851414 /nfs/dbraw/zinc/85/14/14/561851414.db2.gz FXKGSLOULRBCHE-YFCBNTRVSA-N 0 2 611.809 3.943 1 0 KHAFLN CC(=O)NC[C@H]1CN(c2ccc(OCCC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1 ZINC000027427787 561858743 /nfs/dbraw/zinc/85/87/43/561858743.db2.gz PKDXNCFNIRMWRK-NRFANRHFSA-N 0 2 625.629 3.855 1 0 KHAFLN CC(=O)NC[C@H]1CN(c2ccc(O[C@@H]3CCCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1 ZINC000027428121 561858790 /nfs/dbraw/zinc/85/87/90/561858790.db2.gz COUKMJSVWMYTHG-UXHICEINSA-N 0 2 611.602 3.607 1 0 KHAFLN CC(=O)NC[C@H]1CN(c2ccc(O[C@H]3CCCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1 ZINC000027428126 561858785 /nfs/dbraw/zinc/85/87/85/561858785.db2.gz COUKMJSVWMYTHG-PMACEKPBSA-N 0 2 611.602 3.607 1 0 KHAFLN CCOC(=O)COc1cc(-c2cc(=O)c3c(O)cc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3o2)ccc1OC ZINC000027548195 561867308 /nfs/dbraw/zinc/86/73/08/561867308.db2.gz CDMVWVQXBATSRJ-UHFFFAOYSA-N 0 2 602.640 3.839 1 0 KHAFLN COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1OCC(=O)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 ZINC000027549993 561867716 /nfs/dbraw/zinc/86/77/16/561867716.db2.gz KFTQKBJAGYIEPS-UHFFFAOYSA-N 0 2 606.628 3.629 1 0 KHAFLN COc1ccc(-c2cc(O)c3c(=O)cc(O)cc-3o2)cc1OCC(=O)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 ZINC000027549993 561867715 /nfs/dbraw/zinc/86/77/15/561867715.db2.gz KFTQKBJAGYIEPS-UHFFFAOYSA-N 0 2 606.628 3.629 1 0 KHAFLN COc1ccc(-c2cc(=O)c3c(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5OC)CC4)cc(O)cc3o2)cc1O ZINC000027550756 561867926 /nfs/dbraw/zinc/86/79/26/561867926.db2.gz BLNXMGUOZUWCOT-UHFFFAOYSA-N 0 2 606.628 3.629 1 0 KHAFLN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@@H](C)NC(=O)C(F)(F)F)CC2 ZINC000027561653 561870763 /nfs/dbraw/zinc/87/07/63/561870763.db2.gz BGUKTNNLDZYXPV-WBMJQRKESA-N 0 2 540.560 3.632 1 0 KHAFLN Cc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)Nc2ccc3c(cnn3CCCNc3cccc[nH+]3)c2)C(=O)[O-])c(C)c1 ZINC000027645739 561875827 /nfs/dbraw/zinc/87/58/27/561875827.db2.gz RWWBXXOTLIFZRW-QHCPKHFHSA-N 0 2 564.668 3.619 1 0 KHAFLN COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1CCN(c2ccccc2)CC1)C(=O)CC(=O)[O-] ZINC000027853796 561886320 /nfs/dbraw/zinc/88/63/20/561886320.db2.gz YVYUYBYHPPCPGT-HHHXNRCGSA-N 0 2 597.716 3.530 1 0 KHAFLN COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1CCN(c2ccccc2)CC1)C(=O)CC(=O)[O-] ZINC000027853805 561886350 /nfs/dbraw/zinc/88/63/50/561886350.db2.gz YVYUYBYHPPCPGT-MHZLTWQESA-N 0 2 597.716 3.530 1 0 KHAFLN CC[NH+]1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccccc3OC)cc2)C(=O)[O-])(S(=O)(=O)c2ccccc2)CC1 ZINC000027990478 561892945 /nfs/dbraw/zinc/89/29/45/561892945.db2.gz BTVJSYOGKAPTFJ-SANMLTNESA-N 0 2 550.677 3.803 1 0 KHAFLN CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[N@@H+](C)Cc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028013700 561896797 /nfs/dbraw/zinc/89/67/97/561896797.db2.gz BHACTEQXWFTYBU-NSOVKSMOSA-N 0 2 582.657 3.866 1 0 KHAFLN CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[N@H+](C)Cc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028013700 561896795 /nfs/dbraw/zinc/89/67/95/561896795.db2.gz BHACTEQXWFTYBU-NSOVKSMOSA-N 0 2 582.657 3.866 1 0 KHAFLN CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[N@@H+](C)Cc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028013705 561896778 /nfs/dbraw/zinc/89/67/78/561896778.db2.gz BHACTEQXWFTYBU-WUFINQPMSA-N 0 2 582.657 3.866 1 0 KHAFLN CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[N@H+](C)Cc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028013705 561896776 /nfs/dbraw/zinc/89/67/76/561896776.db2.gz BHACTEQXWFTYBU-WUFINQPMSA-N 0 2 582.657 3.866 1 0 KHAFLN C[NH2+]CC(=O)OCCOc1nc(C)nc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC ZINC000028105722 561902187 /nfs/dbraw/zinc/90/21/87/561902187.db2.gz VAYHZKZVSIYORZ-UHFFFAOYSA-N 0 2 558.657 3.826 1 0 KHAFLN CC(C)(c1nc(-c2ccccc2)c(C(=O)OCCO)s1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl ZINC000028117369 561903944 /nfs/dbraw/zinc/90/39/44/561903944.db2.gz GRWIRRRCKLSCAW-UHFFFAOYSA-N 0 2 547.420 3.826 1 0 KHAFLN COc1cccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3cc(C(=O)[O-])ccc3c(=O)n2N2CC[NH+](C)CC2)c1 ZINC000028390700 561922245 /nfs/dbraw/zinc/92/22/45/561922245.db2.gz LBKFTZWFUPSPQK-IBGZPJMESA-N 0 2 574.613 3.926 1 0 KHAFLN COc1cccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3cc(C(=O)[O-])ccc3c(=O)n2N2CC[NH+](C)CC2)c1 ZINC000028390705 561922255 /nfs/dbraw/zinc/92/22/55/561922255.db2.gz LBKFTZWFUPSPQK-LJQANCHMSA-N 0 2 574.613 3.926 1 0 KHAFLN C[C@H](Cc1c[nH]c2c1cccc2OCC(=O)[O-])[NH2+]C[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000028459962 561924903 /nfs/dbraw/zinc/92/49/03/561924903.db2.gz WATLMDUSELNTHD-IERDGZPVSA-N 0 2 529.640 3.748 1 0 KHAFLN CC(=O)c1ccc(N2CCN(C3(c4ccc(OCc5cc(C)nc6ccccc56)cc4)C(=O)NC(=O)NC3=O)CC2)cc1 ZINC000028473630 561927368 /nfs/dbraw/zinc/92/73/68/561927368.db2.gz JXUDAYOKNXBKHH-UHFFFAOYSA-N 0 2 577.641 3.708 1 0 KHAFLN O=C(c1cccc(I)c1)N1CCN(C2(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)NC(=O)NC2=O)CC1 ZINC000028476419 561928283 /nfs/dbraw/zinc/92/82/83/561928283.db2.gz WHDVUUKXFNOVHH-UHFFFAOYSA-N 0 2 689.304 3.865 1 0 KHAFLN O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1 ZINC000028477832 561928722 /nfs/dbraw/zinc/92/87/22/561928722.db2.gz FFOFJMKSEMVOQQ-UHFFFAOYSA-N 0 2 553.388 3.764 1 0 KHAFLN CCc1cc(Nc2cc(=O)n(CCCC[N@H+]3CCN(c4c(F)cc5c(=O)c(C(=O)[O-])cn(C6CC6)c5c4F)C[C@@H]3CO)c(=O)[nH]2)ccc1C ZINC000028568938 561937697 /nfs/dbraw/zinc/93/76/97/561937697.db2.gz XHSSTBPTQHSWCP-XMMPIXPASA-N 0 2 678.737 3.741 1 0 KHAFLN CCc1cc(Nc2cc(=O)n(CCCC[N@@H+]3CCN(c4c(F)cc5c(=O)c(C(=O)[O-])cn(C6CC6)c5c4F)C[C@@H]3CO)c(=O)[nH]2)ccc1C ZINC000028568938 561937695 /nfs/dbraw/zinc/93/76/95/561937695.db2.gz XHSSTBPTQHSWCP-XMMPIXPASA-N 0 2 678.737 3.741 1 0 KHAFLN CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(Cc2ccc(Cn3c(=O)ccn(CC(=O)[O-])c3=O)cc2)c1=O ZINC000028570137 561938596 /nfs/dbraw/zinc/93/85/96/561938596.db2.gz XZWUGEQEKWHIDI-UHFFFAOYSA-N 0 2 606.683 3.752 1 0 KHAFLN CCCCn1c2[nH]c(Cc3ccc(NS(=O)(=O)c4c(C)nn(C)c4Cl)cc3)nc2c(=O)n(Cc2ccccc2F)c1=O ZINC000028708887 561950591 /nfs/dbraw/zinc/95/05/91/561950591.db2.gz MTTQDSZMHKSAMH-UHFFFAOYSA-N 0 2 614.103 3.961 1 0 KHAFLN C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)ccc2-c2nnn(C)n2)cc1F ZINC000028822405 561966934 /nfs/dbraw/zinc/96/69/34/561966934.db2.gz WSAPABRQSFXKRZ-LLVKDONJSA-N 0 2 510.879 3.725 1 0 KHAFLN C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F ZINC000028822443 561966986 /nfs/dbraw/zinc/96/69/86/561966986.db2.gz KMHUQARATPHJCL-SNVBAGLBSA-N 0 2 528.869 3.864 1 0 KHAFLN C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ncc(-c2cc(Cl)cc(Cl)c2-c2nnn(C)n2)cc1F ZINC000028822455 561966944 /nfs/dbraw/zinc/96/69/44/561966944.db2.gz MFWITJBJMCEICG-SECBINFHSA-N 0 2 546.312 3.773 1 0 KHAFLN C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc2F)cc1 ZINC000028898414 561979531 /nfs/dbraw/zinc/97/95/31/561979531.db2.gz DKEWQHMCEHMKEU-AWEZNQCLSA-N 0 2 551.561 3.992 1 0 KHAFLN C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(N)cc2S(=O)(=O)c2ccccc2F)cc1 ZINC000028898543 561979490 /nfs/dbraw/zinc/97/94/90/561979490.db2.gz PMIRIEIFLULQEW-ZDUSSCGKSA-N 0 2 566.576 3.574 1 0 KHAFLN C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccn2)cc1 ZINC000028898674 561979555 /nfs/dbraw/zinc/97/95/55/561979555.db2.gz DAUPFGNJNALKJX-ZDUSSCGKSA-N 0 2 569.004 3.901 1 0 KHAFLN C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)NC(C)(C)C)cc1 ZINC000028898890 561979631 /nfs/dbraw/zinc/97/96/31/561979631.db2.gz DFNXDXLOUCEKHQ-LBPRGKRZSA-N 0 2 563.041 3.750 1 0 KHAFLN C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)N2CCCCC2)cc1 ZINC000028898895 561979670 /nfs/dbraw/zinc/97/96/70/561979670.db2.gz NQIISEUTDQNSEQ-AWEZNQCLSA-N 0 2 575.052 3.848 1 0 KHAFLN O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)nc2)C(=O)N1 ZINC000028960799 561984134 /nfs/dbraw/zinc/98/41/34/561984134.db2.gz MYWFODDQTUULHX-UHFFFAOYSA-N 0 2 502.918 3.776 1 0 KHAFLN CC(C)c1c(S(=O)(=O)N2CC[NH+](C)CC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000029037723 561988712 /nfs/dbraw/zinc/98/87/12/561988712.db2.gz NQPKWFHCRRXCBX-CLJLJLNGSA-N 0 2 601.741 3.997 1 0 KHAFLN O=C(Cn1cc(Nc2nncc3cc(OCCC[N@@H+]4CCC[C@@H]4COP(=O)([O-])O)ccc32)cn1)Nc1cccc(F)c1F ZINC000029041230 561991095 /nfs/dbraw/zinc/99/10/95/561991095.db2.gz MSOXUNRESBTCBO-HXUWFJFHSA-N 0 2 617.550 3.829 1 0 KHAFLN O=C(Cn1cc(Nc2nncc3cc(OCCC[N@H+]4CCC[C@@H]4COP(=O)([O-])O)ccc32)cn1)Nc1cccc(F)c1F ZINC000029041230 561991094 /nfs/dbraw/zinc/99/10/94/561991094.db2.gz MSOXUNRESBTCBO-HXUWFJFHSA-N 0 2 617.550 3.829 1 0 KHAFLN O=C(Cn1cc(Nc2nncc3cc(OCCC[NH+]4CCC[C@@H]4CO[P@@](=O)([O-])O)ccc32)cn1)Nc1cccc(F)c1F ZINC000029041230 561991093 /nfs/dbraw/zinc/99/10/93/561991093.db2.gz MSOXUNRESBTCBO-HXUWFJFHSA-N 0 2 617.550 3.829 1 0 KHAFLN O=C(Cn1cc(Nc2nncc3cc(OCCC[NH+]4CCC[C@@H]4CO[P@](=O)([O-])O)ccc32)cn1)Nc1cccc(F)c1F ZINC000029041230 561991092 /nfs/dbraw/zinc/99/10/92/561991092.db2.gz MSOXUNRESBTCBO-HXUWFJFHSA-N 0 2 617.550 3.829 1 0 KHAFLN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@H](CCC(=O)[O-])Cc2ccccc2)cs1)C(C)C ZINC000029043227 561991948 /nfs/dbraw/zinc/99/19/48/561991948.db2.gz WZSAMCKWYHLLBC-IEHJGRHCSA-N 0 2 641.835 3.688 1 0 KHAFLN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@H](CCC(=O)[O-])Cc2ccccc2)cs1)C(C)C ZINC000029043227 561991946 /nfs/dbraw/zinc/99/19/46/561991946.db2.gz WZSAMCKWYHLLBC-IEHJGRHCSA-N 0 2 641.835 3.688 1 0 KHAFLN CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[N@H+]1C)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@H](CCC(=O)[O-])Cc2ccccc2)cs1)C(C)C ZINC000029043317 561991939 /nfs/dbraw/zinc/99/19/39/561991939.db2.gz WZSAMCKWYHLLBC-KQBGDMPRSA-N 0 2 641.835 3.688 1 0 KHAFLN CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[N@@H+]1C)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@H](CCC(=O)[O-])Cc2ccccc2)cs1)C(C)C ZINC000029043317 561991937 /nfs/dbraw/zinc/99/19/37/561991937.db2.gz WZSAMCKWYHLLBC-KQBGDMPRSA-N 0 2 641.835 3.688 1 0 KHAFLN Cc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@H]4C)CC1 ZINC000029127191 561999662 /nfs/dbraw/zinc/99/96/62/561999662.db2.gz SENBRSVWKXCECH-CYBMUJFWSA-N 0 2 568.508 3.996 1 0 KHAFLN Cc1onc(-c2c(F)cccc2F)c1C(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1 ZINC000029127192 561999660 /nfs/dbraw/zinc/99/96/60/561999660.db2.gz SENBRSVWKXCECH-ZDUSSCGKSA-N 0 2 568.508 3.996 1 0 KHAFLN C[C@@H]1COc2c(N3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c32 ZINC000029127424 561999817 /nfs/dbraw/zinc/99/98/17/561999817.db2.gz RJAQXJBKKRQRDS-GFCCVEGCSA-N 0 2 512.925 3.930 1 0 KHAFLN C[C@H]1COc2c(N3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c32 ZINC000029127425 561999748 /nfs/dbraw/zinc/99/97/48/561999748.db2.gz RJAQXJBKKRQRDS-LBPRGKRZSA-N 0 2 512.925 3.930 1 0 KHAFLN O=c1c(N(CCN2CCSCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)cccn1O ZINC000029128767 562001159 /nfs/dbraw/zinc/00/11/59/562001159.db2.gz OMPYFSXSVDORIO-UHFFFAOYSA-N 0 2 522.048 3.775 1 0 KHAFLN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C[N@H+]1CCC=C(C(=O)[O-])C1 ZINC000029345778 562016248 /nfs/dbraw/zinc/01/62/48/562016248.db2.gz HRBOGKJLEWVAKG-KCHLEUMXSA-N 0 2 614.784 3.675 1 0 KHAFLN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C[N@@H+]1CCC=C(C(=O)[O-])C1 ZINC000029345778 562016247 /nfs/dbraw/zinc/01/62/47/562016247.db2.gz HRBOGKJLEWVAKG-KCHLEUMXSA-N 0 2 614.784 3.675 1 0 KHAFLN Cc1cn(C[C@@H](CC(=O)[O-])NC(=O)OCc2ccccc2)c(=O)nc1N1CCC(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000029411478 562021854 /nfs/dbraw/zinc/02/18/54/562021854.db2.gz MJBZEEZQVDWJCY-JOCHJYFZSA-N 0 2 544.612 3.582 1 0 KHAFLN CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000029464595 562023827 /nfs/dbraw/zinc/02/38/27/562023827.db2.gz AUNYAGQZDOFZMA-OXCFDMGDSA-N 0 2 609.830 3.657 1 0 KHAFLN CCCCc1c(O)n(Cc2ccc(F)cc2)c2nc3c(c(=O)n(CCCC)c(=O)n3CCCC)n2c1=O ZINC000034090864 562038233 /nfs/dbraw/zinc/03/82/33/562038233.db2.gz UTARWKMBJWDEDT-UHFFFAOYSA-N 0 2 511.598 3.808 1 0 KHAFLN CCOCCC1(Oc2ccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802376 562041897 /nfs/dbraw/zinc/04/18/97/562041897.db2.gz DGZLJIUYIIKNRM-UHFFFAOYSA-N 0 2 504.499 3.877 1 0 KHAFLN CCOCCC1(Oc2ccc(Oc3ccc(C(=O)Nc4cccnc4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802380 562041841 /nfs/dbraw/zinc/04/18/41/562041841.db2.gz ABCSNHDQYHOLOO-UHFFFAOYSA-N 0 2 504.499 3.877 1 0 KHAFLN CCOCCC1(Oc2ccc(Oc3ccc(C(=O)NCc4ccccn4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802384 562041855 /nfs/dbraw/zinc/04/18/55/562041855.db2.gz UZAMKIKZKYPSEU-UHFFFAOYSA-N 0 2 518.526 3.554 1 0 KHAFLN CCOCCC1(Oc2ccc(Oc3ccc(C(=O)NCc4cccnc4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802387 562041918 /nfs/dbraw/zinc/04/19/18/562041918.db2.gz DGAMJHDFRZBGST-UHFFFAOYSA-N 0 2 518.526 3.554 1 0 KHAFLN C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cccc(Cl)c2-c2nnn(C)n2)cc1F ZINC000035090697 562044743 /nfs/dbraw/zinc/04/47/43/562044743.db2.gz HNMKRLNZRZAQQZ-LLVKDONJSA-N 0 2 510.879 3.725 1 0 KHAFLN COc1ccc([C@@H](CC(=O)CCC(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c2c[nH]c3ccc(OC)cc32)cc1 ZINC000040866103 562081416 /nfs/dbraw/zinc/08/14/16/562081416.db2.gz PYZYHICKUZAODG-GJZUVCINSA-N 0 2 518.570 3.592 1 0 KHAFLN COc1ccc([C@@H](CC(=O)CCC(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c2c[nH]c3ccc(OC)cc32)cc1 ZINC000040866103 562081414 /nfs/dbraw/zinc/08/14/14/562081414.db2.gz PYZYHICKUZAODG-GJZUVCINSA-N 0 2 518.570 3.592 1 0 KHAFLN COc1ccc([C@H](CC(=O)CCC(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c2c[nH]c3ccc(OC)cc32)cc1 ZINC000040866105 562081465 /nfs/dbraw/zinc/08/14/65/562081465.db2.gz PYZYHICKUZAODG-NVQXNPDNSA-N 0 2 518.570 3.592 1 0 KHAFLN COc1ccc([C@H](CC(=O)CCC(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c2c[nH]c3ccc(OC)cc32)cc1 ZINC000040866105 562081464 /nfs/dbraw/zinc/08/14/64/562081464.db2.gz PYZYHICKUZAODG-NVQXNPDNSA-N 0 2 518.570 3.592 1 0 KHAFLN C/C=C(\C)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@@]1(O)[C@@H]2O ZINC000042835660 291798739 /nfs/dbraw/zinc/79/87/39/291798739.db2.gz VRXIZYQZACJUDE-AOHDHECJSA-N 0 2 628.722 3.993 1 0 biogenic,in-vitro KHAFLN O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000043021692 562644932 /nfs/dbraw/zinc/64/49/32/562644932.db2.gz IAGRSHQIDZCISG-UHFFFAOYSA-N 0 2 521.667 3.847 1 0 KHAFLN CCOC(=O)c1c(CNc2ccccc2)c(Br)sc1NC(=O)C[C@H]1SC(=N)NC1=O ZINC000043133562 562646327 /nfs/dbraw/zinc/64/63/27/562646327.db2.gz NQTONTWHWWMXMI-GFCCVEGCSA-N 0 2 511.423 3.794 1 0 KHAFLN CCOC(=O)c1c(CNc2ccccc2)c(Br)sc1NC(=O)CC1SC(=N)NC1=O ZINC000043133562 562646326 /nfs/dbraw/zinc/64/63/26/562646326.db2.gz NQTONTWHWWMXMI-GFCCVEGCSA-N 0 2 511.423 3.794 1 0 KHAFLN CCOC(=O)c1c(CNc2ccccc2)c(Br)sc1NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000043133564 562646322 /nfs/dbraw/zinc/64/63/22/562646322.db2.gz NQTONTWHWWMXMI-LBPRGKRZSA-N 0 2 511.423 3.794 1 0 KHAFLN CCOC(=O)c1c(CNc2ccccc2)c(Br)sc1NC(=O)CC1SC(=N)NC1=O ZINC000043133564 562646321 /nfs/dbraw/zinc/64/63/21/562646321.db2.gz NQTONTWHWWMXMI-LBPRGKRZSA-N 0 2 511.423 3.794 1 0 KHAFLN COc1ccc(Cl)cc1C(=O)NCCc1ccc(OC)c(S(=O)(=O)NC(=S)NC2CCCCC2)c1 ZINC000043322565 562647678 /nfs/dbraw/zinc/64/76/78/562647678.db2.gz YXVLKQFJWHXYAU-UHFFFAOYSA-N 0 2 540.107 3.815 1 0 KHAFLN O=C(Cc1cc(Nc2ncnc3cc(OCCC[N@@H+]4CCC[C@@H]4COP(=O)([O-])O)ccc32)n[nH]1)Nc1cccc(F)c1F ZINC000044157005 562652507 /nfs/dbraw/zinc/65/25/07/562652507.db2.gz GXSXPSBYPTZSOR-GOSISDBHSA-N 0 2 617.550 3.899 1 0 KHAFLN O=C(Cc1cc(Nc2ncnc3cc(OCCC[N@H+]4CCC[C@@H]4COP(=O)([O-])O)ccc32)n[nH]1)Nc1cccc(F)c1F ZINC000044157005 562652506 /nfs/dbraw/zinc/65/25/06/562652506.db2.gz GXSXPSBYPTZSOR-GOSISDBHSA-N 0 2 617.550 3.899 1 0 KHAFLN O=C(Cc1cc(Nc2ncnc3cc(OCCC[NH+]4CCC[C@@H]4CO[P@@](=O)([O-])O)ccc32)n[nH]1)Nc1cccc(F)c1F ZINC000044157005 562652505 /nfs/dbraw/zinc/65/25/05/562652505.db2.gz GXSXPSBYPTZSOR-GOSISDBHSA-N 0 2 617.550 3.899 1 0 KHAFLN O=C(Cc1cc(Nc2ncnc3cc(OCCC[NH+]4CCC[C@@H]4CO[P@](=O)([O-])O)ccc32)n[nH]1)Nc1cccc(F)c1F ZINC000044157005 562652504 /nfs/dbraw/zinc/65/25/04/562652504.db2.gz GXSXPSBYPTZSOR-GOSISDBHSA-N 0 2 617.550 3.899 1 0 KHAFLN CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CC[NH+](CC(=O)[O-])CC4)cc3)ncc2c1=O ZINC000044351635 562654779 /nfs/dbraw/zinc/65/47/79/562654779.db2.gz DZGGGZSDTNTLQN-UHFFFAOYSA-N 0 2 568.634 3.568 1 0 KHAFLN C/C(=C\[C@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@]3(O)CC[C@@]21CO3 ZINC000044388116 562656268 /nfs/dbraw/zinc/65/62/68/562656268.db2.gz CYPWUGDZIQZKDA-JPQVKDAASA-N 0 2 506.724 3.780 1 0 KHAFLN C/C(=C\[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@]3(O)CC[C@@]21CO3 ZINC000044388119 562656267 /nfs/dbraw/zinc/65/62/67/562656267.db2.gz CYPWUGDZIQZKDA-ZXYPWFCASA-N 0 2 506.724 3.780 1 0 KHAFLN C/C(=C\[C@H](O)[C@@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@]3(O)CC[C@@]21CO3 ZINC000044388122 562656280 /nfs/dbraw/zinc/65/62/80/562656280.db2.gz CYPWUGDZIQZKDA-OBMVDCASSA-N 0 2 506.724 3.780 1 0 KHAFLN C/C(=C\[C@@H](O)[C@@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@]3(O)CC[C@@]21CO3 ZINC000044388125 562656263 /nfs/dbraw/zinc/65/62/63/562656263.db2.gz CYPWUGDZIQZKDA-MWFOSOJSSA-N 0 2 506.724 3.780 1 0 KHAFLN COc1c(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000044417135 562657069 /nfs/dbraw/zinc/65/70/69/562657069.db2.gz WRHSMSIVBMFVIQ-GFCCVEGCSA-N 0 2 570.559 3.917 1 0 KHAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)COc4ccc(C(C)(C)C)cc4)CC3)cc21 ZINC000045257055 562659950 /nfs/dbraw/zinc/65/99/50/562659950.db2.gz IAOBKBQSIOMNSA-UHFFFAOYSA-N 0 2 509.578 3.884 1 0 KHAFLN CCOC(=O)c1nc(-c2cc(Cl)nc(Cl)c2)[nH]c1NC(=S)NCc1ccc(NS(C)(=O)=O)cc1 ZINC000048308851 562663133 /nfs/dbraw/zinc/66/31/33/562663133.db2.gz GFQNNYHJPIMRDB-UHFFFAOYSA-N 0 2 543.458 3.813 1 0 KHAFLN COC(=O)c1cc(NC(=O)[C@@](C)([NH3+])CO[P@](=O)([O-])O)ccc1OCCc1ccc(-c2ccccc2)cc1 ZINC000049068868 562664048 /nfs/dbraw/zinc/66/40/48/562664048.db2.gz GUDHOVSDMARPGH-SANMLTNESA-N 0 2 528.498 3.527 1 0 KHAFLN COC(=O)c1cc(NC(=O)[C@@](C)([NH3+])CO[P@@](=O)([O-])O)ccc1OCCc1ccc(-c2ccccc2)cc1 ZINC000049068868 562664047 /nfs/dbraw/zinc/66/40/47/562664047.db2.gz GUDHOVSDMARPGH-SANMLTNESA-N 0 2 528.498 3.527 1 0 KHAFLN Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])ccc1OCCCCNc1cccc[nH+]1 ZINC000049679349 562668821 /nfs/dbraw/zinc/66/88/21/562668821.db2.gz AEFPUSNNPXBSKD-NRFANRHFSA-N 0 2 552.575 3.928 1 0 KHAFLN Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)[O-])ccc1OCCCNc1cccc[nH+]1 ZINC000049694449 562669373 /nfs/dbraw/zinc/66/93/73/562669373.db2.gz ZKGCNKVDPWEGNL-FQEVSTJZSA-N 0 2 538.548 3.538 1 0 KHAFLN CCN(CC)C(=O)COc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000049694900 562669926 /nfs/dbraw/zinc/66/99/26/562669926.db2.gz SHRRKEWFMRTIMY-SETSBSEESA-N 0 2 593.585 3.706 1 0 KHAFLN CCN(CC)C(=O)COc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000049694901 562669901 /nfs/dbraw/zinc/66/99/01/562669901.db2.gz SHRRKEWFMRTIMY-QCDSWUKFSA-N 0 2 593.585 3.706 1 0 KHAFLN CCN(CC)C(=O)COc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000049694902 562669931 /nfs/dbraw/zinc/66/99/31/562669931.db2.gz SHRRKEWFMRTIMY-FYBSXPHGSA-N 0 2 593.585 3.706 1 0 KHAFLN CCN(CC)C(=O)COc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000049694903 562669951 /nfs/dbraw/zinc/66/99/51/562669951.db2.gz SHRRKEWFMRTIMY-RNAHPLFWSA-N 0 2 593.585 3.706 1 0 KHAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)N6CCCC6)cc(=O)c-5c(O)c4O)ccc3O[C@H]2CO)ccc1OCC(=O)N1CCCC1 ZINC000049695413 562670576 /nfs/dbraw/zinc/67/05/76/562670576.db2.gz XQXXUJNIOAASJR-RYWJPUDZSA-N 0 2 702.713 3.756 1 0 KHAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)N6CCCC6)cc(=O)c-5c(O)c4O)ccc3O[C@H]2CO)ccc1OCC(=O)N1CCCC1 ZINC000049695414 562670542 /nfs/dbraw/zinc/67/05/42/562670542.db2.gz XQXXUJNIOAASJR-ARPOTICCSA-N 0 2 702.713 3.756 1 0 KHAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)N6CCCC6)cc(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)N1CCCC1 ZINC000049695415 562670532 /nfs/dbraw/zinc/67/05/32/562670532.db2.gz XQXXUJNIOAASJR-JRYPVQGPSA-N 0 2 702.713 3.756 1 0 KHAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)N6CCCC6)cc(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)N1CCCC1 ZINC000049695416 562670549 /nfs/dbraw/zinc/67/05/49/562670549.db2.gz XQXXUJNIOAASJR-GERKYKROSA-N 0 2 702.713 3.756 1 0 KHAFLN CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(OC3CC[NH+](COC)CC3)cc(-c3ccccc3)n2)CC1 ZINC000049708926 562671138 /nfs/dbraw/zinc/67/11/38/562671138.db2.gz UOEUXQCWXTYONF-NDEPHWFRSA-N 0 2 653.777 3.630 1 0 KHAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)COc4ccc(Cl)cc4Cl)CC3)cc21 ZINC000049711197 562671978 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CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C ZINC000095548336 562759299 /nfs/dbraw/zinc/75/92/99/562759299.db2.gz FZKDZYMJFJHGJQ-LYEXFJIESA-N 0 2 829.937 3.504 1 0 KHAFLN CC(=O)OC1=C2C(C)C(OC(=O)C(O)C(CC(C)C)NC(=O)OC(C)(C)C)CC(O)(C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C1=O)C2(C)C ZINC000095548336 562759298 /nfs/dbraw/zinc/75/92/98/562759298.db2.gz FZKDZYMJFJHGJQ-LYEXFJIESA-N 0 2 829.937 3.504 1 0 KHAFLN CC(=O)OC1C(C)CC2(O)C1C(OC(C)=O)C13COC(C)(C1C1C(CC1(C)OC(C)=O)C(OC(=O)c1ccccc1)C3=O)C2OC(=O)c1ccccc1 ZINC000095548816 562759520 /nfs/dbraw/zinc/75/95/20/562759520.db2.gz XUCRDWQKBZSMQZ-KWSBIESESA-N 0 2 732.779 3.634 1 0 KHAFLN CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)/C(=C/NCc1nc3ccccc3[nH]1)C(=O)N2 ZINC000095551611 562760360 /nfs/dbraw/zinc/76/03/60/562760360.db2.gz PVUCHSWECBELFH-ARSAHRFLSA-N 0 2 744.871 3.752 1 0 KHAFLN COc1cc(OC)nc(OCCOc2nc(-c3ncccn3)nc(NS(=O)(=O)CCc3ccccc3)c2Oc2ccccc2OC)n1 ZINC000095552846 562760813 /nfs/dbraw/zinc/76/08/13/562760813.db2.gz RUZZWMQTBLUKQJ-UHFFFAOYSA-N 0 2 661.697 3.984 1 0 KHAFLN COc1cnc(OCCOc2nc(-c3ncccn3)nc(NS(=O)(=O)CCc3ccccc3)c2Oc2ccccc2OC)nc1 ZINC000095554687 562761373 /nfs/dbraw/zinc/76/13/73/562761373.db2.gz DAZOXLCENQFWSQ-UHFFFAOYSA-N 0 2 631.671 3.975 1 0 KHAFLN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)O3)cc1 ZINC000095570445 562768243 /nfs/dbraw/zinc/76/82/43/562768243.db2.gz RKEPTFSZJCGXTC-FSGGQHMVSA-N 0 2 629.801 3.574 1 0 KHAFLN COc1cccc2c1c(NS(=O)(=O)c1cccc(Cl)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1 ZINC000095580742 562771949 /nfs/dbraw/zinc/77/19/49/562771949.db2.gz YCZOPYLLVPGEAR-UHFFFAOYSA-N 0 2 543.045 3.935 1 0 KHAFLN CCCS(=O)(=O)N1CCN([C@]2(CNC(=O)c3ccc(Cl)cc3Cl)CCc3ccccc32)CC1 ZINC000095583216 562772807 /nfs/dbraw/zinc/77/28/07/562772807.db2.gz BZCSNFJIUYIFJK-DEOSSOPVSA-N 0 2 510.487 3.922 1 0 KHAFLN CCCS(=O)(=O)N1CCN([C@@]2(CNC(=O)c3ccc(Cl)cc3Cl)CCc3ccccc32)CC1 ZINC000095583217 562772809 /nfs/dbraw/zinc/77/28/09/562772809.db2.gz BZCSNFJIUYIFJK-XMMPIXPASA-N 0 2 510.487 3.922 1 0 KHAFLN COc1cccc2c1c(NS(=O)(=O)c1ccc(C)c(F)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1 ZINC000095583224 562772870 /nfs/dbraw/zinc/77/28/70/562772870.db2.gz ZHUACRFGHOXTJG-UHFFFAOYSA-N 0 2 540.617 3.729 1 0 KHAFLN COC(=O)[C@H](Cc1ccc2c(c1)CO[P@](=O)([O-])O2)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095583632 562772959 /nfs/dbraw/zinc/77/29/59/562772959.db2.gz BMRQBZWNQNLJGH-NSOVKSMOSA-N 0 2 646.593 3.769 1 0 KHAFLN COC(=O)[C@H](Cc1ccc2c(c1)CO[P@](=O)([O-])O2)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095583632 562772958 /nfs/dbraw/zinc/77/29/58/562772958.db2.gz BMRQBZWNQNLJGH-NSOVKSMOSA-N 0 2 646.593 3.769 1 0 KHAFLN COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(I)c3C)CC2)ccc1Cl ZINC000095583755 562773020 /nfs/dbraw/zinc/77/30/20/562773020.db2.gz WXVCARJCVBSLBW-UHFFFAOYSA-N 0 2 542.727 3.826 1 0 KHAFLN CN(C)C(=O)Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F ZINC000095585619 562773678 /nfs/dbraw/zinc/77/36/78/562773678.db2.gz DTORJKXMYVUTCU-UHFFFAOYSA-N 0 2 519.555 3.966 1 0 KHAFLN O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cnc2c(-n3ccc(-c4cccc(C(F)(F)F)c4)n3)[nH]cnc1-2 ZINC000095593497 562776252 /nfs/dbraw/zinc/77/62/52/562776252.db2.gz WBFLLJAZQDIGOT-UHFFFAOYSA-N 0 2 573.535 3.997 1 0 KHAFLN O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1ncnc2-n1ccc(-c2cccc(C(F)(F)F)c2)n1 ZINC000095593497 562776251 /nfs/dbraw/zinc/77/62/51/562776251.db2.gz WBFLLJAZQDIGOT-UHFFFAOYSA-N 0 2 573.535 3.997 1 0 KHAFLN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O ZINC000095598907 562777649 /nfs/dbraw/zinc/77/76/49/562777649.db2.gz BTIXQBSQTKWDSU-YYULODDRSA-N 0 2 616.718 3.662 1 0 KHAFLN CN1C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]21 ZINC000095600630 562779102 /nfs/dbraw/zinc/77/91/02/562779102.db2.gz WCNQFBRPFNRKRV-WSHBGFIESA-N 0 2 593.677 3.681 1 0 KHAFLN COc1ccc(OCCN2CC[C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c2ccc3ncsc3c2)cc1OC ZINC000095602905 562780282 /nfs/dbraw/zinc/78/02/82/562780282.db2.gz TYHBYWWSKXMBHC-UTKZUKDTSA-N 0 2 531.656 3.537 1 0 in-vitro KHAFLN COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccc(Cl)cc4)O[C@@H](CO)[C@H]2O3)c1 ZINC000095603001 562780286 /nfs/dbraw/zinc/78/02/86/562780286.db2.gz XHFXJTPXFPIUNX-DZXBDMBVSA-N 0 2 573.067 3.850 1 0 KHAFLN C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc(NC(=O)Nc3ccccc3)cc2CC1=O ZINC000095603021 562780294 /nfs/dbraw/zinc/78/02/94/562780294.db2.gz CICPSEDQNPFERO-RLSLOFABSA-N 0 2 586.736 3.862 1 0 KHAFLN COc1ccc2c(c1)[nH]c1c2C2(CN(S(=O)(=O)c3ccccc3)C2)CN(C(=O)Nc2cccc(F)c2)[C@H]1CO ZINC000095603044 562780311 /nfs/dbraw/zinc/78/03/11/562780311.db2.gz BJMZGZXDVXHPFI-DEOSSOPVSA-N 0 2 550.612 3.839 1 0 KHAFLN Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)N[C@H](C)c4ccccc4)O[C@H]2CO3)no1 ZINC000095603801 562780728 /nfs/dbraw/zinc/78/07/28/562780728.db2.gz QPXCRYPJEFDDNY-LBEYQYMASA-N 0 2 532.597 3.883 1 0 KHAFLN COc1ccc(OCCN2C[C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC ZINC000095603888 562780777 /nfs/dbraw/zinc/78/07/77/562780777.db2.gz LIXIEDIWENPAEO-XLIONFOSSA-N 0 2 529.442 3.844 1 0 KHAFLN CC(=O)OC1=C2C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)SC(C)C)c3ccco3)C[C@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C ZINC000095608809 562783746 /nfs/dbraw/zinc/78/37/46/562783746.db2.gz SRIBKKFYGGFJMH-ZIFPLIRBSA-N 0 2 841.929 3.750 1 0 KHAFLN CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OCc4ccccc4)C21)C3(C)C ZINC000095611951 562785170 /nfs/dbraw/zinc/78/51/70/562785170.db2.gz GOYQHIFCHSNVCH-WRQGHVPGSA-N 0 2 793.907 3.619 1 0 KHAFLN C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)CC1=C3CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12 ZINC000095912251 291798741 /nfs/dbraw/zinc/79/87/41/291798741.db2.gz BEPQSACHIBDHIF-RHPXELCWSA-N 0 2 584.662 3.759 1 0 biogenic,in-vitro KHAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(CC1(C)COC1)c2=O ZINC000096169980 562790954 /nfs/dbraw/zinc/79/09/54/562790954.db2.gz XQMZPSMSXVEEFK-UHFFFAOYSA-N 0 2 530.606 3.882 1 0 KHAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCOCC2)c2ncnn21 ZINC000096178238 562792588 /nfs/dbraw/zinc/79/25/88/562792588.db2.gz PVXNIQGHSHMYMD-UHFFFAOYSA-N 0 2 512.570 3.796 1 0 KHAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n(C2CCOCC2)c2ncnn21 ZINC000096178242 562792574 /nfs/dbraw/zinc/79/25/74/562792574.db2.gz IXMYUKKUGGHRDZ-UHFFFAOYSA-N 0 2 530.560 3.935 1 0 KHAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@@H]2CCOC2)c2nc(C)nn21 ZINC000096178243 562792560 /nfs/dbraw/zinc/79/25/60/562792560.db2.gz LRJVLLMLQSJIKY-LJQANCHMSA-N 0 2 530.560 3.854 1 0 KHAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2CCOC2)c2nc(C)nn21 ZINC000096178244 562792586 /nfs/dbraw/zinc/79/25/86/562792586.db2.gz LRJVLLMLQSJIKY-IBGZPJMESA-N 0 2 530.560 3.854 1 0 KHAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@@H]2CCCOC2)c2ncnn21 ZINC000096178245 562792566 /nfs/dbraw/zinc/79/25/66/562792566.db2.gz DAHXYMJENTZYQE-LJQANCHMSA-N 0 2 530.560 3.935 1 0 KHAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2CCCOC2)c2ncnn21 ZINC000096178246 562792570 /nfs/dbraw/zinc/79/25/70/562792570.db2.gz DAHXYMJENTZYQE-IBGZPJMESA-N 0 2 530.560 3.935 1 0 KHAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@@H]2CCCOC2)c2ncnn21 ZINC000096178247 562792608 /nfs/dbraw/zinc/79/26/08/562792608.db2.gz MFOMFVVDJFZESG-HXUWFJFHSA-N 0 2 512.570 3.796 1 0 KHAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CCCOC2)c2ncnn21 ZINC000096178248 562792580 /nfs/dbraw/zinc/79/25/80/562792580.db2.gz MFOMFVVDJFZESG-FQEVSTJZSA-N 0 2 512.570 3.796 1 0 KHAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)OC[C@H](CO)O3)c2ncnn21 ZINC000096178326 562792672 /nfs/dbraw/zinc/79/26/72/562792672.db2.gz KRADASIOFJNCBU-HOEDSTDZSA-N 0 2 598.660 3.664 1 0 KHAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)OC[C@@H](CO)O3)c2ncnn21 ZINC000096178327 562792670 /nfs/dbraw/zinc/79/26/70/562792670.db2.gz KRADASIOFJNCBU-PKEVJJSFSA-N 0 2 598.660 3.664 1 0 KHAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(c2ccccn2)S(C)(=O)=O)c[nH+]1 ZINC000096273499 562794526 /nfs/dbraw/zinc/79/45/26/562794526.db2.gz KAUWYEHHOMTVRN-QFIPXVFZSA-N 0 2 597.698 3.518 1 0 KHAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(C2CCCC2)S(C)(=O)=O)c[nH+]1 ZINC000096273501 562794495 /nfs/dbraw/zinc/79/44/95/562794495.db2.gz UJURHSUDCZMQEN-QHCPKHFHSA-N 0 2 588.731 3.734 1 0 KHAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(CC)c2ncccn2)c[nH+]1 ZINC000096273507 562794531 /nfs/dbraw/zinc/79/45/31/562794531.db2.gz IHTYXBYCVOIZGN-QFIPXVFZSA-N 0 2 548.648 3.973 1 0 KHAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(c2cccnc2)S(C)(=O)=O)c[nH+]1 ZINC000096273515 562794563 /nfs/dbraw/zinc/79/45/63/562794563.db2.gz UJHIRAKOONSSEL-QHCPKHFHSA-N 0 2 597.698 3.518 1 0 KHAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(c2ccncc2)S(C)(=O)=O)c[nH+]1 ZINC000096273518 562794559 /nfs/dbraw/zinc/79/45/59/562794559.db2.gz WRBJBMNRRSCTTO-QHCPKHFHSA-N 0 2 597.698 3.518 1 0 KHAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(CC)C(=O)N(C)C)c[nH+]1 ZINC000096273521 562794577 /nfs/dbraw/zinc/79/45/77/562794577.db2.gz OIIKLCMZNWWHNO-NRFANRHFSA-N 0 2 541.653 3.533 1 0 KHAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)[O-])c(N(C)S(=O)(=O)c2ccc(C)cc2)c[nH+]1 ZINC000096907662 562799177 /nfs/dbraw/zinc/79/91/77/562799177.db2.gz OEJKOCIRUZGQCT-QHCPKHFHSA-N 0 2 584.699 3.625 1 0 KHAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)[O-])c(N(C)S(=O)(=O)c2ccc(Cl)cc2)c[nH+]1 ZINC000096907664 562799139 /nfs/dbraw/zinc/79/91/39/562799139.db2.gz ORRJHIQERVXEBS-QFIPXVFZSA-N 0 2 605.117 3.970 1 0 KHAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)[O-])c(N(CC)S(=O)(=O)c2ccc(F)cc2)c[nH+]1 ZINC000096907665 562799163 /nfs/dbraw/zinc/79/91/63/562799163.db2.gz VICSCRNXUHBNEX-QHCPKHFHSA-N 0 2 602.689 3.845 1 0 KHAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)[O-])c(N(CC)S(=O)(=O)c2ccc(F)c(F)c2)c[nH+]1 ZINC000096907667 562799172 /nfs/dbraw/zinc/79/91/72/562799172.db2.gz FRMNIWNTWUCAEW-QHCPKHFHSA-N 0 2 620.679 3.984 1 0 KHAFLN CCNC(=S)Nc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)c(F)c1 ZINC000096921850 562801553 /nfs/dbraw/zinc/80/15/53/562801553.db2.gz JDLVUDGWHAFKQH-UHFFFAOYSA-N 0 2 515.586 3.631 1 0 KHAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@@H](OCCO)CC2)c2ncnn21 ZINC000100638591 562807206 /nfs/dbraw/zinc/80/72/06/562807206.db2.gz IMWLJNKUDMXADB-YHBQERECSA-N 0 2 570.650 3.937 1 0 KHAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCCO)CC2)c2ncnn21 ZINC000100638592 562807210 /nfs/dbraw/zinc/80/72/10/562807210.db2.gz IMWLJNKUDMXADB-ZRZAMGCNSA-N 0 2 570.650 3.937 1 0 KHAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@](O)(COC)CC2)c2ncnn21 ZINC000100638702 562807196 /nfs/dbraw/zinc/80/71/96/562807196.db2.gz SIHWYLAFBFMLGG-OCUBCVOHSA-N 0 2 570.650 3.937 1 0 KHAFLN O=C([O-])c1cn(C2CC2)c2cc(N3CCN(/C=C/C[NH+]4CCN(c5ccccc5F)CC4)CC3)c(F)cc2c1=O ZINC000100814195 562808086 /nfs/dbraw/zinc/80/80/86/562808086.db2.gz ZXLXPYHNMVAKNR-YCRREMRBSA-N 0 2 549.622 3.771 1 0 KHAFLN COc1ccc(C(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(N)cc3F)CC2)cc1 ZINC000100831700 562808140 /nfs/dbraw/zinc/80/81/40/562808140.db2.gz SGEXKBUPUPMDHN-UHFFFAOYSA-N 0 2 548.546 3.563 1 0 KHAFLN COc1ccc2c(c1)[nH+]ccc2O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)[O-])C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1 ZINC000100995219 562808632 /nfs/dbraw/zinc/80/86/32/562808632.db2.gz NKBBQMKXBXDZTM-RHBYLHKYSA-N 0 2 622.719 3.965 1 0 KHAFLN O=c1c2ccccc2n(NCc2ccc(Br)cc2)c(O)c1C1=NS(=O)(=O)c2ccccc2N1 ZINC000101006112 562808674 /nfs/dbraw/zinc/80/86/74/562808674.db2.gz YUTJPPDTCJMNID-UHFFFAOYSA-N 0 2 525.384 3.774 1 0 KHAFLN O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1ccc(Br)cc1 ZINC000101006112 562808673 /nfs/dbraw/zinc/80/86/73/562808673.db2.gz YUTJPPDTCJMNID-UHFFFAOYSA-N 0 2 525.384 3.774 1 0 KHAFLN O=c1c2ccccc2n(NCc2ccccc2Br)c(O)c1C1=NS(=O)(=O)c2ccccc2N1 ZINC000101033568 562808760 /nfs/dbraw/zinc/80/87/60/562808760.db2.gz WHBPMBPVQNPBHA-UHFFFAOYSA-N 0 2 525.384 3.774 1 0 KHAFLN O=c1c2ccccc2n(NCc2cccc(Br)c2)c(O)c1C1=NS(=O)(=O)c2ccccc2N1 ZINC000101033575 562808733 /nfs/dbraw/zinc/80/87/33/562808733.db2.gz SPXNOEDBAIIWPU-UHFFFAOYSA-N 0 2 525.384 3.774 1 0 KHAFLN CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(I)ccc21 ZINC000101035080 562808829 /nfs/dbraw/zinc/80/88/29/562808829.db2.gz LPCUJXQYRGLQFI-UHFFFAOYSA-N 0 2 537.379 3.919 1 0 KHAFLN O=c1c(O)c(Nc2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4CCCCC4)c3)c(Cl)c2)c1=O ZINC000101616091 562811400 /nfs/dbraw/zinc/81/14/00/562811400.db2.gz ROXQHEATYKQYAJ-UHFFFAOYSA-N 0 2 513.355 3.711 1 0 KHAFLN COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Br)cc2)cc1OC ZINC000101639923 562811462 /nfs/dbraw/zinc/81/14/62/562811462.db2.gz PCIOIKIWRSRWBQ-UHFFFAOYSA-N 0 2 544.431 3.703 1 0 KHAFLN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2 ZINC000101655836 562811554 /nfs/dbraw/zinc/81/15/54/562811554.db2.gz SNCZSOMZWKLZNB-UHFFFAOYSA-N 0 2 559.572 3.603 1 0 in-vitro KHAFLN O=c1c2c(nc3[nH]nc([C@H](O)[C@H](O)[C@H](O)CO)n31)nc1c(c2-c2ccc(Cl)cc2)CCC/C1=C\c1ccc(Cl)cc1 ZINC000101665431 562811625 /nfs/dbraw/zinc/81/16/25/562811625.db2.gz OBYXHZIGYGOJJI-HGMFXZQVSA-N 0 2 594.455 3.564 1 0 KHAFLN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3ccc(F)cc3n(Cc3ccc(F)cc3)c1=O)N2 ZINC000101666270 562811647 /nfs/dbraw/zinc/81/16/47/562811647.db2.gz IGZPAMIECCWPIK-UHFFFAOYSA-N 0 2 559.572 3.603 1 0 KHAFLN CN(c1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2)S(C)(=O)=O ZINC000101670748 562811657 /nfs/dbraw/zinc/81/16/57/562811657.db2.gz HWPJMXCNAYWHFX-UHFFFAOYSA-N 0 2 573.599 3.627 1 0 KHAFLN Cc1ccc2c(c1)c(O)c(C1=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N1)c(=O)n2Cc1ccc(F)cc1 ZINC000101718642 562812048 /nfs/dbraw/zinc/81/20/48/562812048.db2.gz DNNRSPGHQMTJRO-UHFFFAOYSA-N 0 2 555.609 3.772 1 0 KHAFLN CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2 ZINC000101720930 562812034 /nfs/dbraw/zinc/81/20/34/562812034.db2.gz ILZLJDKPUFJGNA-UHFFFAOYSA-N 0 2 544.557 3.635 1 0 KHAFLN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(CC3CCCCC3)c1=O)N2 ZINC000101723233 562812022 /nfs/dbraw/zinc/81/20/22/562812022.db2.gz CYDKLPIBUVJYQU-UHFFFAOYSA-N 0 2 547.630 3.996 1 0 KHAFLN O=c1c2c(nc3[nH]nc([C@@H](O)[C@H](O)[C@H](O)CO)n31)nc1c(c2-c2ccc(Cl)cc2)CCC/C1=C\c1ccc(Cl)cc1 ZINC000101749044 562812093 /nfs/dbraw/zinc/81/20/93/562812093.db2.gz OBYXHZIGYGOJJI-KWYBOSLESA-N 0 2 594.455 3.564 1 0 KHAFLN CC(C)CCn1c2ccccc2c(O)c(C2=NS(=O)(=O)C3=C(CCN(C(=O)Nc4ccccc4)C3)N2)c1=O ZINC000101815935 562812192 /nfs/dbraw/zinc/81/21/92/562812192.db2.gz JXKVXPLAHPCWRW-UHFFFAOYSA-N 0 2 535.626 3.582 1 0 KHAFLN CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(I)ccc3N2)c(O)c2ccccc21 ZINC000102002219 562812517 /nfs/dbraw/zinc/81/25/17/562812517.db2.gz MNFFKCPPTICIML-UHFFFAOYSA-N 0 2 537.379 3.919 1 0 KHAFLN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cccc(F)c3n(Cc3ccc(F)cc3)c1=O)N2 ZINC000102181592 562812853 /nfs/dbraw/zinc/81/28/53/562812853.db2.gz UXAAKFVNLRYJMZ-UHFFFAOYSA-N 0 2 559.572 3.603 1 0 KHAFLN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)c(F)c3)c1=O)N2 ZINC000102246741 562812984 /nfs/dbraw/zinc/81/29/84/562812984.db2.gz MMBLZONVMANEFE-UHFFFAOYSA-N 0 2 577.562 3.742 1 0 KHAFLN COc1ccc(C2=NN(c3ccc(S(=O)(=O)NC(=S)NCc4ccccc4)cc3)C(=O)CC2)cc1 ZINC000103176184 562815059 /nfs/dbraw/zinc/81/50/59/562815059.db2.gz OYVLBXVCHDLXGD-UHFFFAOYSA-N 0 2 508.625 3.579 1 0 KHAFLN CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(CNC(=O)C(F)(F)F)nn1-c1ncccc1Cl ZINC000103207119 562816485 /nfs/dbraw/zinc/81/64/85/562816485.db2.gz DEDDZTXEIAXPTM-UHFFFAOYSA-N 0 2 529.306 3.673 1 0 KHAFLN O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C(=O)C[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)CC3)c(F)cc2c1=O ZINC000103231203 562818217 /nfs/dbraw/zinc/81/82/17/562818217.db2.gz VSMWROXRBHBGTL-UHFFFAOYSA-N 0 2 601.601 3.663 1 0 KHAFLN O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)([O-])O)[C@@H]2CCC[N@H+]2[C@@H]1c1c(F)c(F)c(F)c(F)c1F ZINC000103232089 562818343 /nfs/dbraw/zinc/81/83/43/562818343.db2.gz HSERPSNPHMBGCR-VOUMKBAESA-N 0 2 520.391 3.559 1 0 KHAFLN O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)([O-])O)[C@@H]2CCC[N@@H+]2[C@@H]1c1c(F)c(F)c(F)c(F)c1F ZINC000103232089 562818342 /nfs/dbraw/zinc/81/83/42/562818342.db2.gz HSERPSNPHMBGCR-VOUMKBAESA-N 0 2 520.391 3.559 1 0 KHAFLN O=C(NCc1ccccc1)[C@@H]1[C@H](CO[P@@](=O)([O-])O)[C@@H]2CCC[NH+]2[C@@H]1c1c(F)c(F)c(F)c(F)c1F ZINC000103232089 562818341 /nfs/dbraw/zinc/81/83/41/562818341.db2.gz HSERPSNPHMBGCR-VOUMKBAESA-N 0 2 520.391 3.559 1 0 KHAFLN O=C(NCc1ccccc1)[C@@H]1[C@H](CO[P@](=O)([O-])O)[C@@H]2CCC[NH+]2[C@@H]1c1c(F)c(F)c(F)c(F)c1F ZINC000103232089 562818340 /nfs/dbraw/zinc/81/83/40/562818340.db2.gz HSERPSNPHMBGCR-VOUMKBAESA-N 0 2 520.391 3.559 1 0 KHAFLN O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@H](COP(=O)([O-])O)[C@H]2CCC[N@H+]2[C@@H]1c1ccc2ccccc2c1 ZINC000103232100 562818320 /nfs/dbraw/zinc/81/83/20/562818320.db2.gz GZRBPSILZAGQEV-SAZLYLDSSA-N 0 2 524.510 3.746 1 0 KHAFLN O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@H](COP(=O)([O-])O)[C@H]2CCC[N@@H+]2[C@@H]1c1ccc2ccccc2c1 ZINC000103232100 562818319 /nfs/dbraw/zinc/81/83/19/562818319.db2.gz GZRBPSILZAGQEV-SAZLYLDSSA-N 0 2 524.510 3.746 1 0 KHAFLN O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@H](CO[P@@](=O)([O-])O)[C@H]2CCC[NH+]2[C@@H]1c1ccc2ccccc2c1 ZINC000103232100 562818318 /nfs/dbraw/zinc/81/83/18/562818318.db2.gz GZRBPSILZAGQEV-SAZLYLDSSA-N 0 2 524.510 3.746 1 0 KHAFLN O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@H](CO[P@](=O)([O-])O)[C@H]2CCC[NH+]2[C@@H]1c1ccc2ccccc2c1 ZINC000103232100 562818317 /nfs/dbraw/zinc/81/83/17/562818317.db2.gz GZRBPSILZAGQEV-SAZLYLDSSA-N 0 2 524.510 3.746 1 0 KHAFLN O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@H](c2ccc3ccccc3c2)[N@@H+]2CCC[C@@H]2[C@H]1COP(=O)([O-])O ZINC000103232103 562818335 /nfs/dbraw/zinc/81/83/35/562818335.db2.gz GZRBPSILZAGQEV-QMWXCIFZSA-N 0 2 524.510 3.746 1 0 KHAFLN O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@H](c2ccc3ccccc3c2)[N@H+]2CCC[C@@H]2[C@H]1COP(=O)([O-])O ZINC000103232103 562818334 /nfs/dbraw/zinc/81/83/34/562818334.db2.gz GZRBPSILZAGQEV-QMWXCIFZSA-N 0 2 524.510 3.746 1 0 KHAFLN O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@H](c2ccc3ccccc3c2)[NH+]2CCC[C@@H]2[C@H]1CO[P@@](=O)([O-])O ZINC000103232103 562818333 /nfs/dbraw/zinc/81/83/33/562818333.db2.gz GZRBPSILZAGQEV-QMWXCIFZSA-N 0 2 524.510 3.746 1 0 KHAFLN O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@H](c2ccc3ccccc3c2)[NH+]2CCC[C@@H]2[C@H]1CO[P@](=O)([O-])O ZINC000103232103 562818332 /nfs/dbraw/zinc/81/83/32/562818332.db2.gz GZRBPSILZAGQEV-QMWXCIFZSA-N 0 2 524.510 3.746 1 0 KHAFLN COc1ncc(-c2cc3c(C)[nH+]c(N)cc3n(C3CCOCC3)c2=O)cc1[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000103259788 562821124 /nfs/dbraw/zinc/82/11/24/562821124.db2.gz KUAUVPBPWZDOEZ-UHFFFAOYSA-N 0 2 557.579 3.788 1 0 KHAFLN COc1ncc(-c2cc3c(C)[nH+]c(N)cc3n(C3CC3)c2=O)cc1[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000103259790 562821145 /nfs/dbraw/zinc/82/11/45/562821145.db2.gz JKLYUJCAWKDRHI-UHFFFAOYSA-N 0 2 513.526 3.772 1 0 KHAFLN COc1ncc(-c2cnc3nc(N)nc(-c4ccncc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000103259801 562821152 /nfs/dbraw/zinc/82/11/52/562821152.db2.gz HOMZOHHXRBSSCZ-UHFFFAOYSA-N 0 2 521.509 3.819 1 0 KHAFLN Nc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000103264426 562821950 /nfs/dbraw/zinc/82/19/50/562821950.db2.gz CLOKBSMLMXZYDH-UHFFFAOYSA-N 0 2 520.521 3.691 1 0 KHAFLN CCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCCC)n1Cc1ccc(S(=O)(=O)NC(F)(F)F)cc1 ZINC000103296937 562824566 /nfs/dbraw/zinc/82/45/66/562824566.db2.gz ZJFUGXXNBVDURE-UYRXBGFRSA-N 0 2 527.569 3.765 1 0 KHAFLN COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(-c4nc(=O)o[nH]4)cc3)cc21 ZINC000114513320 562828254 /nfs/dbraw/zinc/82/82/54/562828254.db2.gz KAXYLHWMJPHRRU-UHFFFAOYSA-N 0 2 542.957 3.532 1 0 KHAFLN COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 ZINC000138131981 562831717 /nfs/dbraw/zinc/83/17/17/562831717.db2.gz HSCMHPBAVIFHKC-UHFFFAOYSA-N 0 2 512.613 3.770 1 0 KHAFLN COC(=O)CCc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)ccc2CCO)cc1 ZINC000138193323 562831804 /nfs/dbraw/zinc/83/18/04/562831804.db2.gz YJTUPZLATKPSRA-UHFFFAOYSA-N 0 2 536.610 3.823 1 0 KHAFLN COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CCCO)cc2)c1 ZINC000138432201 562831876 /nfs/dbraw/zinc/83/18/76/562831876.db2.gz CEGMBUZNRXSXKF-UHFFFAOYSA-N 0 2 508.600 3.643 1 0 KHAFLN COc1ccccc1NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc43)c(OC)c2)C1 ZINC000143927365 562835406 /nfs/dbraw/zinc/83/54/06/562835406.db2.gz UKXGKTXFYYCULX-UHFFFAOYSA-N 0 2 518.595 3.989 1 0 KHAFLN COCCS(=O)(=O)C(C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccc(C(=O)N4CCCC4)c(F)c3)cc2s1 ZINC000143931218 562835402 /nfs/dbraw/zinc/83/54/02/562835402.db2.gz KFLLVZORIUYQNO-DEOSSOPVSA-N 0 2 619.672 3.588 1 0 KHAFLN COCCS(=O)(=O)[C@@H](C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccc(C(=O)N4CCCC4)c(F)c3)cc2s1 ZINC000143931218 562835401 /nfs/dbraw/zinc/83/54/01/562835401.db2.gz KFLLVZORIUYQNO-DEOSSOPVSA-N 0 2 619.672 3.588 1 0 KHAFLN COCCS(=O)(=O)C(C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccc(C(=O)N4CCCC4)c(F)c3)cc2s1 ZINC000143931418 562835410 /nfs/dbraw/zinc/83/54/10/562835410.db2.gz KFLLVZORIUYQNO-XMMPIXPASA-N 0 2 619.672 3.588 1 0 KHAFLN COCCS(=O)(=O)[C@H](C(=O)NCc1nnc(C)o1)c1nc2cc(F)c(-c3ccc(C(=O)N4CCCC4)c(F)c3)cc2s1 ZINC000143931418 562835409 /nfs/dbraw/zinc/83/54/09/562835409.db2.gz KFLLVZORIUYQNO-XMMPIXPASA-N 0 2 619.672 3.588 1 0 KHAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000144501820 562836250 /nfs/dbraw/zinc/83/62/50/562836250.db2.gz RYTPMHFWWTWCEZ-NRFANRHFSA-N 0 2 616.640 3.577 1 0 KHAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000144501820 562836249 /nfs/dbraw/zinc/83/62/49/562836249.db2.gz RYTPMHFWWTWCEZ-NRFANRHFSA-N 0 2 616.640 3.577 1 0 KHAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000144502028 562836284 /nfs/dbraw/zinc/83/62/84/562836284.db2.gz RYTPMHFWWTWCEZ-OAQYLSRUSA-N 0 2 616.640 3.577 1 0 KHAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000144502028 562836283 /nfs/dbraw/zinc/83/62/83/562836283.db2.gz RYTPMHFWWTWCEZ-OAQYLSRUSA-N 0 2 616.640 3.577 1 0 KHAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3cccc(Cl)c3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000145499810 562837250 /nfs/dbraw/zinc/83/72/50/562837250.db2.gz LVFCRDAUAVMDSQ-QFIPXVFZSA-N 0 2 582.100 3.817 1 0 KHAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cccc(Cl)c3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000145499810 562837249 /nfs/dbraw/zinc/83/72/49/562837249.db2.gz LVFCRDAUAVMDSQ-QFIPXVFZSA-N 0 2 582.100 3.817 1 0 KHAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3cccc(Cl)c3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000145500017 562837248 /nfs/dbraw/zinc/83/72/48/562837248.db2.gz LVFCRDAUAVMDSQ-JOCHJYFZSA-N 0 2 582.100 3.817 1 0 KHAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cccc(Cl)c3)cc2s1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000145500017 562837247 /nfs/dbraw/zinc/83/72/47/562837247.db2.gz LVFCRDAUAVMDSQ-JOCHJYFZSA-N 0 2 582.100 3.817 1 0 KHAFLN CC(C)(C)OC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccccc4)sc3c2)cc1 ZINC000145509075 562837217 /nfs/dbraw/zinc/83/72/17/562837217.db2.gz TZQNYSMYELNAHD-RUZDIDTESA-N 0 2 629.782 3.979 1 0 KHAFLN CC(C)(C)OC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccccc4)sc3c2)cc1 ZINC000145509075 562837216 /nfs/dbraw/zinc/83/72/16/562837216.db2.gz TZQNYSMYELNAHD-RUZDIDTESA-N 0 2 629.782 3.979 1 0 KHAFLN CC(C)(C)OC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccccc4)sc3c2)cc1 ZINC000145509287 562837237 /nfs/dbraw/zinc/83/72/37/562837237.db2.gz TZQNYSMYELNAHD-VWLOTQADSA-N 0 2 629.782 3.979 1 0 KHAFLN CC(C)(C)OC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccccc4)sc3c2)cc1 ZINC000145509287 562837236 /nfs/dbraw/zinc/83/72/36/562837236.db2.gz TZQNYSMYELNAHD-VWLOTQADSA-N 0 2 629.782 3.979 1 0 KHAFLN COc1ccc(-c2ccc(OCc3cc(C(=O)[N-]S(=O)(=O)CCC[NH+]4CCOCC4)oc3C)cc2)cc1 ZINC000145522685 562837265 /nfs/dbraw/zinc/83/72/65/562837265.db2.gz YTTXSYNRWIIHTM-UHFFFAOYSA-N 0 2 528.627 3.625 1 0 KHAFLN COCCNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCc4cc(C(C)C)no4)S(C)(=O)=O)sc3c2)cc1 ZINC000146082207 562838216 /nfs/dbraw/zinc/83/82/16/562838216.db2.gz FNQAAYYTGWUBOP-XMMPIXPASA-N 0 2 570.693 3.853 1 0 KHAFLN COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCc4cc(C(C)C)no4)S(C)(=O)=O)sc3c2)cc1 ZINC000146082207 562838215 /nfs/dbraw/zinc/83/82/15/562838215.db2.gz FNQAAYYTGWUBOP-XMMPIXPASA-N 0 2 570.693 3.853 1 0 KHAFLN COCCNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCc4cc(C(C)C)no4)S(C)(=O)=O)sc3c2)cc1 ZINC000146082408 562838196 /nfs/dbraw/zinc/83/81/96/562838196.db2.gz FNQAAYYTGWUBOP-DEOSSOPVSA-N 0 2 570.693 3.853 1 0 KHAFLN COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCc4cc(C(C)C)no4)S(C)(=O)=O)sc3c2)cc1 ZINC000146082408 562838195 /nfs/dbraw/zinc/83/81/95/562838195.db2.gz FNQAAYYTGWUBOP-DEOSSOPVSA-N 0 2 570.693 3.853 1 0 KHAFLN O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2N2CCOCC2)C1 ZINC000147360658 562839259 /nfs/dbraw/zinc/83/92/59/562839259.db2.gz YZNPWMPXSONUQZ-UHFFFAOYSA-N 0 2 525.578 3.776 1 0 KHAFLN CCNC(=O)NS(=O)(=O)c1cnn2c1ncc(C(=O)N1CC3(C1)CN(c1ccc(F)cc1)C3)c2Nc1cc(C)ccc1Cl ZINC000149313848 562842616 /nfs/dbraw/zinc/84/26/16/562842616.db2.gz IIOCLGRLBNEJNC-UHFFFAOYSA-N 0 2 627.102 3.544 1 0 KHAFLN C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2CC1=O ZINC000150536300 562843942 /nfs/dbraw/zinc/84/39/42/562843942.db2.gz YHXHLTNZIUDVEK-MPCDZSKCSA-N 0 2 642.221 3.672 1 0 KHAFLN O=C(COc1ccc(OCC(=O)n2c(=O)cc(O)n(-c3ccc(Cl)cc3)c2=S)cc1)n1c(=O)cc(O)n(-c2ccc(Cl)cc2)c1=S ZINC000150602239 562847280 /nfs/dbraw/zinc/84/72/80/562847280.db2.gz CPQXNNCZHCTMIJ-UHFFFAOYSA-N 0 2 699.550 3.905 1 0 KHAFLN O=C([O-])[C@H](CCc1ccccc1)[NH2+][C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nn[nH]n1 ZINC000167313525 562850729 /nfs/dbraw/zinc/85/07/29/562850729.db2.gz WWVPOGKNTZSIHB-GOTSBHOMSA-N 0 2 504.978 3.746 1 0 KHAFLN COc1cc(C(=O)N2CC(OC(=O)Nc3ccccn3)C2)ccc1NS(=O)(=O)c1cccc2cccnc21 ZINC000169217162 562851662 /nfs/dbraw/zinc/85/16/62/562851662.db2.gz UINKRJUEGQUTGU-UHFFFAOYSA-N 0 2 533.566 3.512 1 0 KHAFLN Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)COC3)c(F)c2)no1 ZINC000169286769 562851731 /nfs/dbraw/zinc/85/17/31/562851731.db2.gz HOCRRXWEMNJJHV-SECBINFHSA-N 0 2 545.852 3.663 1 0 KHAFLN CCC[N@H+]1CC[C@H]([NH2+]Cc2ccc(SC)cc2)[C@@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC)C1 ZINC000169292216 562852003 /nfs/dbraw/zinc/85/20/03/562852003.db2.gz INPOAGGWPPCRMS-ZEQRLZLVSA-N 0 2 594.704 3.667 1 0 KHAFLN Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000169302969 562853140 /nfs/dbraw/zinc/85/31/40/562853140.db2.gz HFEIDEDGZGRUSP-UHFFFAOYSA-N 0 2 529.625 3.700 1 0 KHAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN([C@@H](c4ccco4)c4nnnn4C4CCCCC4)CC3)cc21 ZINC000169308576 562854126 /nfs/dbraw/zinc/85/41/26/562854126.db2.gz RBODEEAZWXOKCP-VWLOTQADSA-N 0 2 549.607 3.855 1 0 KHAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN([C@H](c4ccco4)c4nnnn4C4CCCCC4)CC3)cc21 ZINC000169308578 562854123 /nfs/dbraw/zinc/85/41/23/562854123.db2.gz RBODEEAZWXOKCP-RUZDIDTESA-N 0 2 549.607 3.855 1 0 KHAFLN O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@H](COP(=O)([O-])O)[C@@H]2CCC[N@H+]2[C@@H]1c1ccc2ccccc2c1 ZINC000169308694 562854182 /nfs/dbraw/zinc/85/41/82/562854182.db2.gz GZRBPSILZAGQEV-USXZWKKNSA-N 0 2 524.510 3.746 1 0 KHAFLN O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@H](COP(=O)([O-])O)[C@@H]2CCC[N@@H+]2[C@@H]1c1ccc2ccccc2c1 ZINC000169308694 562854181 /nfs/dbraw/zinc/85/41/81/562854181.db2.gz GZRBPSILZAGQEV-USXZWKKNSA-N 0 2 524.510 3.746 1 0 KHAFLN O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@H](CO[P@@](=O)([O-])O)[C@@H]2CCC[NH+]2[C@@H]1c1ccc2ccccc2c1 ZINC000169308694 562854180 /nfs/dbraw/zinc/85/41/80/562854180.db2.gz GZRBPSILZAGQEV-USXZWKKNSA-N 0 2 524.510 3.746 1 0 KHAFLN O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@H](CO[P@](=O)([O-])O)[C@@H]2CCC[NH+]2[C@@H]1c1ccc2ccccc2c1 ZINC000169308694 562854179 /nfs/dbraw/zinc/85/41/79/562854179.db2.gz GZRBPSILZAGQEV-USXZWKKNSA-N 0 2 524.510 3.746 1 0 KHAFLN O=C(NCc1cccnc1)c1cnc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2c1O ZINC000169312838 562855447 /nfs/dbraw/zinc/85/54/47/562855447.db2.gz YFKKMOOMVNJSPL-UHFFFAOYSA-N 0 2 502.474 3.673 1 0 KHAFLN O=C(NCc1cccnc1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2c1=O ZINC000169312838 562855446 /nfs/dbraw/zinc/85/54/46/562855446.db2.gz YFKKMOOMVNJSPL-UHFFFAOYSA-N 0 2 502.474 3.673 1 0 KHAFLN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](CCOC4=C(c5ccc(Br)cc5)C(=O)OC4)CC3)cc21 ZINC000169325659 562857669 /nfs/dbraw/zinc/85/76/69/562857669.db2.gz CYFJILYFEPJLOV-UHFFFAOYSA-N 0 2 600.441 3.728 1 0 KHAFLN Cc1ccc(C2=C(OCC[NH+]3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)COC2=O)cc1 ZINC000169325663 562857660 /nfs/dbraw/zinc/85/76/60/562857660.db2.gz YECVSDWVXQEHLO-UHFFFAOYSA-N 0 2 547.583 3.589 1 0 KHAFLN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](CCOC4=C(c5ccccc5Cl)C(=O)OC4)CC3)cc21 ZINC000169331634 562859007 /nfs/dbraw/zinc/85/90/07/562859007.db2.gz YLTHYFWDYUVWRM-UHFFFAOYSA-N 0 2 555.990 3.619 1 0 KHAFLN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](CCOC4=C(c5ccc(Cl)cc5)C(=O)OC4)CC3)cc21 ZINC000169332052 562859109 /nfs/dbraw/zinc/85/91/09/562859109.db2.gz NJOUTMCFSFMRJP-UHFFFAOYSA-N 0 2 555.990 3.619 1 0 KHAFLN O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH+](CCOC4=C(c5ccc(Cl)cc5)C(=O)OC4)CC3)c(F)cc2c1=O ZINC000169332416 562859165 /nfs/dbraw/zinc/85/91/65/562859165.db2.gz NGJCGCPWTCWODE-UHFFFAOYSA-N 0 2 568.001 3.934 1 0 KHAFLN COC(=O)c1n[nH]c(C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)c1C(=O)OC ZINC000169342111 562860936 /nfs/dbraw/zinc/86/09/36/562860936.db2.gz VNIJGUKOWNTYCQ-PDDLMNHVSA-N 0 2 672.741 3.731 1 0 KHAFLN COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]C[C@@H]2COC2=C[C@@H]3[C@@H](C=C2)CCC[N@H+]3CCNC(C)=O)cc1 ZINC000169363151 562864325 /nfs/dbraw/zinc/86/43/25/562864325.db2.gz DNDZDOQKOIGLKC-YCLCTBJKSA-N 0 2 618.775 3.673 1 0 KHAFLN COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]C[C@@H]2COC2=C[C@@H]3[C@H](C=C2)CCC[N@H+]3CCNC(C)=O)cc1 ZINC000169363152 562864311 /nfs/dbraw/zinc/86/43/11/562864311.db2.gz DNDZDOQKOIGLKC-LTXBTDFWSA-N 0 2 618.775 3.673 1 0 KHAFLN COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)COC2)c(F)c1 ZINC000169710362 562870639 /nfs/dbraw/zinc/87/06/39/562870639.db2.gz GLIUFPYQUKVKGM-LLVKDONJSA-N 0 2 502.848 3.557 1 0 KHAFLN Cc1cc(N)cc(C)c1S(O)=CC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000195802772 562872331 /nfs/dbraw/zinc/87/23/31/562872331.db2.gz QLAHSWUJYMSLIK-LYLASKQPSA-N 0 2 649.810 3.571 1 0 KHAFLN COc1ccccc1OC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc43)cc2OC)C1 ZINC000200261825 562873326 /nfs/dbraw/zinc/87/33/26/562873326.db2.gz COTZVOZYSUPSEW-UHFFFAOYSA-N 0 2 519.579 3.956 1 0 KHAFLN COc1cc(NS(=O)(=O)c2cccc3cccnc32)ccc1C(=O)N1CC(OC(=O)Nc2ccccn2)C1 ZINC000200263043 562873341 /nfs/dbraw/zinc/87/33/41/562873341.db2.gz VAWZEGOHTPTTAH-UHFFFAOYSA-N 0 2 533.566 3.512 1 0 KHAFLN O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc32)cc1)N1CCC(O)(c2ncc(Cl)s2)CC1 ZINC000220501879 562878516 /nfs/dbraw/zinc/87/85/16/562878516.db2.gz ZEXUUFJQBBRRKG-UHFFFAOYSA-N 0 2 530.031 3.664 1 0 KHAFLN CCn1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc54)cc3)CC2)cn1 ZINC000220542289 562878571 /nfs/dbraw/zinc/87/85/71/562878571.db2.gz OHYUUDFCFNTNSM-UHFFFAOYSA-N 0 2 525.656 3.523 1 0 KHAFLN O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc32)cc1)N1CCC(O)(CCC(F)(F)F)CC1 ZINC000221271751 562878913 /nfs/dbraw/zinc/87/89/13/562878913.db2.gz QHLYDSTWOSVXIO-UHFFFAOYSA-N 0 2 508.522 3.740 1 0 KHAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2s1)S(=O)(=O)Cc1ccccc1 ZINC000221943142 562879391 /nfs/dbraw/zinc/87/93/91/562879391.db2.gz IIYRHWYDVRFWOK-HHHXNRCGSA-N 0 2 640.809 3.650 1 0 KHAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2s1)S(=O)(=O)Cc1ccccc1 ZINC000221943142 562879390 /nfs/dbraw/zinc/87/93/90/562879390.db2.gz IIYRHWYDVRFWOK-HHHXNRCGSA-N 0 2 640.809 3.650 1 0 KHAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2s1)S(=O)(=O)Cc1ccccc1 ZINC000221943199 562879370 /nfs/dbraw/zinc/87/93/70/562879370.db2.gz IIYRHWYDVRFWOK-MHZLTWQESA-N 0 2 640.809 3.650 1 0 KHAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2s1)S(=O)(=O)Cc1ccccc1 ZINC000221943199 562879369 /nfs/dbraw/zinc/87/93/69/562879369.db2.gz IIYRHWYDVRFWOK-MHZLTWQESA-N 0 2 640.809 3.650 1 0 KHAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3cccc(C(=O)N4CCCC(F)(F)C4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000221951996 562879377 /nfs/dbraw/zinc/87/93/77/562879377.db2.gz IWLQSKOETAOKKU-OAQYLSRUSA-N 0 2 682.715 3.648 1 0 KHAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cccc(C(=O)N4CCCC(F)(F)C4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000221951996 562879376 /nfs/dbraw/zinc/87/93/76/562879376.db2.gz IWLQSKOETAOKKU-OAQYLSRUSA-N 0 2 682.715 3.648 1 0 KHAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3cccc(C(=O)N4CCCC(F)(F)C4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000221952054 562879451 /nfs/dbraw/zinc/87/94/51/562879451.db2.gz IWLQSKOETAOKKU-NRFANRHFSA-N 0 2 682.715 3.648 1 0 KHAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cccc(C(=O)N4CCCC(F)(F)C4)c3)cc2s1)S(=O)(=O)CCC(F)(F)F ZINC000221952054 562879450 /nfs/dbraw/zinc/87/94/50/562879450.db2.gz IWLQSKOETAOKKU-NRFANRHFSA-N 0 2 682.715 3.648 1 0 KHAFLN CO[C@H]1CCN(C(=O)c2ccc(-c3ccc4nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000221957112 562879457 /nfs/dbraw/zinc/87/94/57/562879457.db2.gz NSXOZBRRZUKDOS-RPLLCQBOSA-N 0 2 740.804 3.784 1 0 KHAFLN CO[C@H]1CCN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000221957112 562879456 /nfs/dbraw/zinc/87/94/56/562879456.db2.gz NSXOZBRRZUKDOS-RPLLCQBOSA-N 0 2 740.804 3.784 1 0 KHAFLN CO[C@H]1CCN(C(=O)c2ccc(-c3ccc4nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000221957172 562879432 /nfs/dbraw/zinc/87/94/32/562879432.db2.gz NSXOZBRRZUKDOS-IGKIAQTJSA-N 0 2 740.804 3.784 1 0 KHAFLN CO[C@H]1CCN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000221957172 562879431 /nfs/dbraw/zinc/87/94/31/562879431.db2.gz NSXOZBRRZUKDOS-IGKIAQTJSA-N 0 2 740.804 3.784 1 0 KHAFLN CO[C@@H]1CCN(C(=O)c2ccc(-c3ccc4nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000221970709 562879453 /nfs/dbraw/zinc/87/94/53/562879453.db2.gz NSXOZBRRZUKDOS-SHQCIBLASA-N 0 2 740.804 3.784 1 0 KHAFLN CO[C@@H]1CCN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000221970709 562879452 /nfs/dbraw/zinc/87/94/52/562879452.db2.gz NSXOZBRRZUKDOS-SHQCIBLASA-N 0 2 740.804 3.784 1 0 KHAFLN CO[C@@H]1CCN(C(=O)c2ccc(-c3ccc4nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000221970767 562879434 /nfs/dbraw/zinc/87/94/34/562879434.db2.gz NSXOZBRRZUKDOS-SQHAQQRYSA-N 0 2 740.804 3.784 1 0 KHAFLN CO[C@@H]1CCN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(OC(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000221970767 562879433 /nfs/dbraw/zinc/87/94/33/562879433.db2.gz NSXOZBRRZUKDOS-SQHAQQRYSA-N 0 2 740.804 3.784 1 0 KHAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)NC4CC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222076800 562879556 /nfs/dbraw/zinc/87/95/56/562879556.db2.gz IXVVFVOSTGPFPV-RUZDIDTESA-N 0 2 696.751 3.815 1 0 KHAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)NC4CC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222076800 562879555 /nfs/dbraw/zinc/87/95/55/562879555.db2.gz IXVVFVOSTGPFPV-RUZDIDTESA-N 0 2 696.751 3.815 1 0 KHAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)NC4CC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222076857 562879539 /nfs/dbraw/zinc/87/95/39/562879539.db2.gz IXVVFVOSTGPFPV-VWLOTQADSA-N 0 2 696.751 3.815 1 0 KHAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)NC4CC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1 ZINC000222076857 562879538 /nfs/dbraw/zinc/87/95/38/562879538.db2.gz IXVVFVOSTGPFPV-VWLOTQADSA-N 0 2 696.751 3.815 1 0 KHAFLN CN(C)C(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1F ZINC000222077069 562879543 /nfs/dbraw/zinc/87/95/43/562879543.db2.gz ANGOPXQPMONMOM-XMMPIXPASA-N 0 2 702.730 3.764 1 0 KHAFLN CN(C)C(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1F ZINC000222077069 562879542 /nfs/dbraw/zinc/87/95/42/562879542.db2.gz ANGOPXQPMONMOM-XMMPIXPASA-N 0 2 702.730 3.764 1 0 KHAFLN CN(C)C(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1F ZINC000222077125 562879533 /nfs/dbraw/zinc/87/95/33/562879533.db2.gz ANGOPXQPMONMOM-DEOSSOPVSA-N 0 2 702.730 3.764 1 0 KHAFLN CN(C)C(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1F ZINC000222077125 562879532 /nfs/dbraw/zinc/87/95/32/562879532.db2.gz ANGOPXQPMONMOM-DEOSSOPVSA-N 0 2 702.730 3.764 1 0 KHAFLN COCCN(C)C(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)sc3c2)cc1 ZINC000222077971 562879523 /nfs/dbraw/zinc/87/95/23/562879523.db2.gz ZYNFAQNJIWQTKK-AREMUKBSSA-N 0 2 712.794 3.761 1 0 KHAFLN COCCN(C)C(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)sc3c2)cc1 ZINC000222077971 562879522 /nfs/dbraw/zinc/87/95/22/562879522.db2.gz ZYNFAQNJIWQTKK-AREMUKBSSA-N 0 2 712.794 3.761 1 0 KHAFLN COCCN(C)C(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)sc3c2)cc1 ZINC000222078050 562879545 /nfs/dbraw/zinc/87/95/45/562879545.db2.gz ZYNFAQNJIWQTKK-SANMLTNESA-N 0 2 712.794 3.761 1 0 KHAFLN COCCN(C)C(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)sc3c2)cc1 ZINC000222078050 562879544 /nfs/dbraw/zinc/87/95/44/562879544.db2.gz ZYNFAQNJIWQTKK-SANMLTNESA-N 0 2 712.794 3.761 1 0 KHAFLN COCCN(C)C(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222078142 562879505 /nfs/dbraw/zinc/87/95/05/562879505.db2.gz MHXOPUKLWNAGNU-AREMUKBSSA-N 0 2 728.793 3.641 1 0 KHAFLN COCCN(C)C(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222078142 562879504 /nfs/dbraw/zinc/87/95/04/562879504.db2.gz MHXOPUKLWNAGNU-AREMUKBSSA-N 0 2 728.793 3.641 1 0 KHAFLN COCCN(C)C(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222078198 562879616 /nfs/dbraw/zinc/87/96/16/562879616.db2.gz MHXOPUKLWNAGNU-SANMLTNESA-N 0 2 728.793 3.641 1 0 KHAFLN COCCN(C)C(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222078198 562879615 /nfs/dbraw/zinc/87/96/15/562879615.db2.gz MHXOPUKLWNAGNU-SANMLTNESA-N 0 2 728.793 3.641 1 0 KHAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000222078424 562879564 /nfs/dbraw/zinc/87/95/64/562879564.db2.gz APFSOOZXMCXYSL-AREMUKBSSA-N 0 2 710.778 3.515 1 0 KHAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000222078424 562879563 /nfs/dbraw/zinc/87/95/63/562879563.db2.gz APFSOOZXMCXYSL-AREMUKBSSA-N 0 2 710.778 3.515 1 0 KHAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000222078486 562879592 /nfs/dbraw/zinc/87/95/92/562879592.db2.gz APFSOOZXMCXYSL-SANMLTNESA-N 0 2 710.778 3.515 1 0 KHAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000222078486 562879591 /nfs/dbraw/zinc/87/95/91/562879591.db2.gz APFSOOZXMCXYSL-SANMLTNESA-N 0 2 710.778 3.515 1 0 KHAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000222078846 562879604 /nfs/dbraw/zinc/87/96/04/562879604.db2.gz RQSMMAZRERFAKF-AREMUKBSSA-N 0 2 711.671 3.803 1 0 KHAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000222078846 562879603 /nfs/dbraw/zinc/87/96/03/562879603.db2.gz RQSMMAZRERFAKF-AREMUKBSSA-N 0 2 711.671 3.803 1 0 KHAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000222078903 562879622 /nfs/dbraw/zinc/87/96/22/562879622.db2.gz RQSMMAZRERFAKF-SANMLTNESA-N 0 2 711.671 3.803 1 0 KHAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000222078903 562879621 /nfs/dbraw/zinc/87/96/21/562879621.db2.gz RQSMMAZRERFAKF-SANMLTNESA-N 0 2 711.671 3.803 1 0 KHAFLN COC1CN(C(=O)c2ccc(-c3ccc4nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222078982 562879612 /nfs/dbraw/zinc/87/96/12/562879612.db2.gz QZMOEVMIFJSOCO-AREMUKBSSA-N 0 2 710.778 3.514 1 0 KHAFLN COC1CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222078982 562879611 /nfs/dbraw/zinc/87/96/11/562879611.db2.gz QZMOEVMIFJSOCO-AREMUKBSSA-N 0 2 710.778 3.514 1 0 KHAFLN COC1CN(C(=O)c2ccc(-c3ccc4nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222079034 562879594 /nfs/dbraw/zinc/87/95/94/562879594.db2.gz QZMOEVMIFJSOCO-SANMLTNESA-N 0 2 710.778 3.514 1 0 KHAFLN COC1CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)sc4c3)cc2)C1 ZINC000222079034 562879593 /nfs/dbraw/zinc/87/95/93/562879593.db2.gz QZMOEVMIFJSOCO-SANMLTNESA-N 0 2 710.778 3.514 1 0 KHAFLN COCCNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4cc(Cl)cc(Cl)c4)sc3c2)cc1 ZINC000222117581 562879665 /nfs/dbraw/zinc/87/96/65/562879665.db2.gz BOHPEBZUOYPTTN-RUZDIDTESA-N 0 2 699.660 3.707 1 0 KHAFLN COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4cc(Cl)cc(Cl)c4)sc3c2)cc1 ZINC000222117581 562879664 /nfs/dbraw/zinc/87/96/64/562879664.db2.gz BOHPEBZUOYPTTN-RUZDIDTESA-N 0 2 699.660 3.707 1 0 KHAFLN COCCNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4cc(Cl)cc(Cl)c4)sc3c2)cc1 ZINC000222117631 562879633 /nfs/dbraw/zinc/87/96/33/562879633.db2.gz BOHPEBZUOYPTTN-VWLOTQADSA-N 0 2 699.660 3.707 1 0 KHAFLN COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4cc(Cl)cc(Cl)c4)sc3c2)cc1 ZINC000222117631 562879632 /nfs/dbraw/zinc/87/96/32/562879632.db2.gz BOHPEBZUOYPTTN-VWLOTQADSA-N 0 2 699.660 3.707 1 0 KHAFLN COC[C@H](C)NC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222118571 562879717 /nfs/dbraw/zinc/87/97/17/562879717.db2.gz VUKBPIKCCQCJNV-HFJWLAOPSA-N 0 2 728.793 3.687 1 0 KHAFLN COC[C@H](C)NC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222118571 562879716 /nfs/dbraw/zinc/87/97/16/562879716.db2.gz VUKBPIKCCQCJNV-HFJWLAOPSA-N 0 2 728.793 3.687 1 0 KHAFLN COC[C@H](C)NC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222118638 562879719 /nfs/dbraw/zinc/87/97/19/562879719.db2.gz VUKBPIKCCQCJNV-QYBDOPJKSA-N 0 2 728.793 3.687 1 0 KHAFLN COC[C@H](C)NC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1 ZINC000222118638 562879718 /nfs/dbraw/zinc/87/97/18/562879718.db2.gz VUKBPIKCCQCJNV-QYBDOPJKSA-N 0 2 728.793 3.687 1 0 KHAFLN COCCNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(Cl)c(Cl)c4)sc3c2)cc1 ZINC000222120198 562879708 /nfs/dbraw/zinc/87/97/08/562879708.db2.gz VRUVCBDEQSZCGM-RUZDIDTESA-N 0 2 699.660 3.707 1 0 KHAFLN COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(Cl)c(Cl)c4)sc3c2)cc1 ZINC000222120198 562879707 /nfs/dbraw/zinc/87/97/07/562879707.db2.gz VRUVCBDEQSZCGM-RUZDIDTESA-N 0 2 699.660 3.707 1 0 KHAFLN COCCNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(Cl)c(Cl)c4)sc3c2)cc1 ZINC000222120256 562879715 /nfs/dbraw/zinc/87/97/15/562879715.db2.gz VRUVCBDEQSZCGM-VWLOTQADSA-N 0 2 699.660 3.707 1 0 KHAFLN COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(Cl)c(Cl)c4)sc3c2)cc1 ZINC000222120256 562879714 /nfs/dbraw/zinc/87/97/14/562879714.db2.gz VRUVCBDEQSZCGM-VWLOTQADSA-N 0 2 699.660 3.707 1 0 KHAFLN CCNC(=O)NS(=O)(=O)c1cnn2c1ncc(C(=O)N1CCC(c3ccccc3)CC1)c2Nc1ccc(F)cc1C ZINC000224676666 562880487 /nfs/dbraw/zinc/88/04/87/562880487.db2.gz FYLJRLSNUYZMFA-UHFFFAOYSA-N 0 2 579.658 3.948 1 0 KHAFLN Cc1ccc(Cl)c(Nc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc3c(S(=O)(=O)NC(N)=O)cnn32)c1 ZINC000224696261 562880536 /nfs/dbraw/zinc/88/05/36/562880536.db2.gz PYIIPFKZUCZAGN-UHFFFAOYSA-N 0 2 586.049 3.951 1 0 KHAFLN CCNC(=O)NS(=O)(=O)c1cnn2c1ncc(C(=O)N1CCC3(CC1)OCc1ccccc13)c2Nc1ccc(C)cc1F ZINC000224714606 562880514 /nfs/dbraw/zinc/88/05/14/562880514.db2.gz AGHBCPQXJDLLNY-UHFFFAOYSA-N 0 2 607.668 3.590 1 0 KHAFLN COc1ccc(-c2cccc(F)c2)cc1-c1n[nH]c(=O)c2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225108646 562880708 /nfs/dbraw/zinc/88/07/08/562880708.db2.gz IYCGIOVRQXMKDM-UHFFFAOYSA-N 0 2 503.515 3.996 1 0 KHAFLN COc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc4n[nH]c(C)c4c(O[C@H]4CC[C@H](O)CC4)n3)cc2)c1 ZINC000299828025 562884278 /nfs/dbraw/zinc/88/42/78/562884278.db2.gz GOUCQWQHNARDQT-IYARVYRRSA-N 0 2 527.578 3.959 1 0 KHAFLN CC1(C)O[C@H]2O[C@H](COc3cc(O)c4c(c3)occ(-c3ccc(O)cc3)c4=O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000299832863 562886049 /nfs/dbraw/zinc/88/60/49/562886049.db2.gz WXZNCNAVFSKXMH-MWJCSLLCSA-N 0 2 512.511 3.647 1 0 KHAFLN [NH3+][C@](CO)(CCc1ccc(-c2coc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)CO[P@](=O)([O-])O ZINC000299839291 562888119 /nfs/dbraw/zinc/88/81/19/562888119.db2.gz XPFFOKDJCDPXEG-FQEVSTJZSA-N 0 2 502.382 3.639 1 0 KHAFLN 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O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH+](CCOCCOCCOc4ccc5ccc(=O)oc5c4)CC3)c(F)cc2c1=O ZINC000474609790 562905686 /nfs/dbraw/zinc/90/56/86/562905686.db2.gz VEDLPUCRYQSTCU-UHFFFAOYSA-N 0 2 607.635 3.514 1 0 KHAFLN O=C(c1ccc(NS(=O)(=O)c2ccc(F)c3nccnc23)cc1)N1CCC(O)(c2cccc(F)c2F)CC1 ZINC000653678286 562906270 /nfs/dbraw/zinc/90/62/70/562906270.db2.gz WPUPDUXMMHAOGU-UHFFFAOYSA-N 0 2 542.539 3.972 1 0 KHAFLN O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cc(Br)ccc4O)CC3)c(F)cc2c1=O ZINC000653687507 562906608 /nfs/dbraw/zinc/90/66/08/562906608.db2.gz AMHVDPQRVZLYBK-UHFFFAOYSA-N 0 2 530.350 3.604 1 0 KHAFLN COc1cc(CSc2nc(Cn3nnc4ccccc43)c(I)c(=O)[nH]2)cc(OC)c1 ZINC000653692780 562906843 /nfs/dbraw/zinc/90/68/43/562906843.db2.gz IVPYTBZAPZZOMG-UHFFFAOYSA-N 0 2 535.367 3.889 1 0 KHAFLN C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1NS(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000653699247 562907235 /nfs/dbraw/zinc/90/72/35/562907235.db2.gz LXWGHNBAGRJJQN-AWEZNQCLSA-N 0 2 574.578 3.832 1 0 KHAFLN 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