smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(COc4cccc(Cl)c4)c3)cc2)ncn1 ZINC000000656995 551514033 /nfs/dbraw/zinc/51/40/33/551514033.db2.gz LQCOHJPRTYQBMP-UHFFFAOYSA-N 0 2 524.986 4.771 50 0 KJAALN O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000000662709 551516520 /nfs/dbraw/zinc/51/65/20/551516520.db2.gz YWIBPGXVIBHHMR-UHFFFAOYSA-N 0 2 546.262 4.813 50 0 KJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4ccccc4c3Br)cc2)no1 ZINC000000672593 551519708 /nfs/dbraw/zinc/51/97/08/551519708.db2.gz CHXYEVXAYIGVJS-UHFFFAOYSA-N 0 2 516.373 4.717 50 0 KJAALN Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000674422 551521172 /nfs/dbraw/zinc/52/11/72/551521172.db2.gz NXVFWOGJCGUTAX-UHFFFAOYSA-N 0 2 561.277 4.795 50 0 KJAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)c(Br)cc3C(C)C)cc2)nc(OC)n1 ZINC000000674714 551521353 /nfs/dbraw/zinc/52/13/53/551521353.db2.gz GTBDHNFGQZFONE-UHFFFAOYSA-N 0 2 579.473 4.506 50 0 KJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)c(Br)cc3C(C)C)cc2)no1 ZINC000000674724 551521318 /nfs/dbraw/zinc/52/13/18/551521318.db2.gz LFWIEEHBMFJAGH-UHFFFAOYSA-N 0 2 522.421 4.996 50 0 KJAALN COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1cc(Br)c(O)c(Br)c1 ZINC000000679324 551523466 /nfs/dbraw/zinc/52/34/66/551523466.db2.gz RSDVRUZMBYCWDE-QGZVFWFLSA-N 0 2 510.182 4.631 50 0 KJAALN COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cc(Br)c(O)c(Br)c1 ZINC000000679325 551523490 /nfs/dbraw/zinc/52/34/90/551523490.db2.gz RSDVRUZMBYCWDE-KRWDZBQOSA-N 0 2 510.182 4.631 50 0 KJAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(COc4cccc(Cl)c4)c3)cc2)nc(OC)n1 ZINC000000679892 551523731 /nfs/dbraw/zinc/52/37/31/551523731.db2.gz FKSNBNCJBFLDJU-UHFFFAOYSA-N 0 2 555.012 4.779 50 0 KJAALN COc1ccccc1OCc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)cc1 ZINC000000679952 551523826 /nfs/dbraw/zinc/52/38/26/551523826.db2.gz NCGOTESFLCEMQV-UHFFFAOYSA-N 0 2 524.986 4.771 50 0 KJAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Br)ccc1Br ZINC000000682318 551524727 /nfs/dbraw/zinc/52/47/27/551524727.db2.gz YTSGQEGVCURRAD-UHFFFAOYSA-N 0 2 517.224 4.721 50 0 KJAALN C[C@H](Oc1ccc(Br)cc1Br)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000682359 551524710 /nfs/dbraw/zinc/52/47/10/551524710.db2.gz FVEOXLDQVMBFRD-NSHDSACASA-N 0 2 561.277 4.875 50 0 KJAALN C[C@@H](Oc1ccc(Br)cc1Br)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000682360 551524988 /nfs/dbraw/zinc/52/49/88/551524988.db2.gz FVEOXLDQVMBFRD-LLVKDONJSA-N 0 2 561.277 4.875 50 0 KJAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(COc4ccc(Br)cc4)cc3)cc2)nc(OC)n1 ZINC000000689122 551526739 /nfs/dbraw/zinc/52/67/39/551526739.db2.gz IWZMUMUEYDLPQR-UHFFFAOYSA-N 0 2 599.463 4.888 50 0 KJAALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cc(Br)cc(Br)c3OC)C2=O)c1 ZINC000000722526 551537934 /nfs/dbraw/zinc/53/79/34/551537934.db2.gz IENJYTWWSBARKS-VGOFMYFVSA-N 0 2 510.138 4.736 50 0 KJAALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000000903962 551566904 /nfs/dbraw/zinc/56/69/04/551566904.db2.gz AIUUGXCEBWNBDU-MHWRWJLKSA-N 0 2 533.132 4.841 50 0 KJAALN Cc1cccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)c3cccc4c3c2NC4=O)c1 ZINC000000944113 551588239 /nfs/dbraw/zinc/58/82/39/551588239.db2.gz AVPWPRKDGMSVDH-UHFFFAOYSA-N 0 2 507.593 4.624 50 0 KJAALN Cc1ccccc1NS(=O)(=O)c1cc(S(=O)(=O)Nc2ccccc2C)c2cccc3c2c1NC3=O ZINC000000944137 551588224 /nfs/dbraw/zinc/58/82/24/551588224.db2.gz RSSFJZOUGBAVCQ-UHFFFAOYSA-N 0 2 507.593 4.624 50 0 KJAALN CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc(OCC)c1OCC ZINC000000997751 551595175 /nfs/dbraw/zinc/59/51/75/551595175.db2.gz YQMGQWQZWWICRD-UHFFFAOYSA-N 0 2 536.610 4.879 50 0 KJAALN O=S(=O)(CCSc1ccccc1NS(=O)(=O)c1ccc(F)cc1F)c1ccc(Cl)cc1 ZINC000001037574 551598910 /nfs/dbraw/zinc/59/89/10/551598910.db2.gz HBZOGKSQBLCTEU-UHFFFAOYSA-N 0 2 504.001 4.985 50 0 KJAALN COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1csc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1 ZINC000001039487 551598916 /nfs/dbraw/zinc/59/89/16/551598916.db2.gz NSQZGQCGQSGWBX-UHFFFAOYSA-N 0 2 512.968 4.593 50 0 KJAALN Cc1ccc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)c1 ZINC000001069326 551602510 /nfs/dbraw/zinc/60/25/10/551602510.db2.gz QOUHXAXPLJVVSZ-UHFFFAOYSA-N 0 2 501.449 4.729 50 0 KJAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4cccnc4)nc4ccc(Br)cc43)cc2)ncn1 ZINC000001074179 551603469 /nfs/dbraw/zinc/60/34/69/551603469.db2.gz FVDNPURCRXJHDQ-UHFFFAOYSA-N 0 2 591.447 4.911 50 0 KJAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4cc(Cl)cc(Cl)c4)CC3)cc21 ZINC000001127083 551614319 /nfs/dbraw/zinc/61/43/19/551614319.db2.gz JFLMLALBADHTDI-UHFFFAOYSA-N 0 2 523.417 4.685 50 0 KJAALN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c1 ZINC000001131895 551615924 /nfs/dbraw/zinc/61/59/24/551615924.db2.gz RRZDBPXVVKALOI-UHFFFAOYSA-N 0 2 517.412 4.612 50 0 KJAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4cccc5ccccc54)CC3)cc21 ZINC000001143204 551617628 /nfs/dbraw/zinc/61/76/28/551617628.db2.gz HUYBAIPVPMSTIX-UHFFFAOYSA-N 0 2 504.587 4.531 50 0 KJAALN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 ZINC000001146246 551618477 /nfs/dbraw/zinc/61/84/77/551618477.db2.gz AQNNQAHTZSVKCX-UHFFFAOYSA-N 0 2 531.439 4.921 50 0 KJAALN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(Cl)c3Cl)cc2)c1 ZINC000001146323 551618502 /nfs/dbraw/zinc/61/85/02/551618502.db2.gz NQBPMAXROLXUGC-UHFFFAOYSA-N 0 2 547.438 4.621 50 0 KJAALN COc1cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4)c(OC)c3)C2=O)c(OC)cc1Cl ZINC000001197857 551623051 /nfs/dbraw/zinc/62/30/51/551623051.db2.gz NDWNLZAHOHUNKC-WQRHYEAKSA-N 0 2 522.941 4.611 50 0 KJAALN COc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O ZINC000001242122 551630970 /nfs/dbraw/zinc/63/09/70/551630970.db2.gz SMDIBZMTIKMSKW-PPNCUWOSSA-N 0 2 529.574 4.585 50 0 KJAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(C[C@H]3CCCO3)c2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000001260823 551633602 /nfs/dbraw/zinc/63/36/02/551633602.db2.gz MLNMTRJNYHYVMF-HXUWFJFHSA-N 0 2 580.663 4.845 50 0 KJAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(C[C@@H]3CCCO3)c2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000001260824 551633574 /nfs/dbraw/zinc/63/35/74/551633574.db2.gz MLNMTRJNYHYVMF-FQEVSTJZSA-N 0 2 580.663 4.845 50 0 KJAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(C[C@H]3CCCO3)c2NS(=O)(=O)c2ccccc2)cc1 ZINC000001275378 551635437 /nfs/dbraw/zinc/63/54/37/551635437.db2.gz NLMGPLUNLWMVFP-HXUWFJFHSA-N 0 2 562.673 4.706 50 0 KJAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(C[C@@H]3CCCO3)c2NS(=O)(=O)c2ccccc2)cc1 ZINC000001275379 551635500 /nfs/dbraw/zinc/63/55/00/551635500.db2.gz NLMGPLUNLWMVFP-FQEVSTJZSA-N 0 2 562.673 4.706 50 0 KJAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NS(=O)(=O)c4ccc(NC(C)=O)cc4)nn32)cc1 ZINC000001287700 551636724 /nfs/dbraw/zinc/63/67/24/551636724.db2.gz KGYSGSCIUAZIDR-XMMPIXPASA-N 0 2 551.028 4.755 50 0 KJAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NS(=O)(=O)c4ccc(NC(C)=O)cc4)nn32)cc1 ZINC000001287701 551636748 /nfs/dbraw/zinc/63/67/48/551636748.db2.gz KGYSGSCIUAZIDR-DEOSSOPVSA-N 0 2 551.028 4.755 50 0 KJAALN COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000001415129 551666549 /nfs/dbraw/zinc/66/65/49/551666549.db2.gz QFELKFZNAXZXQK-SANMLTNESA-N 0 2 551.646 4.648 50 0 KJAALN COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000001415130 551666540 /nfs/dbraw/zinc/66/65/40/551666540.db2.gz QFELKFZNAXZXQK-AREMUKBSSA-N 0 2 551.646 4.648 50 0 KJAALN COCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000001826059 551709978 /nfs/dbraw/zinc/70/99/78/551709978.db2.gz IPEQXIYWZBVYBC-UHFFFAOYSA-N 0 2 564.689 4.871 50 0 KJAALN COCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccccc1 ZINC000001874682 551721255 /nfs/dbraw/zinc/72/12/55/551721255.db2.gz QCKIVASRGAFJEA-UHFFFAOYSA-N 0 2 550.662 4.563 50 0 KJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3C)cc2)nc(C)n1 ZINC000001876587 551722736 /nfs/dbraw/zinc/72/27/36/551722736.db2.gz UNOMPQBMTRMTOV-UHFFFAOYSA-N 0 2 565.725 4.718 50 0 KJAALN COC(=O)CCN(C(C)=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000001876743 551722719 /nfs/dbraw/zinc/72/27/19/551722719.db2.gz VJPIOSOYQDKDDQ-UHFFFAOYSA-N 0 2 554.028 4.744 50 0 KJAALN CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)s1 ZINC000001895780 551727559 /nfs/dbraw/zinc/72/75/59/551727559.db2.gz YRYMDGOXNKPTMA-UHFFFAOYSA-N 0 2 504.619 4.764 50 0 KJAALN COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(Br)cc4)cs3)cc2)nc(OC)n1 ZINC000001895849 551727598 /nfs/dbraw/zinc/72/75/98/551727598.db2.gz MNUUGDGTIXCBIP-UHFFFAOYSA-N 0 2 548.444 4.924 50 0 KJAALN COCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000001899516 551730259 /nfs/dbraw/zinc/73/02/59/551730259.db2.gz LRUJTIJVJZNLCT-UHFFFAOYSA-N 0 2 571.080 4.826 50 0 KJAALN CCOc1cc(/C=C2/N=C(c3cc(I)ccc3Cl)OC2=O)ccc1OC(C)=O ZINC000002067211 551745686 /nfs/dbraw/zinc/74/56/86/551745686.db2.gz QJKFQXICIYFTMQ-LZYBPNLTSA-N 0 2 511.699 4.613 50 0 KJAALN CCOc1cc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)ccc1OC(C)=O ZINC000002067212 551745676 /nfs/dbraw/zinc/74/56/76/551745676.db2.gz QJKFQXICIYFTMQ-PXNMLYILSA-N 0 2 511.699 4.613 50 0 KJAALN CCOC(=O)c1c(NC(=S)N[C@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000002067295 551745605 /nfs/dbraw/zinc/74/56/05/551745605.db2.gz YVEHDNADUDYTKZ-KRWDZBQOSA-N 0 2 524.879 4.809 50 0 KJAALN CCOC(=O)c1c(NC(=S)N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000002067296 551745661 /nfs/dbraw/zinc/74/56/61/551745661.db2.gz YVEHDNADUDYTKZ-QGZVFWFLSA-N 0 2 524.879 4.809 50 0 KJAALN COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccccc3C(=O)[O-])c2cc1OC ZINC000002091628 551758918 /nfs/dbraw/zinc/75/89/18/551758918.db2.gz JWORADFZMPTQNQ-UHFFFAOYSA-N 0 2 502.523 4.811 50 0 biogenic KJAALN COc1cc2ccnc(Cc3cc(OC)c(OC)cc3NS(=O)(=O)c3cccs3)c2cc1OC ZINC000002114983 551769234 /nfs/dbraw/zinc/76/92/34/551769234.db2.gz MLXQDCJLDXVYAT-UHFFFAOYSA-N 0 2 500.598 4.722 50 0 biogenic KJAALN O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1 ZINC000002135689 551773619 /nfs/dbraw/zinc/77/36/19/551773619.db2.gz AZBZNEZNCBXVDM-UHFFFAOYSA-N 0 2 508.650 4.589 50 0 KJAALN COc1cc2c(cc1OC)[C@@H](c1c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c1=O)N(C(C)=O)CC2 ZINC000002140291 551774938 /nfs/dbraw/zinc/77/49/38/551774938.db2.gz PMLKTFBDNKRBHD-SANMLTNESA-N 0 2 529.618 4.574 50 0 biogenic KJAALN COc1cc2c(cc1OC)[C@H](c1c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c1=O)N(C(C)=O)CC2 ZINC000002140294 551774924 /nfs/dbraw/zinc/77/49/24/551774924.db2.gz PMLKTFBDNKRBHD-AREMUKBSSA-N 0 2 529.618 4.574 50 0 biogenic KJAALN COC(=O)c1cc(OC)c(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000002214913 551794902 /nfs/dbraw/zinc/79/49/02/551794902.db2.gz LSNOWIUKXMTTGM-UHFFFAOYSA-N 0 2 528.974 4.631 50 0 KJAALN Cc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000002220432 551795967 /nfs/dbraw/zinc/79/59/67/551795967.db2.gz XUPFICUFELQUSG-UHFFFAOYSA-N 0 2 501.449 4.729 50 0 KJAALN Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000002238429 551798614 /nfs/dbraw/zinc/79/86/14/551798614.db2.gz GUWYFFAPQPDOCT-UHFFFAOYSA-N 0 2 514.654 4.665 50 0 KJAALN COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000002272566 551805317 /nfs/dbraw/zinc/80/53/17/551805317.db2.gz PBHBDGBULFUYPA-UHFFFAOYSA-N 0 2 515.389 4.954 50 0 KJAALN COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC ZINC000002304614 552090038 /nfs/dbraw/zinc/09/00/38/552090038.db2.gz FILZQRVNTWDZBD-UHFFFAOYSA-N 0 2 500.964 4.853 50 0 KJAALN CCOC(=O)c1c2nc3ccccc3nc2n(Cc2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000002312822 552091162 /nfs/dbraw/zinc/09/11/62/552091162.db2.gz PIWHJBCAMFMHRO-UHFFFAOYSA-N 0 2 500.580 4.919 50 0 KJAALN Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)c(C)c1 ZINC000002368744 552104820 /nfs/dbraw/zinc/10/48/20/552104820.db2.gz IBXDZNNQMHBCJG-UHFFFAOYSA-N 0 2 501.449 4.729 50 0 KJAALN CCOC(=O)c1c2nc3ccccc3nc2n(CCc2ccccc2)c1NS(=O)(=O)c1ccccc1 ZINC000002394692 552109669 /nfs/dbraw/zinc/10/96/69/552109669.db2.gz PSUFPCRRGYUHEW-UHFFFAOYSA-N 0 2 500.580 4.805 50 0 KJAALN O=S(=O)(Nc1ccccc1)c1cccc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1 ZINC000002468945 552124649 /nfs/dbraw/zinc/12/46/49/552124649.db2.gz DWXXUBWWFOORDN-UHFFFAOYSA-N 0 2 563.078 4.774 50 0 KJAALN COCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(F)cc1 ZINC000002595971 552134612 /nfs/dbraw/zinc/13/46/12/552134612.db2.gz NLDNJOPAMVNEQV-UHFFFAOYSA-N 0 2 568.652 4.702 50 0 KJAALN COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)CC1 ZINC000002632835 552140231 /nfs/dbraw/zinc/14/02/31/552140231.db2.gz UIWUKCMUUOXTIK-UHFFFAOYSA-N 0 2 526.467 4.827 50 0 KJAALN Cc1ccc(N(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002641549 552143311 /nfs/dbraw/zinc/14/33/11/552143311.db2.gz MNOLDASGEQYWND-UHFFFAOYSA-N 0 2 570.718 4.785 50 0 KJAALN CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)c1 ZINC000002649196 552145935 /nfs/dbraw/zinc/14/59/35/552145935.db2.gz LKGBBIBYICKBAC-UHFFFAOYSA-N 0 2 549.877 4.621 50 0 KJAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1 ZINC000002655230 552148577 /nfs/dbraw/zinc/14/85/77/552148577.db2.gz ZKNJHYVMEXCHKS-UHFFFAOYSA-N 0 2 589.120 4.597 50 0 KJAALN O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002656954 552149321 /nfs/dbraw/zinc/14/93/21/552149321.db2.gz XBLWKSXBLZLKJH-UHFFFAOYSA-N 0 2 538.636 4.515 50 0 KJAALN O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 ZINC000002739373 552171297 /nfs/dbraw/zinc/17/12/97/552171297.db2.gz LVUKPHDLKYFFCZ-UHFFFAOYSA-N 0 2 578.079 4.909 50 0 KJAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(COc4ccc(Br)cc4)cc3)cc2)ncn1 ZINC000002760232 552182151 /nfs/dbraw/zinc/18/21/51/552182151.db2.gz UBEISHBREAXNOB-UHFFFAOYSA-N 0 2 569.437 4.880 50 0 KJAALN 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/nfs/dbraw/zinc/37/43/50/552374350.db2.gz FBRDJNGUGHRITD-UHFFFAOYSA-N 0 2 584.108 4.971 50 0 KJAALN O=C(c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000003378344 552377102 /nfs/dbraw/zinc/37/71/02/552377102.db2.gz ZWZWFCGNYPYQAP-UHFFFAOYSA-N 0 2 554.477 4.542 50 0 KJAALN Cc1cccc(-n2nnnc2Sc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000003453887 552389366 /nfs/dbraw/zinc/38/93/66/552389366.db2.gz SCFGSVJGEWWCHX-UHFFFAOYSA-N 0 2 510.004 4.519 50 0 KJAALN CSc1ccc(CN(C)c2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000003455585 552389460 /nfs/dbraw/zinc/38/94/60/552389460.db2.gz YRYJGFROSHDZFM-UHFFFAOYSA-N 0 2 508.625 4.560 50 0 KJAALN CC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nc21 ZINC000003619802 552393196 /nfs/dbraw/zinc/39/31/96/552393196.db2.gz NTICRFFDJUDPJJ-UHFFFAOYSA-N 0 2 539.668 4.549 50 0 KJAALN COc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2cccc(Br)c2)c3=O)cc1OC ZINC000003630301 552397298 /nfs/dbraw/zinc/39/72/98/552397298.db2.gz BHTYIMNSUBTJBY-UHFFFAOYSA-N 0 2 526.412 4.766 50 0 KJAALN O=C(c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1)N1CCc2ccccc2C1 ZINC000003630302 552397319 /nfs/dbraw/zinc/39/73/19/552397319.db2.gz RJLWHAYHHKIWSA-UHFFFAOYSA-N 0 2 506.425 4.695 50 0 KJAALN COc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2cccc(Br)c2)c3=O)c(OC)c1 ZINC000003632206 552397744 /nfs/dbraw/zinc/39/77/44/552397744.db2.gz GIEIDZXGJDXHHJ-UHFFFAOYSA-N 0 2 526.412 4.766 50 0 KJAALN COc1ccc(OC)c(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2cccc(Br)c2)c3=O)c1 ZINC000003632208 552397727 /nfs/dbraw/zinc/39/77/27/552397727.db2.gz VOJGLDULTOEURY-UHFFFAOYSA-N 0 2 526.412 4.766 50 0 KJAALN COc1ccc(CCNC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2cccc(Br)c2)c3=O)cc1OC ZINC000003632223 552397757 /nfs/dbraw/zinc/39/77/57/552397757.db2.gz LSWVHUVINQKDBV-UHFFFAOYSA-N 0 2 554.466 4.860 50 0 KJAALN COc1cc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2cccc(Br)c2)c3=O)cc(OC)c1OC ZINC000003632224 552397733 /nfs/dbraw/zinc/39/77/33/552397733.db2.gz XCMIJTZJAPMHGB-UHFFFAOYSA-N 0 2 556.438 4.774 50 0 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CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000004522021 552462224 /nfs/dbraw/zinc/46/22/24/552462224.db2.gz MKTAORSCEDKPSZ-NRFANRHFSA-N 0 2 514.673 4.635 50 0 KJAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)N(C)c2ccccc2)cc1 ZINC000004628772 552469178 /nfs/dbraw/zinc/46/91/78/552469178.db2.gz ZWGPATIZZBMUKY-KRWDZBQOSA-N 0 2 561.454 4.857 50 0 KJAALN CCOC(=O)[C@@](O)(c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1)C(F)(F)F ZINC000004647556 552470813 /nfs/dbraw/zinc/47/08/13/552470813.db2.gz XPXATMMKDBLMQR-VWLOTQADSA-N 0 2 560.554 4.796 50 0 KJAALN CCCc1c(C(=O)OCC)[nH]c(C(=O)CCC(=O)c2[nH]c(C(=O)OCC)c(CCC)c2C(=O)OCC)c1C(=O)OCC ZINC000005844582 552510866 /nfs/dbraw/zinc/51/08/66/552510866.db2.gz XYXRQAAQUIONIT-UHFFFAOYSA-N 0 2 588.654 4.800 50 0 KJAALN Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000006038714 552520567 /nfs/dbraw/zinc/52/05/67/552520567.db2.gz HPRQZEYENKSTBQ-RCCKNPSSSA-N 0 2 524.649 4.723 50 0 KJAALN 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0 2 562.691 4.850 50 0 KJAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc3C2)cc1 ZINC000006144344 552546142 /nfs/dbraw/zinc/54/61/42/552546142.db2.gz KONFUMQZXXKPKV-SFHVURJKSA-N 0 2 587.492 4.779 50 0 KJAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)cc1 ZINC000006144345 552546068 /nfs/dbraw/zinc/54/60/68/552546068.db2.gz KONFUMQZXXKPKV-GOSISDBHSA-N 0 2 587.492 4.779 50 0 KJAALN CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)sc2c1CC[C@@H](C)C2 ZINC000006144436 552546409 /nfs/dbraw/zinc/54/64/09/552546409.db2.gz QCUKBPDKJTYNMM-OAHLLOKOSA-N 0 2 562.691 4.707 50 0 KJAALN CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)sc2c1CC[C@H](C)C2 ZINC000006144438 552546379 /nfs/dbraw/zinc/54/63/79/552546379.db2.gz QCUKBPDKJTYNMM-HNNXBMFYSA-N 0 2 562.691 4.707 50 0 KJAALN COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cc(Cl)ccc2Cl)c1C ZINC000006144679 552546999 /nfs/dbraw/zinc/54/69/99/552546999.db2.gz ODODEPSXWUDVTG-CQSZACIVSA-N 0 2 553.420 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Cc1ccc(CCNC(=O)c2cnc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3c2O)cc1 ZINC000006181418 552561566 /nfs/dbraw/zinc/56/15/66/552561566.db2.gz OAMILZIOVPXMTG-UHFFFAOYSA-N 0 2 529.540 4.629 50 0 KJAALN Cc1ccc(CCNC(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3c2=O)cc1 ZINC000006181418 552561564 /nfs/dbraw/zinc/56/15/64/552561564.db2.gz OAMILZIOVPXMTG-UHFFFAOYSA-N 0 2 529.540 4.629 50 0 KJAALN O=C(c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O)N1CCc2ccccc2C1 ZINC000006181420 552562065 /nfs/dbraw/zinc/56/20/65/552562065.db2.gz FICNQQBNPCMEKE-UHFFFAOYSA-N 0 2 527.524 4.546 50 0 KJAALN O=C(c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O)N1CCc2ccccc2C1 ZINC000006181420 552562062 /nfs/dbraw/zinc/56/20/62/552562062.db2.gz FICNQQBNPCMEKE-UHFFFAOYSA-N 0 2 527.524 4.546 50 0 KJAALN CN(Cc1ccccc1)C(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O ZINC000006181421 552562322 /nfs/dbraw/zinc/56/23/22/552562322.db2.gz FZTHXHPXUUGSBQ-UHFFFAOYSA-N 0 2 515.513 4.620 50 0 KJAALN CN(Cc1ccccc1)C(=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O ZINC000006181421 552562320 /nfs/dbraw/zinc/56/23/20/552562320.db2.gz FZTHXHPXUUGSBQ-UHFFFAOYSA-N 0 2 515.513 4.620 50 0 KJAALN Cc1cccc(CCNC(=O)c2cnc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3c2O)c1 ZINC000006181424 552562315 /nfs/dbraw/zinc/56/23/15/552562315.db2.gz BAAXQYMRNAKMOZ-UHFFFAOYSA-N 0 2 529.540 4.629 50 0 KJAALN Cc1cccc(CCNC(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3c2=O)c1 ZINC000006181424 552562313 /nfs/dbraw/zinc/56/23/13/552562313.db2.gz BAAXQYMRNAKMOZ-UHFFFAOYSA-N 0 2 529.540 4.629 50 0 KJAALN C[C@H](NC(=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O)c1ccc2c(c1)OCCO2 ZINC000006181426 552562105 /nfs/dbraw/zinc/56/21/05/552562105.db2.gz SNXUQFRMWBMIPE-HNNXBMFYSA-N 0 2 573.549 4.610 50 0 KJAALN C[C@H](NC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O)c1ccc2c(c1)OCCO2 ZINC000006181426 552562100 /nfs/dbraw/zinc/56/21/00/552562100.db2.gz SNXUQFRMWBMIPE-HNNXBMFYSA-N 0 2 573.549 4.610 50 0 KJAALN C[C@@H](NC(=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O)c1ccc2c(c1)OCCO2 ZINC000006181427 552562308 /nfs/dbraw/zinc/56/23/08/552562308.db2.gz SNXUQFRMWBMIPE-OAHLLOKOSA-N 0 2 573.549 4.610 50 0 KJAALN C[C@@H](NC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O)c1ccc2c(c1)OCCO2 ZINC000006181427 552562306 /nfs/dbraw/zinc/56/23/06/552562306.db2.gz SNXUQFRMWBMIPE-OAHLLOKOSA-N 0 2 573.549 4.610 50 0 KJAALN CSc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCCc4ccc(Cl)cc4)c(O)c3c2)c1 ZINC000006181430 552562360 /nfs/dbraw/zinc/56/23/60/552562360.db2.gz KKYCALPJHJMINP-UHFFFAOYSA-N 0 2 528.055 4.677 50 0 KJAALN CSc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCc4ccc(Cl)cc4)c(=O)c3c2)c1 ZINC000006181430 552562359 /nfs/dbraw/zinc/56/23/59/552562359.db2.gz KKYCALPJHJMINP-UHFFFAOYSA-N 0 2 528.055 4.677 50 0 KJAALN Cc1ccc(CCNC(=O)c2cnc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3c2O)cc1 ZINC000006181485 552562354 /nfs/dbraw/zinc/56/23/54/552562354.db2.gz GRJSQVXBVYJXCU-UHFFFAOYSA-N 0 2 510.015 4.572 50 0 KJAALN Cc1ccc(CCNC(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3c2=O)cc1 ZINC000006181485 552562351 /nfs/dbraw/zinc/56/23/51/552562351.db2.gz GRJSQVXBVYJXCU-UHFFFAOYSA-N 0 2 510.015 4.572 50 0 KJAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(C(C)C)cc3)cc2)s1 ZINC000006296369 552578863 /nfs/dbraw/zinc/57/88/63/552578863.db2.gz IMLRWXNCJUEBEP-VGOFMYFVSA-N 0 2 515.686 4.551 50 0 aggregator KJAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccco1 ZINC000006296379 1066405411 /nfs/dbraw/zinc/40/54/11/1066405411.db2.gz ULGQVFISVKTONR-XMHGGMMESA-N 0 2 573.450 4.709 50 0 KJAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)c(Br)c3)cc2)nc(OC)n1 ZINC000008400354 553004504 /nfs/dbraw/zinc/00/45/04/553004504.db2.gz ZLBBBLFFAGFMTB-UHFFFAOYSA-N 0 2 549.447 4.607 50 0 KJAALN O=C(CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008424499 553013718 /nfs/dbraw/zinc/01/37/18/553013718.db2.gz UNPVFRUNGXFLDN-AQTBWJFISA-N 0 2 549.055 4.662 50 0 KJAALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000008443361 553046394 /nfs/dbraw/zinc/04/63/94/553046394.db2.gz BMQWNPFCQMWSQL-RPXHZFJKSA-N 0 2 612.727 4.682 50 0 KJAALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000008443362 553046363 /nfs/dbraw/zinc/04/63/63/553046363.db2.gz BMQWNPFCQMWSQL-DMVFFGLYSA-N 0 2 612.727 4.682 50 0 KJAALN COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000008576247 553078026 /nfs/dbraw/zinc/07/80/26/553078026.db2.gz NYOKTNAFNJUIBS-UHFFFAOYSA-N 0 2 555.609 4.688 50 0 KJAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 ZINC000008576300 553078392 /nfs/dbraw/zinc/07/83/92/553078392.db2.gz IAVOVEAIMTVNME-UHFFFAOYSA-N 0 2 593.506 4.760 50 0 KJAALN CN(C(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O)C1CCCCC1 ZINC000008583463 553079503 /nfs/dbraw/zinc/07/95/03/553079503.db2.gz HPCNZTOLAPDYNV-UHFFFAOYSA-N 0 2 507.534 4.752 50 0 KJAALN CN(C(=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O)C1CCCCC1 ZINC000008583463 553079500 /nfs/dbraw/zinc/07/95/00/553079500.db2.gz HPCNZTOLAPDYNV-UHFFFAOYSA-N 0 2 507.534 4.752 50 0 KJAALN O=C(NCc1ccccc1)c1cc(C(=O)c2cc(Br)ccc2O)cn(Cc2ccccc2)c1=O ZINC000008693930 553118802 /nfs/dbraw/zinc/11/88/02/553118802.db2.gz DZZXGOZBESRZKI-UHFFFAOYSA-N 0 2 517.379 4.526 50 0 KJAALN COc1ccc(CCNC(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cn(CCc3ccc(OC)cc3)c2=O)cc1 ZINC000008693936 553118871 /nfs/dbraw/zinc/11/88/71/553118871.db2.gz VOSDCXIGZXJJMU-UHFFFAOYSA-N 0 2 561.034 4.671 50 0 aggregator KJAALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=C(NCc1ccccc1Cl)Nc1ccccc1 ZINC000008757673 553136771 /nfs/dbraw/zinc/13/67/71/553136771.db2.gz LFXGFNDICJCIQS-MRCUWXFGSA-N 0 2 525.790 4.799 50 0 KJAALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=C(NCc1ccccc1Br)Nc1ccccc1 ZINC000008757681 553136863 /nfs/dbraw/zinc/13/68/63/553136863.db2.gz YLXHNAVNNAKXGX-MRCUWXFGSA-N 0 2 525.790 4.799 50 0 KJAALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=C(NCc1ccccc1Br)Nc1ccccc1 ZINC000008757701 553136851 /nfs/dbraw/zinc/13/68/51/553136851.db2.gz PZCBFHSXBYODGL-MRCUWXFGSA-N 0 2 570.241 4.908 50 0 KJAALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=C(NCc1ccccc1)Nc1ccccc1Cl ZINC000008757712 553136858 /nfs/dbraw/zinc/13/68/58/553136858.db2.gz BZCGWQVNAVVLBS-MRCUWXFGSA-N 0 2 525.790 4.799 50 0 KJAALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=C(NCc1cccc(F)c1)Nc1ccccc1Cl ZINC000008757713 553136765 /nfs/dbraw/zinc/13/67/65/553136765.db2.gz WAUBZXPQMYVBQW-MRCUWXFGSA-N 0 2 543.780 4.938 50 0 KJAALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=C(NCc1ccc(F)cc1)Nc1ccccc1Cl ZINC000008757718 553136824 /nfs/dbraw/zinc/13/68/24/553136824.db2.gz GHGXSAUWUSGOJD-MRCUWXFGSA-N 0 2 543.780 4.938 50 0 KJAALN COc1ccccc1CNC(Nc1ccccc1Cl)=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000008757721 553136783 /nfs/dbraw/zinc/13/67/83/553136783.db2.gz OLAYHGRJFUIYOU-DQRAZIAOSA-N 0 2 555.816 4.807 50 0 KJAALN COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCCCSC4CCCCC4)c(O)c3c2)c1 ZINC000008813192 553150601 /nfs/dbraw/zinc/15/06/01/553150601.db2.gz QGGBONNOLCEFTM-UHFFFAOYSA-N 0 2 529.684 4.523 50 0 KJAALN COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCCSC4CCCCC4)c(=O)c3c2)c1 ZINC000008813192 553150600 /nfs/dbraw/zinc/15/06/00/553150600.db2.gz QGGBONNOLCEFTM-UHFFFAOYSA-N 0 2 529.684 4.523 50 0 KJAALN Cc1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C ZINC000009111403 553210588 /nfs/dbraw/zinc/21/05/88/553210588.db2.gz MDBCXZZVFCUBIM-UHFFFAOYSA-N 0 2 521.002 4.625 50 0 KJAALN Cc1nc2ccc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2s1 ZINC000009111559 553210584 /nfs/dbraw/zinc/21/05/84/553210584.db2.gz MBIZYPYBQOVFIS-UHFFFAOYSA-N 0 2 505.581 4.864 50 0 KJAALN O=C(Nc1ccccc1)[C@H]1C(=C(O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009380248 553251711 /nfs/dbraw/zinc/25/17/11/553251711.db2.gz KXWUYCXYCYLHPR-KUYWTNKVSA-N 0 2 501.542 4.892 50 0 KJAALN O=C(Nc1ccccc1)[C@H]1C(=C(O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000009380249 553251690 /nfs/dbraw/zinc/25/16/90/553251690.db2.gz KXWUYCXYCYLHPR-VFJZKXQJSA-N 0 2 501.542 4.892 50 0 KJAALN COc1cc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)ccc1O ZINC000009409775 553257177 /nfs/dbraw/zinc/25/71/77/553257177.db2.gz JHDLIQMEODEINT-IBGZPJMESA-N 0 2 520.929 4.584 50 0 KJAALN COc1cc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)ccc1O ZINC000009409776 553257199 /nfs/dbraw/zinc/25/71/99/553257199.db2.gz JHDLIQMEODEINT-LJQANCHMSA-N 0 2 520.929 4.584 50 0 KJAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@H](c3ccccc3)C2)cc1 ZINC000009432261 553262238 /nfs/dbraw/zinc/26/22/38/553262238.db2.gz CDULYYAHMIYNMX-DHLKQENFSA-N 0 2 512.591 4.902 50 0 KJAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000009432262 553262172 /nfs/dbraw/zinc/26/21/72/553262172.db2.gz CDULYYAHMIYNMX-RDGATRHJSA-N 0 2 512.591 4.902 50 0 KJAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@H](c3ccccc3)C2)cc1 ZINC000009432263 553262253 /nfs/dbraw/zinc/26/22/53/553262253.db2.gz CDULYYAHMIYNMX-WIOPSUGQSA-N 0 2 512.591 4.902 50 0 KJAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000009432264 553262138 /nfs/dbraw/zinc/26/21/38/553262138.db2.gz CDULYYAHMIYNMX-RCZVLFRGSA-N 0 2 512.591 4.902 50 0 KJAALN COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)c(C)c4)cs3)cc2)nc(OC)n1 ZINC000009601667 553286792 /nfs/dbraw/zinc/28/67/92/553286792.db2.gz VJKLOGKIZJAPEH-UHFFFAOYSA-N 0 2 501.565 4.609 50 0 KJAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000009679350 553296417 /nfs/dbraw/zinc/29/64/17/553296417.db2.gz PWIVKGNJYTVEQH-AREMUKBSSA-N 0 2 511.534 4.798 50 0 KJAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000009679352 553296260 /nfs/dbraw/zinc/29/62/60/553296260.db2.gz PWIVKGNJYTVEQH-SANMLTNESA-N 0 2 511.534 4.798 50 0 KJAALN CC(=O)Nc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(NC(C)=O)cc3)c3cccc4c3c2SC4=O)cc1 ZINC000011024160 553338408 /nfs/dbraw/zinc/33/84/08/553338408.db2.gz YTAKKSLCXPULIY-UHFFFAOYSA-N 0 2 610.695 4.604 50 0 KJAALN COc1ccc(-c2cn3c(C)c(C(=O)Nc4ccc(S(=O)(=O)Nc5nccs5)cc4)sc3n2)cc1 ZINC000011758020 553341729 /nfs/dbraw/zinc/34/17/29/553341729.db2.gz WIGUBZXNXFGYJI-UHFFFAOYSA-N 0 2 525.637 4.889 50 0 KJAALN CCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc(=O)c-3c2O)cc1 ZINC000011865731 553346807 /nfs/dbraw/zinc/34/68/07/553346807.db2.gz XCPSYYGVXBFPTC-HNNXBMFYSA-N 0 2 527.526 4.676 50 0 biogenic KJAALN CCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc(O)c3c2=O)cc1 ZINC000011865731 553346804 /nfs/dbraw/zinc/34/68/04/553346804.db2.gz XCPSYYGVXBFPTC-HNNXBMFYSA-N 0 2 527.526 4.676 50 0 biogenic KJAALN COc1ccc(-c2cn3c(C(=O)Nc4ccc(S(=O)(=O)Nc5nccs5)cc4)csc3n2)cc1 ZINC000011902251 553348553 /nfs/dbraw/zinc/34/85/53/553348553.db2.gz ZKINKAJBRNWNLS-UHFFFAOYSA-N 0 2 511.610 4.581 50 0 KJAALN COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccccc2)c1 ZINC000012112473 553351461 /nfs/dbraw/zinc/35/14/61/553351461.db2.gz APMSNWIFZJASPC-UHFFFAOYSA-N 0 2 509.609 4.658 50 0 KJAALN COc1ccc(OC)c(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)c1 ZINC000012112473 553351460 /nfs/dbraw/zinc/35/14/60/553351460.db2.gz APMSNWIFZJASPC-UHFFFAOYSA-N 0 2 509.609 4.658 50 0 KJAALN COc1cc(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccccc2)cc(OC)c1 ZINC000012112490 553351507 /nfs/dbraw/zinc/35/15/07/553351507.db2.gz QLVLMSUYTBLRDZ-UHFFFAOYSA-N 0 2 509.609 4.658 50 0 KJAALN COc1cc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)cc(OC)c1 ZINC000012112490 553351506 /nfs/dbraw/zinc/35/15/06/553351506.db2.gz QLVLMSUYTBLRDZ-UHFFFAOYSA-N 0 2 509.609 4.658 50 0 KJAALN Cc1ccc2c(c1)N(C(=O)CSc1nc(-c3ccccc3)[nH]c1S(=O)(=O)c1ccccc1)CCO2 ZINC000012112494 553351465 /nfs/dbraw/zinc/35/14/65/553351465.db2.gz SVFZCFXXFRYEOA-UHFFFAOYSA-N 0 2 505.621 4.736 50 0 KJAALN Cc1ccc2c(c1)N(C(=O)CSc1[nH]c(-c3ccccc3)nc1S(=O)(=O)c1ccccc1)CCO2 ZINC000012112494 553351464 /nfs/dbraw/zinc/35/14/64/553351464.db2.gz SVFZCFXXFRYEOA-UHFFFAOYSA-N 0 2 505.621 4.736 50 0 KJAALN COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccc(C)cc3)[nH]c2S(=O)(=O)c2ccccc2)c1 ZINC000012112517 553351457 /nfs/dbraw/zinc/35/14/57/553351457.db2.gz SVBJXOZTQJFXFC-UHFFFAOYSA-N 0 2 523.636 4.966 50 0 KJAALN COc1ccc(OC)c(NC(=O)CSc2[nH]c(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccccc2)c1 ZINC000012112517 553351456 /nfs/dbraw/zinc/35/14/56/553351456.db2.gz SVBJXOZTQJFXFC-UHFFFAOYSA-N 0 2 523.636 4.966 50 0 KJAALN COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000012112523 553351483 /nfs/dbraw/zinc/35/14/83/553351483.db2.gz IIHFBMIJFXCIOM-UHFFFAOYSA-N 0 2 521.620 4.735 50 0 KJAALN COC(=O)c1ccccc1NC(=O)CSc1[nH]c(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccccc1 ZINC000012112523 553351482 /nfs/dbraw/zinc/35/14/82/553351482.db2.gz IIHFBMIJFXCIOM-UHFFFAOYSA-N 0 2 521.620 4.735 50 0 KJAALN COc1cc(NC(=O)CSc2nc(-c3ccc(C)cc3)[nH]c2S(=O)(=O)c2ccccc2)cc(OC)c1 ZINC000012112533 553351470 /nfs/dbraw/zinc/35/14/70/553351470.db2.gz HLHKDESQTPQTEL-UHFFFAOYSA-N 0 2 523.636 4.966 50 0 KJAALN COc1cc(NC(=O)CSc2[nH]c(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccccc2)cc(OC)c1 ZINC000012112533 553351469 /nfs/dbraw/zinc/35/14/69/553351469.db2.gz HLHKDESQTPQTEL-UHFFFAOYSA-N 0 2 523.636 4.966 50 0 KJAALN COc1cccc(CNC(=O)CSc2nc(-c3ccc(C)cc3)[nH]c2S(=O)(=O)c2ccccc2)c1 ZINC000012252253 553355690 /nfs/dbraw/zinc/35/56/90/553355690.db2.gz WMXQBSPOVGPORJ-UHFFFAOYSA-N 0 2 507.637 4.635 50 0 KJAALN COc1cccc(CNC(=O)CSc2[nH]c(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccccc2)c1 ZINC000012252253 553355688 /nfs/dbraw/zinc/35/56/88/553355688.db2.gz WMXQBSPOVGPORJ-UHFFFAOYSA-N 0 2 507.637 4.635 50 0 KJAALN Cc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012252290 553355611 /nfs/dbraw/zinc/35/56/11/553355611.db2.gz DWMSHCWRADERHE-UHFFFAOYSA-N 0 2 507.593 4.677 50 0 KJAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3ccc4c(c3)OCO4)[nH]2)cc1 ZINC000012252290 553355609 /nfs/dbraw/zinc/35/56/09/553355609.db2.gz DWMSHCWRADERHE-UHFFFAOYSA-N 0 2 507.593 4.677 50 0 KJAALN COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)[nH]c2S(=O)(=O)c2ccccc2)cc1 ZINC000012252341 553355542 /nfs/dbraw/zinc/35/55/42/553355542.db2.gz LHEURVRBGMVYGH-UHFFFAOYSA-N 0 2 521.620 4.735 50 0 KJAALN COC(=O)c1ccc(NC(=O)CSc2[nH]c(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccccc2)cc1 ZINC000012252341 553355541 /nfs/dbraw/zinc/35/55/41/553355541.db2.gz LHEURVRBGMVYGH-UHFFFAOYSA-N 0 2 521.620 4.735 50 0 KJAALN COc1ccc(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000012252404 553355556 /nfs/dbraw/zinc/35/55/56/553355556.db2.gz CFDPYGOPTRDYDW-UHFFFAOYSA-N 0 2 523.636 4.966 50 0 KJAALN COc1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000012252404 553355554 /nfs/dbraw/zinc/35/55/54/553355554.db2.gz CFDPYGOPTRDYDW-UHFFFAOYSA-N 0 2 523.636 4.966 50 0 KJAALN COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccc(C)cc2)c1 ZINC000012252612 553355651 /nfs/dbraw/zinc/35/56/51/553355651.db2.gz JOOFPONHTIPCTJ-UHFFFAOYSA-N 0 2 523.636 4.966 50 0 KJAALN COc1ccc(OC)c(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)c1 ZINC000012252612 553355649 /nfs/dbraw/zinc/35/56/49/553355649.db2.gz JOOFPONHTIPCTJ-UHFFFAOYSA-N 0 2 523.636 4.966 50 0 KJAALN COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccc(C)cc1 ZINC000012252723 553355568 /nfs/dbraw/zinc/35/55/68/553355568.db2.gz IIDFUVHRPCBBBN-UHFFFAOYSA-N 0 2 521.620 4.735 50 0 KJAALN COC(=O)c1ccccc1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 ZINC000012252723 553355567 /nfs/dbraw/zinc/35/55/67/553355567.db2.gz IIDFUVHRPCBBBN-UHFFFAOYSA-N 0 2 521.620 4.735 50 0 KJAALN COc1cc(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1 ZINC000012252870 553355597 /nfs/dbraw/zinc/35/55/97/553355597.db2.gz KAYOREMYXRNVJX-UHFFFAOYSA-N 0 2 523.636 4.966 50 0 KJAALN COc1cc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1 ZINC000012252870 553355594 /nfs/dbraw/zinc/35/55/94/553355594.db2.gz KAYOREMYXRNVJX-UHFFFAOYSA-N 0 2 523.636 4.966 50 0 KJAALN COc1cccc(CNC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccc(C)cc2)c1 ZINC000012252909 553355930 /nfs/dbraw/zinc/35/59/30/553355930.db2.gz AUXPZFQRRNYCGR-UHFFFAOYSA-N 0 2 507.637 4.635 50 0 KJAALN COc1cccc(CNC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)c1 ZINC000012252909 553355929 /nfs/dbraw/zinc/35/59/29/553355929.db2.gz AUXPZFQRRNYCGR-UHFFFAOYSA-N 0 2 507.637 4.635 50 0 KJAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000012252943 553355922 /nfs/dbraw/zinc/35/59/22/553355922.db2.gz IESNQAPVSLPQES-UHFFFAOYSA-N 0 2 507.593 4.677 50 0 KJAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000012252943 553355921 /nfs/dbraw/zinc/35/59/21/553355921.db2.gz IESNQAPVSLPQES-UHFFFAOYSA-N 0 2 507.593 4.677 50 0 KJAALN COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012252979 553355913 /nfs/dbraw/zinc/35/59/13/553355913.db2.gz QJWATAMPYKDPSX-UHFFFAOYSA-N 0 2 521.620 4.735 50 0 KJAALN COC(=O)c1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012252979 553355912 /nfs/dbraw/zinc/35/59/12/553355912.db2.gz QJWATAMPYKDPSX-UHFFFAOYSA-N 0 2 521.620 4.735 50 0 KJAALN CCCOc1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)c(OCCC)c1 ZINC000012311890 553357930 /nfs/dbraw/zinc/35/79/30/553357930.db2.gz XLMGXJSGPCRJLO-WFXMLNOXSA-N 0 2 502.580 4.595 50 0 KJAALN CCCOc1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)c(OCCC)c1 ZINC000012311892 553357933 /nfs/dbraw/zinc/35/79/33/553357933.db2.gz XLMGXJSGPCRJLO-BBTUJRGHSA-N 0 2 502.580 4.595 50 0 KJAALN CCOC(=O)c1c(NS(=O)(=O)c2ccc(-n3c(=O)c(C(C)C)c(C)n3C)cc2)sc2c1CCCC2 ZINC000012413909 553364669 /nfs/dbraw/zinc/36/46/69/553364669.db2.gz FNSOGMSKDGGSJC-UHFFFAOYSA-N 0 2 517.673 4.526 50 0 KJAALN COc1cc(OC)c(S(=O)(=O)Nc2c(C)cccc2C)cc1S(=O)(=O)Nc1c(C)cccc1C ZINC000012462944 553367283 /nfs/dbraw/zinc/36/72/83/553367283.db2.gz XQWWBELYXYUSCM-UHFFFAOYSA-N 0 2 504.630 4.539 50 0 KJAALN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000012546632 553391545 /nfs/dbraw/zinc/39/15/45/553391545.db2.gz STVWPTYLJNGVHM-UHFFFAOYSA-N 0 2 524.668 4.546 50 0 KJAALN COc1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N3CCCC3)c1)oc1ccccc12 ZINC000012546651 553391897 /nfs/dbraw/zinc/39/18/97/553391897.db2.gz ZGXYLPKYUTXEJP-KRWDZBQOSA-N 0 2 522.579 4.563 50 0 KJAALN COc1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N3CCCC3)c1)oc1ccccc12 ZINC000012546652 553391880 /nfs/dbraw/zinc/39/18/80/553391880.db2.gz ZGXYLPKYUTXEJP-QGZVFWFLSA-N 0 2 522.579 4.563 50 0 KJAALN COc1cccc([C@@H]2NC(=O)N(Cc3ccccc3)[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)c1OC ZINC000012558517 553393722 /nfs/dbraw/zinc/39/37/22/553393722.db2.gz KPJUWBVQVFMEQP-SKPFHBQLSA-N 0 2 520.529 4.782 50 0 KJAALN COc1cccc([C@@H]2NC(=O)N(Cc3ccccc3)[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)c1OC ZINC000012558521 553393669 /nfs/dbraw/zinc/39/36/69/553393669.db2.gz KPJUWBVQVFMEQP-MZLICYQSSA-N 0 2 520.529 4.782 50 0 KJAALN CCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)cc(=O)c-3c2O)cc1 ZINC000012654751 553410407 /nfs/dbraw/zinc/41/04/07/553410407.db2.gz XCPSYYGVXBFPTC-OAHLLOKOSA-N 0 2 527.526 4.676 50 0 KJAALN CCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)cc(O)c3c2=O)cc1 ZINC000012654751 553410405 /nfs/dbraw/zinc/41/04/05/553410405.db2.gz XCPSYYGVXBFPTC-OAHLLOKOSA-N 0 2 527.526 4.676 50 0 KJAALN O=C(NCc1ccc(Cl)c(Cl)c1)c1cc(I)cc(I)c1O ZINC000012956265 553429755 /nfs/dbraw/zinc/42/97/55/553429755.db2.gz ARGOXJQNHKFYCY-UHFFFAOYSA-N 0 2 547.945 4.838 50 0 KJAALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000013014753 553432822 /nfs/dbraw/zinc/43/28/22/553432822.db2.gz XZRKZTXNEKNSQB-GOSISDBHSA-N 0 2 513.641 4.723 50 0 KJAALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000013014757 553432797 /nfs/dbraw/zinc/43/27/97/553432797.db2.gz XZRKZTXNEKNSQB-SFHVURJKSA-N 0 2 513.641 4.723 50 0 KJAALN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc(CN2CCOCC2)nc2sc3c(c21)CCCC3 ZINC000013126333 553449709 /nfs/dbraw/zinc/44/97/09/553449709.db2.gz KTWLXSISZFNCRI-UHFFFAOYSA-N 0 2 514.717 4.809 50 0 KJAALN O=C(COC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O)N(Cc1ccccc1)Cc1ccccc1 ZINC000013146076 553455116 /nfs/dbraw/zinc/45/51/16/553455116.db2.gz VCHJXJOTJMAPTM-UHFFFAOYSA-N 0 2 509.484 4.983 50 0 KJAALN CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 ZINC000014210642 553506390 /nfs/dbraw/zinc/50/63/90/553506390.db2.gz QJFSABGVXDWMIW-UHFFFAOYSA-N 0 2 568.542 4.705 50 0 fda KJAALN CCc1nnc(NS(=O)(=O)c2ccc(-n3c(=S)[nH]nc3C34CC5CC(CC(C5)C3)C4)cc2)s1 ZINC000015021579 553526686 /nfs/dbraw/zinc/52/66/86/553526686.db2.gz IRIKHPXYFDGJSX-UHFFFAOYSA-N 0 2 502.691 4.612 50 0 KJAALN O=C(N=c1ccn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1)c1ccccc1Cl ZINC000015978923 553548191 /nfs/dbraw/zinc/54/81/91/553548191.db2.gz HAFHUXCHCZPUHV-UHFFFAOYSA-N 0 2 515.982 4.616 50 0 KJAALN CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccccc2C(F)(F)F)c1 ZINC000015979713 553548321 /nfs/dbraw/zinc/54/83/21/553548321.db2.gz JRHBZHJWTISSLB-UHFFFAOYSA-N 0 2 514.547 4.730 50 0 KJAALN Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(N4CCOCC4)cc3)nc2c1 ZINC000016348360 553560889 /nfs/dbraw/zinc/56/08/89/553560889.db2.gz VSGWLAPEBAPFPE-UHFFFAOYSA-N 0 2 510.019 4.973 50 0 KJAALN Cc1cccc(-n2[nH]c(-c3ccccc3)c(C=C3NC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)c2=O)c1C ZINC000016534181 553567494 /nfs/dbraw/zinc/56/74/94/553567494.db2.gz WXXYTWQSCJXTHN-HAHDFKILSA-N 0 2 509.522 4.863 50 0 KJAALN Cc1cccc(N2N=C(c3ccccc3)C(C=C3NC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)C2=O)c1C ZINC000016534181 553567492 /nfs/dbraw/zinc/56/74/92/553567492.db2.gz WXXYTWQSCJXTHN-HAHDFKILSA-N 0 2 509.522 4.863 50 0 KJAALN CCCOc1c(Cl)cc(C(=O)NCc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Cl ZINC000016752577 553580896 /nfs/dbraw/zinc/58/08/96/553580896.db2.gz GXXNVOZIDIMYKU-UHFFFAOYSA-N 0 2 500.429 4.970 50 0 KJAALN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(Cc3ccc(Cl)cc3)c(=O)[nH]1)CCCC2 ZINC000016806790 553583495 /nfs/dbraw/zinc/58/34/95/553583495.db2.gz PGQFFIDIMKQBGJ-UHFFFAOYSA-N 0 2 519.048 4.669 50 0 KJAALN Cn1c(=O)c(C(c2cccc(Br)c2)c2c(O)c3ccccc3n(C)c2=O)c(O)c2ccccc21 ZINC000018200947 553610228 /nfs/dbraw/zinc/61/02/28/553610228.db2.gz KJGMXGLFDWYAGW-UHFFFAOYSA-N 0 2 517.379 4.744 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000020134600 553592995 /nfs/dbraw/zinc/59/29/95/553592995.db2.gz OWBZUMGMCUJAGB-LOSJGSFVSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000020134603 553592984 /nfs/dbraw/zinc/59/29/84/553592984.db2.gz OWBZUMGMCUJAGB-JWQCQUIFSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000020134606 553592955 /nfs/dbraw/zinc/59/29/55/553592955.db2.gz OWBZUMGMCUJAGB-DQEYMECFSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000020134609 553592978 /nfs/dbraw/zinc/59/29/78/553592978.db2.gz OWBZUMGMCUJAGB-RPBOFIJWSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2OC)=NC1=O ZINC000020134651 553592946 /nfs/dbraw/zinc/59/29/46/553592946.db2.gz CVEIITPZOIKSHL-RDGATRHJSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2OC)=NC1=O ZINC000020134654 553592989 /nfs/dbraw/zinc/59/29/89/553592989.db2.gz CVEIITPZOIKSHL-RCZVLFRGSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccccc2OC)=NC1=O ZINC000020134657 553592870 /nfs/dbraw/zinc/59/28/70/553592870.db2.gz CVEIITPZOIKSHL-DHLKQENFSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccccc2OC)=NC1=O ZINC000020134661 553592890 /nfs/dbraw/zinc/59/28/90/553592890.db2.gz CVEIITPZOIKSHL-WIOPSUGQSA-N 0 2 514.607 4.882 50 0 KJAALN COC(=O)c1c2c(sc1NC(=S)Nc1ccc(S(=O)(=O)Nc3cc(C)on3)cc1)CCCCC2 ZINC000020356904 553642236 /nfs/dbraw/zinc/64/22/36/553642236.db2.gz ISSKBKHAEBBLOM-UHFFFAOYSA-N 0 2 520.658 4.710 50 0 KJAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1 ZINC000020491125 553664022 /nfs/dbraw/zinc/66/40/22/553664022.db2.gz UYLYIKKUSANBTQ-WIOPSUGQSA-N 0 2 512.591 4.902 50 0 KJAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1 ZINC000020491127 553663989 /nfs/dbraw/zinc/66/39/89/553663989.db2.gz UYLYIKKUSANBTQ-RCZVLFRGSA-N 0 2 512.591 4.902 50 0 KJAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1 ZINC000020491129 553664307 /nfs/dbraw/zinc/66/43/07/553664307.db2.gz UYLYIKKUSANBTQ-DHLKQENFSA-N 0 2 512.591 4.902 50 0 KJAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1 ZINC000020491131 553664329 /nfs/dbraw/zinc/66/43/29/553664329.db2.gz UYLYIKKUSANBTQ-RDGATRHJSA-N 0 2 512.591 4.902 50 0 KJAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000020491189 553664371 /nfs/dbraw/zinc/66/43/71/553664371.db2.gz DZCRGIRXTSNKHK-RPBOFIJWSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000020491191 553664350 /nfs/dbraw/zinc/66/43/50/553664350.db2.gz DZCRGIRXTSNKHK-JWQCQUIFSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000020491193 553664505 /nfs/dbraw/zinc/66/45/05/553664505.db2.gz DZCRGIRXTSNKHK-DQEYMECFSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000020491195 553664419 /nfs/dbraw/zinc/66/44/19/553664419.db2.gz DZCRGIRXTSNKHK-LOSJGSFVSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(OC)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491206 553664444 /nfs/dbraw/zinc/66/44/44/553664444.db2.gz QSFSEVMCKXPRIN-JWQCQUIFSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(OC)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491208 553664318 /nfs/dbraw/zinc/66/43/18/553664318.db2.gz QSFSEVMCKXPRIN-RPBOFIJWSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(OC)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491210 553664359 /nfs/dbraw/zinc/66/43/59/553664359.db2.gz QSFSEVMCKXPRIN-LOSJGSFVSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(OC)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491212 553664433 /nfs/dbraw/zinc/66/44/33/553664433.db2.gz QSFSEVMCKXPRIN-DQEYMECFSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4OC)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491238 553664838 /nfs/dbraw/zinc/66/48/38/553664838.db2.gz UHICXHRWOACHRL-ILBGXUMGSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4OC)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491240 553664857 /nfs/dbraw/zinc/66/48/57/553664857.db2.gz UHICXHRWOACHRL-NOZRDPDXSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4OC)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491242 553664871 /nfs/dbraw/zinc/66/48/71/553664871.db2.gz UHICXHRWOACHRL-UKILVPOCSA-N 0 2 514.607 4.882 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4OC)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491244 553664764 /nfs/dbraw/zinc/66/47/64/553664764.db2.gz UHICXHRWOACHRL-ZCYQVOJMSA-N 0 2 514.607 4.882 50 0 KJAALN C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000020572300 553674539 /nfs/dbraw/zinc/67/45/39/553674539.db2.gz IVOBRLADKBXXIY-CYBMUJFWSA-N 0 2 501.026 4.871 50 0 KJAALN C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000020572301 553674532 /nfs/dbraw/zinc/67/45/32/553674532.db2.gz IVOBRLADKBXXIY-ZDUSSCGKSA-N 0 2 501.026 4.871 50 0 KJAALN O=C(c1ccc2c(c1)[nH]c(=S)n(CCc1c[nH]c3ccccc13)c2=O)N1CCN(c2ccccc2)CC1 ZINC000020643496 553683602 /nfs/dbraw/zinc/68/36/02/553683602.db2.gz QEELXKJPSBXNGM-UHFFFAOYSA-N 0 2 509.635 4.745 50 0 KJAALN CCN(CCCNC(=O)CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)c1cccc(C)c1 ZINC000020644399 553684357 /nfs/dbraw/zinc/68/43/57/553684357.db2.gz GLCMEICRKRZKTI-UHFFFAOYSA-N 0 2 510.660 4.689 50 0 KJAALN Cc1ccc(Cl)cc1N1CCN(C(=O)CCCCCn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)CC1 ZINC000020644424 553684705 /nfs/dbraw/zinc/68/47/05/553684705.db2.gz LEROASQOKRANTF-UHFFFAOYSA-N 0 2 529.062 4.659 50 0 KJAALN O=C(c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1)N1CCC(Cc2ccccc2)CC1 ZINC000020644472 553684579 /nfs/dbraw/zinc/68/45/79/553684579.db2.gz PKTFOSAUQWAYLH-UHFFFAOYSA-N 0 2 513.619 4.931 50 0 KJAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2cc1OCC ZINC000020644646 553684686 /nfs/dbraw/zinc/68/46/86/553684686.db2.gz SPTJCZRMQUHLRS-UHFFFAOYSA-N 0 2 531.078 4.639 50 0 KJAALN COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(CCC2=CCCCC2)c3=O)CC1 ZINC000020645616 553685002 /nfs/dbraw/zinc/68/50/02/553685002.db2.gz LBRBMSDDHNIAHY-UHFFFAOYSA-N 0 2 504.656 4.921 50 0 KJAALN O=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[n-]c2c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020645618 553684994 /nfs/dbraw/zinc/68/49/94/553684994.db2.gz VOQHGRYONNZIIM-UHFFFAOYSA-N 0 2 505.043 4.719 50 0 KJAALN COc1ccccc1Cn1c(=O)c2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2[nH]c1=S ZINC000020645628 553685054 /nfs/dbraw/zinc/68/50/54/553685054.db2.gz HNTFFWSCAWQDFJ-UHFFFAOYSA-N 0 2 521.042 4.732 50 0 KJAALN COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc(Cl)cc2)c3=O)CC1 ZINC000020645630 553685030 /nfs/dbraw/zinc/68/50/30/553685030.db2.gz AWVVRDAMAOLZQF-UHFFFAOYSA-N 0 2 521.042 4.732 50 0 KJAALN C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O ZINC000020726456 553690232 /nfs/dbraw/zinc/69/02/32/553690232.db2.gz IVHDPUCURXTLBA-VLIAUNLRSA-N 0 2 507.534 4.656 50 0 KJAALN C[C@@H]1CCCC[C@@H]1NC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O ZINC000020726456 553690229 /nfs/dbraw/zinc/69/02/29/553690229.db2.gz IVHDPUCURXTLBA-VLIAUNLRSA-N 0 2 507.534 4.656 50 0 KJAALN C[C@H]1CCCC[C@@H]1NC(=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O ZINC000020726462 553690355 /nfs/dbraw/zinc/69/03/55/553690355.db2.gz IVHDPUCURXTLBA-XOBRGWDASA-N 0 2 507.534 4.656 50 0 KJAALN C[C@H]1CCCC[C@@H]1NC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O ZINC000020726462 553690353 /nfs/dbraw/zinc/69/03/53/553690353.db2.gz IVHDPUCURXTLBA-XOBRGWDASA-N 0 2 507.534 4.656 50 0 KJAALN C[C@@H]1CCCC[C@H]1NC(=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O ZINC000020726466 553690219 /nfs/dbraw/zinc/69/02/19/553690219.db2.gz IVHDPUCURXTLBA-JLTOFOAXSA-N 0 2 507.534 4.656 50 0 KJAALN C[C@@H]1CCCC[C@H]1NC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O ZINC000020726466 553690216 /nfs/dbraw/zinc/69/02/16/553690216.db2.gz IVHDPUCURXTLBA-JLTOFOAXSA-N 0 2 507.534 4.656 50 0 KJAALN C[C@H]1CCCC[C@H]1NC(=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O ZINC000020726471 553690197 /nfs/dbraw/zinc/69/01/97/553690197.db2.gz IVHDPUCURXTLBA-VBKZILBWSA-N 0 2 507.534 4.656 50 0 KJAALN C[C@H]1CCCC[C@H]1NC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O ZINC000020726471 553690193 /nfs/dbraw/zinc/69/01/93/553690193.db2.gz IVHDPUCURXTLBA-VBKZILBWSA-N 0 2 507.534 4.656 50 0 KJAALN O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc2c(c1)OCO2 ZINC000020903614 553701504 /nfs/dbraw/zinc/70/15/04/553701504.db2.gz SWQAOXWLFPRONQ-XUZZJYLKSA-N 0 2 516.554 4.732 50 0 KJAALN O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc2c(c1)OCO2 ZINC000020903616 553701545 /nfs/dbraw/zinc/70/15/45/553701545.db2.gz SWQAOXWLFPRONQ-ZJSXRUAMSA-N 0 2 516.554 4.732 50 0 KJAALN O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc2c(c1)OCO2 ZINC000020903619 553701530 /nfs/dbraw/zinc/70/15/30/553701530.db2.gz SWQAOXWLFPRONQ-URXFXBBRSA-N 0 2 516.554 4.732 50 0 KJAALN O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc2c(c1)OCO2 ZINC000020903621 553701605 /nfs/dbraw/zinc/70/16/05/553701605.db2.gz SWQAOXWLFPRONQ-QPPBQGQZSA-N 0 2 516.554 4.732 50 0 KJAALN O=C(C[C@@H]1SC(N2N=C(c3cccs3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccc2c(c1)OCO2 ZINC000020903866 553703027 /nfs/dbraw/zinc/70/30/27/553703027.db2.gz UNLRRCGMEDARIL-GCJKJVERSA-N 0 2 504.593 4.655 50 0 KJAALN O=C(C[C@H]1SC(N2N=C(c3cccs3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccc2c(c1)OCO2 ZINC000020903869 553702939 /nfs/dbraw/zinc/70/29/39/553702939.db2.gz UNLRRCGMEDARIL-XMSQKQJNSA-N 0 2 504.593 4.655 50 0 KJAALN O=C(C[C@@H]1SC(N2N=C(c3cccs3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccc2c(c1)OCO2 ZINC000020903871 553702963 /nfs/dbraw/zinc/70/29/63/553702963.db2.gz UNLRRCGMEDARIL-AVRDEDQJSA-N 0 2 504.593 4.655 50 0 KJAALN O=C(C[C@H]1SC(N2N=C(c3cccs3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccc2c(c1)OCO2 ZINC000020903874 553702902 /nfs/dbraw/zinc/70/29/02/553702902.db2.gz UNLRRCGMEDARIL-PGRDOPGGSA-N 0 2 504.593 4.655 50 0 KJAALN COc1cccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4OC)S3)[C@@H](c3ccccc3)C2)c1 ZINC000020904092 553703646 /nfs/dbraw/zinc/70/36/46/553703646.db2.gz OLDDENXAEPZDFF-ILBGXUMGSA-N 0 2 514.607 4.882 50 0 KJAALN COc1cccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4OC)S3)[C@@H](c3ccccc3)C2)c1 ZINC000020904094 553703546 /nfs/dbraw/zinc/70/35/46/553703546.db2.gz OLDDENXAEPZDFF-NOZRDPDXSA-N 0 2 514.607 4.882 50 0 KJAALN COc1cccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4OC)S3)[C@H](c3ccccc3)C2)c1 ZINC000020904096 553703475 /nfs/dbraw/zinc/70/34/75/553703475.db2.gz OLDDENXAEPZDFF-UKILVPOCSA-N 0 2 514.607 4.882 50 0 KJAALN COc1cccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4OC)S3)[C@H](c3ccccc3)C2)c1 ZINC000020904098 553703538 /nfs/dbraw/zinc/70/35/38/553703538.db2.gz OLDDENXAEPZDFF-ZCYQVOJMSA-N 0 2 514.607 4.882 50 0 KJAALN O=C(c1ccco1)N1CCN([C@@H](c2ccccc2Cl)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022851881 553760920 /nfs/dbraw/zinc/76/09/20/553760920.db2.gz FCAGZQSUMUYTSN-IBGZPJMESA-N 0 2 509.975 4.550 50 0 KJAALN O=C(c1ccco1)N1CCN([C@H](c2ccccc2Cl)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022851883 553760909 /nfs/dbraw/zinc/76/09/09/553760909.db2.gz FCAGZQSUMUYTSN-LJQANCHMSA-N 0 2 509.975 4.550 50 0 KJAALN O=C(c1ccco1)N1CCN([C@@H](c2cccc(Cl)c2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022851922 553760949 /nfs/dbraw/zinc/76/09/49/553760949.db2.gz PJSCSMZKXKNSCR-IBGZPJMESA-N 0 2 509.975 4.550 50 0 KJAALN O=C(c1ccco1)N1CCN([C@H](c2cccc(Cl)c2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022851924 553760965 /nfs/dbraw/zinc/76/09/65/553760965.db2.gz PJSCSMZKXKNSCR-LJQANCHMSA-N 0 2 509.975 4.550 50 0 KJAALN O=C(c1ccco1)N1CCN([C@@H](c2ccc(Cl)cc2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022851991 553760902 /nfs/dbraw/zinc/76/09/02/553760902.db2.gz PLYRMDABJJGMEI-IBGZPJMESA-N 0 2 509.975 4.550 50 0 KJAALN O=C(c1ccco1)N1CCN([C@H](c2ccc(Cl)cc2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022851993 553760932 /nfs/dbraw/zinc/76/09/32/553760932.db2.gz PLYRMDABJJGMEI-LJQANCHMSA-N 0 2 509.975 4.550 50 0 KJAALN Cc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)N1CCN(c3ccccc3F)CC1)S2 ZINC000023157057 553771005 /nfs/dbraw/zinc/77/10/05/553771005.db2.gz WWOZZZGQYRZIPN-IBGZPJMESA-N 0 2 502.413 4.618 50 0 KJAALN Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)N1CCN(c3ccccc3F)CC1)S2 ZINC000023157058 553771062 /nfs/dbraw/zinc/77/10/62/553771062.db2.gz WWOZZZGQYRZIPN-LJQANCHMSA-N 0 2 502.413 4.618 50 0 KJAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c4ccccc34)c3ccc(Cl)cc3)C2=O)cc1 ZINC000025182135 553805774 /nfs/dbraw/zinc/80/57/74/553805774.db2.gz IPDBFRVRFCGKAI-OCOZRVBESA-N 0 2 514.969 4.656 50 0 KJAALN Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000026504581 553818939 /nfs/dbraw/zinc/81/89/39/553818939.db2.gz MMGYNFSSNIFBQD-QJOMJCCJSA-N 0 2 518.620 4.662 50 0 KJAALN Cn1c2cc(NS(=O)(=O)c3ccc(Br)s3)c(SC3CCCCC3)cc2n(C)c1=O ZINC000028049241 553837447 /nfs/dbraw/zinc/83/74/47/553837447.db2.gz GQAXCELUJYRHFJ-UHFFFAOYSA-N 0 2 516.508 4.927 50 0 KJAALN CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1 ZINC000032735835 553874227 /nfs/dbraw/zinc/87/42/27/553874227.db2.gz OCQHRSAUXSWFHT-NRFANRHFSA-N 0 2 517.026 4.564 50 0 KJAALN CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1 ZINC000032735835 553874224 /nfs/dbraw/zinc/87/42/24/553874224.db2.gz OCQHRSAUXSWFHT-NRFANRHFSA-N 0 2 517.026 4.564 50 0 KJAALN CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1 ZINC000032735836 553874200 /nfs/dbraw/zinc/87/42/00/553874200.db2.gz OCQHRSAUXSWFHT-OAQYLSRUSA-N 0 2 517.026 4.564 50 0 KJAALN CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1 ZINC000032735836 553874197 /nfs/dbraw/zinc/87/41/97/553874197.db2.gz OCQHRSAUXSWFHT-OAQYLSRUSA-N 0 2 517.026 4.564 50 0 KJAALN COc1ccc(-c2noc(-c3cn(Cc4ccc(NS(=O)(=O)c5ccccc5F)cc4)cn3)n2)cc1 ZINC000032974755 553883772 /nfs/dbraw/zinc/88/37/72/553883772.db2.gz DEVDXPGHXJMICV-UHFFFAOYSA-N 0 2 505.531 4.597 50 0 KJAALN COc1ccc(Cl)c(NC(=O)c2cc(I)cc(I)c2O)c1 ZINC000033353872 553927263 /nfs/dbraw/zinc/92/72/63/553927263.db2.gz MZLMBZYJKAWEPS-UHFFFAOYSA-N 0 2 529.499 4.516 50 0 KJAALN COc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=Nc2nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)nn21 ZINC000033354403 553929713 /nfs/dbraw/zinc/92/97/13/553929713.db2.gz CJCASSGPIBEBEI-QHCPKHFHSA-N 0 2 595.479 4.864 50 0 KJAALN COc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=Nc2nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)nn21 ZINC000033354407 553929754 /nfs/dbraw/zinc/92/97/54/553929754.db2.gz CJCASSGPIBEBEI-HSZRJFAPSA-N 0 2 595.479 4.864 50 0 KJAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccc(OCc5ccccc5)cc4)CC3)cc21 ZINC000033354453 553929803 /nfs/dbraw/zinc/92/98/03/553929803.db2.gz JDOVWVGHWHKLIC-UHFFFAOYSA-N 0 2 560.651 4.957 50 0 KJAALN Cc1nc(NS(=O)(=O)c2ccc(C)cc2)sc1NC(=O)OCCNC(=O)COc1ccc(Cl)cc1Cl ZINC000033355593 553935715 /nfs/dbraw/zinc/93/57/15/553935715.db2.gz YLAAECPKFQAAIH-UHFFFAOYSA-N 0 2 573.480 4.611 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000033357685 553950017 /nfs/dbraw/zinc/95/00/17/553950017.db2.gz AJCIZVUTOWLZPX-JYFHCDHNSA-N 0 2 558.616 4.610 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000033357686 553950059 /nfs/dbraw/zinc/95/00/59/553950059.db2.gz AJCIZVUTOWLZPX-ZEQKJWHPSA-N 0 2 558.616 4.610 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000033357687 553949926 /nfs/dbraw/zinc/94/99/26/553949926.db2.gz AJCIZVUTOWLZPX-OZXSUGGESA-N 0 2 558.616 4.610 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000033357688 553950390 /nfs/dbraw/zinc/95/03/90/553950390.db2.gz AJCIZVUTOWLZPX-BVAGGSTKSA-N 0 2 558.616 4.610 50 0 KJAALN O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 ZINC000033357873 553951712 /nfs/dbraw/zinc/95/17/12/553951712.db2.gz JWBPHIVMDWPDGG-UHFFFAOYSA-N 0 2 563.598 4.877 50 0 KJAALN COc1ccc(CCNC(=O)CCc2nnc(-c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2=O)cc1 ZINC000034763067 554002221 /nfs/dbraw/zinc/00/22/21/554002221.db2.gz LYALSQFYSLOXQS-UHFFFAOYSA-N 0 2 519.001 4.777 50 0 KJAALN O=C(CCc1nnc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]c1=O)N1CCc2ccccc2C1 ZINC000034763418 554002611 /nfs/dbraw/zinc/00/26/11/554002611.db2.gz PDUOTKQZLOLUEV-UHFFFAOYSA-N 0 2 500.986 4.994 50 0 KJAALN COc1cc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[nH]2)ccc1OCc1ccc(F)cc1 ZINC000034766379 554002639 /nfs/dbraw/zinc/00/26/39/554002639.db2.gz XKJKFVWJVRAHFD-UHFFFAOYSA-N 0 2 516.573 4.653 50 0 KJAALN COc1cc(-c2nnc(CCC(=O)NCc3cccc(F)c3)c(=O)[nH]2)ccc1OCc1cccc(Cl)c1 ZINC000034766538 554002545 /nfs/dbraw/zinc/00/25/45/554002545.db2.gz NQMXVAZAUUYWCM-UHFFFAOYSA-N 0 2 522.964 4.873 50 0 KJAALN COc1cc(-c2nnc(CCC(=O)N[C@@H](C)c3ccccc3)c(=O)[nH]2)ccc1OCc1cccc(F)c1 ZINC000034766606 554002633 /nfs/dbraw/zinc/00/26/33/554002633.db2.gz CPTOCXANYBJFKZ-SFHVURJKSA-N 0 2 502.546 4.781 50 0 KJAALN COc1cc(-c2nnc(CCC(=O)N[C@H](C)c3ccccc3)c(=O)[nH]2)ccc1OCc1cccc(F)c1 ZINC000034766610 554002943 /nfs/dbraw/zinc/00/29/43/554002943.db2.gz CPTOCXANYBJFKZ-GOSISDBHSA-N 0 2 502.546 4.781 50 0 KJAALN COc1cc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[nH]2)ccc1OCc1cccc(F)c1 ZINC000034766687 554002953 /nfs/dbraw/zinc/00/29/53/554002953.db2.gz BZLVMYBKBLTAIS-UHFFFAOYSA-N 0 2 516.573 4.653 50 0 KJAALN COc1cc(-c2nnc(CCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]2)ccc1OCC1CCC1 ZINC000034767312 554002877 /nfs/dbraw/zinc/00/28/77/554002877.db2.gz OYRKVOKZDPDLBY-UHFFFAOYSA-N 0 2 516.642 4.846 50 0 KJAALN COc1cccc([C@@H]2NC(=O)N(Cc3ccccc3)[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)c1OC ZINC000034910883 554029154 /nfs/dbraw/zinc/02/91/54/554029154.db2.gz KPJUWBVQVFMEQP-NMMYMHLASA-N 0 2 520.529 4.782 50 0 KJAALN CCc1cccc2c(C3=C(c4c(=O)n(C)[nH]c4-c4ccccc4)C(=O)N(c4ccc(C)cc4)C3=O)c[nH]c21 ZINC000034915869 554030211 /nfs/dbraw/zinc/03/02/11/554030211.db2.gz HWYMDNYNFYUKGA-AREMUKBSSA-N 0 2 502.574 4.858 50 0 KJAALN Cc1ccc(N2C(=O)C(c3c[nH]c4ccc(Cl)cc34)=C(c3c(=O)n(C)[nH]c3-c3ccccc3)C2=O)cc1 ZINC000034915871 554030054 /nfs/dbraw/zinc/03/00/54/554030054.db2.gz QFXDPOFSPMGVAQ-RUZDIDTESA-N 0 2 508.965 4.949 50 0 KJAALN CCCOc1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)c(OCCC)c1 ZINC000035241175 554042198 /nfs/dbraw/zinc/04/21/98/554042198.db2.gz XLMGXJSGPCRJLO-LQWHRVPQSA-N 0 2 502.580 4.595 50 0 KJAALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2)c(=O)c1C=C1NC(=O)N(Cc2ccc(C#N)cc2)C1=O ZINC000035829417 554079683 /nfs/dbraw/zinc/07/96/83/554079683.db2.gz AJZOZJLJVPFDDU-IWIPYMOSSA-N 0 2 505.534 4.527 50 0 KJAALN COc1ccccc1C1=NN(c2ccc(C)cc2)C(=O)C1C=C1NC(=O)N(Cc2ccc(C#N)cc2)C1=O ZINC000035829417 554079682 /nfs/dbraw/zinc/07/96/82/554079682.db2.gz AJZOZJLJVPFDDU-IWIPYMOSSA-N 0 2 505.534 4.527 50 0 KJAALN COc1cccc(-c2[nH]n(-c3ccc(C)cc3)c(=O)c2C=C2NC(=O)N(Cc3ccc(C#N)cc3)C2=O)c1 ZINC000035829418 554079729 /nfs/dbraw/zinc/07/97/29/554079729.db2.gz SOMGSUKVRQRTIQ-MYYYXRDXSA-N 0 2 505.534 4.527 50 0 KJAALN COc1cccc(C2=NN(c3ccc(C)cc3)C(=O)C2C=C2NC(=O)N(Cc3ccc(C#N)cc3)C2=O)c1 ZINC000035829418 554079726 /nfs/dbraw/zinc/07/97/26/554079726.db2.gz SOMGSUKVRQRTIQ-MYYYXRDXSA-N 0 2 505.534 4.527 50 0 KJAALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2)c(=O)c1C=C1NC(=O)N(Cc2ccc(F)cc2F)C1=O ZINC000035829521 554079590 /nfs/dbraw/zinc/07/95/90/554079590.db2.gz NUEOBSSUBTWAAJ-UCQKPKSFSA-N 0 2 516.504 4.933 50 0 KJAALN COc1ccccc1C1=NN(c2ccc(C)cc2)C(=O)C1C=C1NC(=O)N(Cc2ccc(F)cc2F)C1=O ZINC000035829521 554079586 /nfs/dbraw/zinc/07/95/86/554079586.db2.gz NUEOBSSUBTWAAJ-UCQKPKSFSA-N 0 2 516.504 4.933 50 0 KJAALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2)c(=O)c1C=C1NC(=O)N(Cc2cccc(F)c2F)C1=O ZINC000035829545 554079718 /nfs/dbraw/zinc/07/97/18/554079718.db2.gz LSTKNGOXXFMDJH-HMAPJEAMSA-N 0 2 516.504 4.933 50 0 KJAALN COc1ccccc1C1=NN(c2ccc(C)cc2)C(=O)C1C=C1NC(=O)N(Cc2cccc(F)c2F)C1=O ZINC000035829545 554079715 /nfs/dbraw/zinc/07/97/15/554079715.db2.gz LSTKNGOXXFMDJH-HMAPJEAMSA-N 0 2 516.504 4.933 50 0 KJAALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C(N(C)Cc2ccccc2)C(=O)N(c2ccccc2F)C1=O ZINC000035960830 554108853 /nfs/dbraw/zinc/10/88/53/554108853.db2.gz PLPHWNIQFPCAGR-UHFFFAOYSA-N 0 2 500.505 4.581 50 0 KJAALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1O ZINC000038160089 554273686 /nfs/dbraw/zinc/27/36/86/554273686.db2.gz SFKVWKAAWRCTTB-NVNXTCNLSA-N 0 2 506.296 4.519 50 0 KJAALN O=S(=O)(Nc1nc2ccccc2nc1NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCCO2 ZINC000040459001 554286593 /nfs/dbraw/zinc/28/65/93/554286593.db2.gz AICYEHUKGMJORK-UHFFFAOYSA-N 0 2 516.501 4.833 50 0 KJAALN Cc1ccc(-c2nsc(NC(=O)c3ccc(S(=O)(=O)c4ccc(Br)cc4)o3)n2)cc1 ZINC000041154422 554295882 /nfs/dbraw/zinc/29/58/82/554295882.db2.gz DIPWEIQQFXATIO-UHFFFAOYSA-N 0 2 504.387 4.954 50 0 KJAALN COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000043208634 554298344 /nfs/dbraw/zinc/29/83/44/554298344.db2.gz CGBJSGAELGCMKE-UHFFFAOYSA-N 0 2 505.506 4.841 50 0 investigational KJAALN Cn1c2cc(NS(=O)(=O)c3ccc(Br)s3)c(Sc3ccccc3)cc2n(C)c1=O ZINC000045941001 554316375 /nfs/dbraw/zinc/31/63/75/554316375.db2.gz GWEZMUBOPNIANF-UHFFFAOYSA-N 0 2 510.460 4.653 50 0 KJAALN CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C=O)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000049538616 554323399 /nfs/dbraw/zinc/32/33/99/554323399.db2.gz BBNQHOMJRFAQBN-SSJZMWBASA-N 0 2 725.788 4.567 50 0 KJAALN O=C(c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000059513784 554401034 /nfs/dbraw/zinc/40/10/34/554401034.db2.gz DHWBXQKYAGTZAN-UHFFFAOYSA-N 0 2 568.577 4.817 50 0 KJAALN O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000059525169 554406185 /nfs/dbraw/zinc/40/61/85/554406185.db2.gz VCWKHESDBYBYAE-UHFFFAOYSA-N 0 2 548.587 4.716 50 0 KJAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccco1 ZINC000059587585 554407926 /nfs/dbraw/zinc/40/79/26/554407926.db2.gz LRXVVBWXTNFNEG-RGEXLXHISA-N 0 2 528.999 4.600 50 0 KJAALN CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000059617022 554413306 /nfs/dbraw/zinc/41/33/06/554413306.db2.gz AKLSWBRLOAPUED-UHFFFAOYSA-N 0 2 563.082 4.675 50 0 KJAALN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2Cl)cc1 ZINC000059626873 554415219 /nfs/dbraw/zinc/41/52/19/554415219.db2.gz FVPMGFHBNLCFOJ-UHFFFAOYSA-N 0 2 563.082 4.959 50 0 KJAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nc(SCc2ccccc2)ncc1Cl ZINC000059626950 554415234 /nfs/dbraw/zinc/41/52/34/554415234.db2.gz ZANZKKXQOBPFCQ-UHFFFAOYSA-N 0 2 518.045 4.932 50 0 KJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3nc(SCc4ccccc4)ncc3Cl)cc2)nc(C)n1 ZINC000059630561 554416161 /nfs/dbraw/zinc/41/61/61/554416161.db2.gz ZNEXISSGYNBFGI-UHFFFAOYSA-N 0 2 541.058 4.882 50 0 KJAALN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)c1 ZINC000059630850 554416413 /nfs/dbraw/zinc/41/64/13/554416413.db2.gz IRHHOMAWESLTMU-UHFFFAOYSA-N 0 2 581.672 4.866 50 0 KJAALN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc(Br)s1 ZINC000059651111 554417950 /nfs/dbraw/zinc/41/79/50/554417950.db2.gz PFAIBFFUKUIFKG-UHFFFAOYSA-N 0 2 552.291 4.875 50 0 KJAALN Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000059652626 554420098 /nfs/dbraw/zinc/42/00/98/554420098.db2.gz RCVICFBUROHSEH-UHFFFAOYSA-N 0 2 577.109 4.740 50 0 KJAALN O=C(CCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000059821735 554431478 /nfs/dbraw/zinc/43/14/78/554431478.db2.gz UNPVFRUNGXFLDN-QGOAFFKASA-N 0 2 549.055 4.662 50 0 KJAALN COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)CSc3ncccc3C(=O)[O-])c2cc1OC ZINC000071418212 553636187 /nfs/dbraw/zinc/63/61/87/553636187.db2.gz BJVAIYSAEBZQNS-UHFFFAOYSA-N 0 2 549.605 4.684 50 0 biogenic,in-vitro KJAALN CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-n2ccc(=NC(=O)c3ccccc3C)cc2)cc1 ZINC000081049005 553673489 /nfs/dbraw/zinc/67/34/89/553673489.db2.gz NEBIPZDPJZBUOW-UHFFFAOYSA-N 0 2 539.617 4.670 50 0 KJAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@H](c3cc(OC)c(OC(C)=O)c(OC)c3)CC(=O)O4)c2=O)cc1 ZINC000085875933 553688484 /nfs/dbraw/zinc/68/84/84/553688484.db2.gz YKVMYRXASNYIPJ-SFHVURJKSA-N 0 2 532.501 4.558 50 0 biogenic KJAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@@H](c3cc(OC)c(OC(C)=O)c(OC)c3)CC(=O)O4)c2=O)cc1 ZINC000085875936 553688396 /nfs/dbraw/zinc/68/83/96/553688396.db2.gz YKVMYRXASNYIPJ-GOSISDBHSA-N 0 2 532.501 4.558 50 0 biogenic KJAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@H](c3cc(OC)c(OC)c(OC)c3)CC(=O)O4)c2=O)cc1 ZINC000085877319 553689368 /nfs/dbraw/zinc/68/93/68/553689368.db2.gz JFVVQUNXJXHPDR-KRWDZBQOSA-N 0 2 504.491 4.641 50 0 biogenic KJAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@@H](c3cc(OC)c(OC)c(OC)c3)CC(=O)O4)c2=O)cc1 ZINC000085877327 553689302 /nfs/dbraw/zinc/68/93/02/553689302.db2.gz JFVVQUNXJXHPDR-QGZVFWFLSA-N 0 2 504.491 4.641 50 0 biogenic KJAALN COc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nnc2-c2cccs2)cc1 ZINC000095605364 553705570 /nfs/dbraw/zinc/70/55/70/553705570.db2.gz FAMIJLWVEKBDSE-UHFFFAOYSA-N 0 2 584.730 4.993 50 0 KJAALN COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(F)c(F)c2)ccc1N1CCCCC1 ZINC000096021983 553718697 /nfs/dbraw/zinc/71/86/97/553718697.db2.gz UPFUIKYLJUVETD-UHFFFAOYSA-N 0 2 537.610 4.565 50 0 KJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000096022562 553721506 /nfs/dbraw/zinc/72/15/06/553721506.db2.gz FNEWIILRBMLUGX-UHFFFAOYSA-N 0 2 537.667 4.657 50 0 KJAALN COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096113810 553724753 /nfs/dbraw/zinc/72/47/53/553724753.db2.gz TYNYCSOSLCJTDP-LJQANCHMSA-N 0 2 506.507 4.592 50 0 biogenic KJAALN COC(=O)C[C@@H](c1cc(OC)c(OC)cc1OC)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096113811 553724688 /nfs/dbraw/zinc/72/46/88/553724688.db2.gz TYNYCSOSLCJTDP-IBGZPJMESA-N 0 2 506.507 4.592 50 0 biogenic KJAALN COC(=O)C[C@H](c1ccc(OC)c(OC)c1OC)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096114420 553725112 /nfs/dbraw/zinc/72/51/12/553725112.db2.gz FFYXULWMBMUDSM-LJQANCHMSA-N 0 2 506.507 4.592 50 0 biogenic KJAALN COC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096114421 553725049 /nfs/dbraw/zinc/72/50/49/553725049.db2.gz FFYXULWMBMUDSM-IBGZPJMESA-N 0 2 506.507 4.592 50 0 biogenic KJAALN COC(=O)C[C@H](c1coc2ccc(OC)cc2c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096114540 553725100 /nfs/dbraw/zinc/72/51/00/553725100.db2.gz FIGSHGPAGQMAOJ-LJQANCHMSA-N 0 2 514.486 4.681 50 0 biogenic KJAALN COC(=O)C[C@@H](c1coc2ccc(OC)cc2c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096114541 553724981 /nfs/dbraw/zinc/72/49/81/553724981.db2.gz FIGSHGPAGQMAOJ-IBGZPJMESA-N 0 2 514.486 4.681 50 0 biogenic KJAALN COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114637 553725299 /nfs/dbraw/zinc/72/52/99/553725299.db2.gz PTHYNMZBIILQPW-FQEVSTJZSA-N 0 2 523.541 4.827 50 0 biogenic KJAALN COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114637 553725297 /nfs/dbraw/zinc/72/52/97/553725297.db2.gz PTHYNMZBIILQPW-FQEVSTJZSA-N 0 2 523.541 4.827 50 0 biogenic KJAALN COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114638 553725408 /nfs/dbraw/zinc/72/54/08/553725408.db2.gz PTHYNMZBIILQPW-HXUWFJFHSA-N 0 2 523.541 4.827 50 0 biogenic KJAALN COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114638 553725407 /nfs/dbraw/zinc/72/54/07/553725407.db2.gz PTHYNMZBIILQPW-HXUWFJFHSA-N 0 2 523.541 4.827 50 0 biogenic KJAALN O=C(C[C@@H](C1=Cc2ccccc2OC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCOCC1 ZINC000096114639 553725316 /nfs/dbraw/zinc/72/53/16/553725316.db2.gz UEMDYFFUZCEBSB-QFIPXVFZSA-N 0 2 525.557 4.680 50 0 biogenic KJAALN O=C(C[C@@H](C1=Cc2ccccc2OC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096114639 553725315 /nfs/dbraw/zinc/72/53/15/553725315.db2.gz UEMDYFFUZCEBSB-QFIPXVFZSA-N 0 2 525.557 4.680 50 0 biogenic KJAALN O=C(C[C@H](C1=Cc2ccccc2OC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCOCC1 ZINC000096114640 553725458 /nfs/dbraw/zinc/72/54/58/553725458.db2.gz UEMDYFFUZCEBSB-JOCHJYFZSA-N 0 2 525.557 4.680 50 0 biogenic KJAALN O=C(C[C@H](C1=Cc2ccccc2OC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096114640 553725456 /nfs/dbraw/zinc/72/54/56/553725456.db2.gz UEMDYFFUZCEBSB-JOCHJYFZSA-N 0 2 525.557 4.680 50 0 biogenic KJAALN O=C(C[C@@H](c1ccc2ncccc2c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096114721 553725342 /nfs/dbraw/zinc/72/53/42/553725342.db2.gz XJNQCXAJBGETAF-QFIPXVFZSA-N 0 2 522.557 4.800 50 0 biogenic KJAALN O=C(C[C@H](c1ccc2ncccc2c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096114722 553725361 /nfs/dbraw/zinc/72/53/61/553725361.db2.gz XJNQCXAJBGETAF-JOCHJYFZSA-N 0 2 522.557 4.800 50 0 biogenic KJAALN O=C(C[C@@H](c1cccc2cccnc21)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096115662 553726160 /nfs/dbraw/zinc/72/61/60/553726160.db2.gz JBYQFYZFYDSNHA-QFIPXVFZSA-N 0 2 522.557 4.800 50 0 biogenic KJAALN O=C(C[C@H](c1cccc2cccnc21)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096115663 553726063 /nfs/dbraw/zinc/72/60/63/553726063.db2.gz JBYQFYZFYDSNHA-JOCHJYFZSA-N 0 2 522.557 4.800 50 0 biogenic KJAALN O=C(C[C@@H](c1ccnc2ccccc21)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096115911 553726627 /nfs/dbraw/zinc/72/66/27/553726627.db2.gz QNFNJDGCJLAEQS-QFIPXVFZSA-N 0 2 522.557 4.800 50 0 biogenic KJAALN O=C(C[C@H](c1ccnc2ccccc21)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096115912 553726471 /nfs/dbraw/zinc/72/64/71/553726471.db2.gz QNFNJDGCJLAEQS-JOCHJYFZSA-N 0 2 522.557 4.800 50 0 biogenic KJAALN COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116055 553726598 /nfs/dbraw/zinc/72/65/98/553726598.db2.gz KUIYBDKAPLJVQY-LJQANCHMSA-N 0 2 506.507 4.592 50 0 biogenic KJAALN COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116056 553726496 /nfs/dbraw/zinc/72/64/96/553726496.db2.gz KUIYBDKAPLJVQY-IBGZPJMESA-N 0 2 506.507 4.592 50 0 biogenic KJAALN COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116180 553726746 /nfs/dbraw/zinc/72/67/46/553726746.db2.gz KSWCBOFSTRPINJ-QFIPXVFZSA-N 0 2 523.541 4.827 50 0 biogenic KJAALN COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116181 553726853 /nfs/dbraw/zinc/72/68/53/553726853.db2.gz KSWCBOFSTRPINJ-JOCHJYFZSA-N 0 2 523.541 4.827 50 0 biogenic KJAALN CCOC(=O)c1cc(S(=O)(=O)Nc2ccccc2NC(=O)c2cccc3nsnc32)sc1CC ZINC000096592281 553756338 /nfs/dbraw/zinc/75/63/38/553756338.db2.gz NHHBCAGGJAJYEC-UHFFFAOYSA-N 0 2 516.626 4.545 50 0 KJAALN O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(OCCOc2ccccc2)c1 ZINC000097940435 553765181 /nfs/dbraw/zinc/76/51/81/553765181.db2.gz DVDUAWGBMTWLDA-UHFFFAOYSA-N 0 2 554.675 4.529 50 0 KJAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccco1 ZINC000097944147 553768702 /nfs/dbraw/zinc/76/87/02/553768702.db2.gz ULGQVFISVKTONR-RGEXLXHISA-N 0 2 573.450 4.709 50 0 KJAALN O=C(N=c1ccn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc(Cl)cc1 ZINC000097951750 553811202 /nfs/dbraw/zinc/81/12/02/553811202.db2.gz YBOARNDFFBTHNP-UHFFFAOYSA-N 0 2 533.972 4.755 50 0 KJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-n2ccc(=NC(=O)c3ccccc3Cl)cc2)cc1 ZINC000097951751 553811216 /nfs/dbraw/zinc/81/12/16/553811216.db2.gz GVKQZSIBQYIFQJ-UHFFFAOYSA-N 0 2 530.009 4.924 50 0 KJAALN CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1-c1ccccc1Cl ZINC000097958338 553853335 /nfs/dbraw/zinc/85/33/35/553853335.db2.gz WSQOKFACSMXXCA-UHFFFAOYSA-N 0 2 558.089 4.557 50 0 KJAALN Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)n2Cc2ccco2)cc1 ZINC000097958431 553854498 /nfs/dbraw/zinc/85/44/98/553854498.db2.gz SEPUCMYOWTUOQA-UHFFFAOYSA-N 0 2 619.729 4.745 50 0 KJAALN O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000097958457 553854914 /nfs/dbraw/zinc/85/49/14/553854914.db2.gz VDGGVCHLDBHPOA-UHFFFAOYSA-N 0 2 584.108 4.971 50 0 KJAALN Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nnc2-c2ccccn2)cc1 ZINC000097958459 553854856 /nfs/dbraw/zinc/85/48/56/553854856.db2.gz MFNSLIFBWVLIHU-UHFFFAOYSA-N 0 2 563.690 4.626 50 0 KJAALN CCOC(=O)[C@@](NC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(SCC)s2)cc1)(c1ccc(F)cc1)C(F)(F)F ZINC000097966921 553911954 /nfs/dbraw/zinc/91/19/54/553911954.db2.gz ARWXICZZIKCYDJ-NRFANRHFSA-N 0 2 607.633 4.732 50 0 KJAALN CCOC(=O)[C@](NC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(SCC)s2)cc1)(c1ccc(F)cc1)C(F)(F)F ZINC000097966922 553911986 /nfs/dbraw/zinc/91/19/86/553911986.db2.gz ARWXICZZIKCYDJ-OAQYLSRUSA-N 0 2 607.633 4.732 50 0 KJAALN COc1cccc(N2CCN(C(=O)c3ccc4nc(NS(=O)(=O)c5ccc(Cl)cc5)sc4c3)CC2)c1 ZINC000097968817 553934607 /nfs/dbraw/zinc/93/46/07/553934607.db2.gz YUHTVEGGRVMJJO-UHFFFAOYSA-N 0 2 543.070 4.722 50 0 KJAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1OC ZINC000097981274 553992742 /nfs/dbraw/zinc/99/27/42/553992742.db2.gz YNDMQIDINZLOAS-UHFFFAOYSA-N 0 2 569.499 4.872 50 0 KJAALN O=S(=O)(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)c1cccc(Cl)c1 ZINC000097981284 553992607 /nfs/dbraw/zinc/99/26/07/553992607.db2.gz ZEHUWWPCQZMKLJ-UHFFFAOYSA-N 0 2 526.986 4.647 50 0 KJAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)ccc1C ZINC000097982891 554006085 /nfs/dbraw/zinc/00/60/85/554006085.db2.gz DAVCZUGBMJCIAY-UHFFFAOYSA-N 0 2 569.636 4.997 50 0 KJAALN CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2N2CCOCC2)cc1 ZINC000097982898 554006038 /nfs/dbraw/zinc/00/60/38/554006038.db2.gz OBRUSZBBYBMAHF-UHFFFAOYSA-N 0 2 666.778 4.784 50 0 KJAALN COc1ccccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2C)c1 ZINC000097982899 554006015 /nfs/dbraw/zinc/00/60/15/554006015.db2.gz ZNDMFQQZDBRMAM-UHFFFAOYSA-N 0 2 654.742 4.833 50 0 KJAALN COc1ccccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000097982900 554006075 /nfs/dbraw/zinc/00/60/75/554006075.db2.gz KDYWEODZLKBFRD-UHFFFAOYSA-N 0 2 658.705 4.664 50 0 KJAALN CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)cc1 ZINC000097982902 554006020 /nfs/dbraw/zinc/00/60/20/554006020.db2.gz VSNRFHFEHLYQMC-UHFFFAOYSA-N 0 2 597.671 4.653 50 0 KJAALN COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3ccccc3NS(=O)(=O)c3cc(C)ccc3C)c2)cc1 ZINC000097982904 554006008 /nfs/dbraw/zinc/00/60/08/554006008.db2.gz SYBLLUBSOKFMAY-UHFFFAOYSA-N 0 2 581.672 4.872 50 0 KJAALN COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3C)c2)cc1 ZINC000097982905 554006191 /nfs/dbraw/zinc/00/61/91/554006191.db2.gz YUMBVXQLDGOMRG-UHFFFAOYSA-N 0 2 585.635 4.702 50 0 KJAALN COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)c2)cc1 ZINC000097982906 554006158 /nfs/dbraw/zinc/00/61/58/554006158.db2.gz MPMVMNFHDQOLPC-UHFFFAOYSA-N 0 2 589.598 4.533 50 0 KJAALN O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000097982929 554006571 /nfs/dbraw/zinc/00/65/71/554006571.db2.gz OTAGSIDFSBXZDK-UHFFFAOYSA-N 0 2 588.777 4.966 50 0 KJAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1 ZINC000097984631 554017898 /nfs/dbraw/zinc/01/78/98/554017898.db2.gz QVAJBXJKUNROAA-UHFFFAOYSA-N 0 2 594.502 4.502 50 0 KJAALN COc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)ccc1OC(=O)C[C@H]1SC(=O)NC1=O ZINC000097986463 554024276 /nfs/dbraw/zinc/02/42/76/554024276.db2.gz SMDIBZMTIKMSKW-VLUSQRCCSA-N 0 2 529.574 4.585 50 0 KJAALN O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000097990089 554027800 /nfs/dbraw/zinc/02/78/00/554027800.db2.gz OMMFDNBHLXQMKF-UHFFFAOYSA-N 0 2 584.108 4.971 50 0 KJAALN O=C(c1ccco1)N1CCN([C@@H](c2cccc(Br)c2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000097992525 554030587 /nfs/dbraw/zinc/03/05/87/554030587.db2.gz WAWWUOGAMLPIOP-IBGZPJMESA-N 0 2 554.426 4.659 50 0 KJAALN O=C(c1ccco1)N1CCN([C@H](c2cccc(Br)c2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000097992526 554030476 /nfs/dbraw/zinc/03/04/76/554030476.db2.gz WAWWUOGAMLPIOP-LJQANCHMSA-N 0 2 554.426 4.659 50 0 KJAALN O=C(c1ccco1)N1CCN([C@H](c2ccc(Br)cc2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000097992535 554030522 /nfs/dbraw/zinc/03/05/22/554030522.db2.gz AIEZZGONHWZOCT-LJQANCHMSA-N 0 2 554.426 4.659 50 0 KJAALN O=C(c1ccco1)N1CCN([C@@H](c2ccc(Br)cc2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000097992536 554030602 /nfs/dbraw/zinc/03/06/02/554030602.db2.gz AIEZZGONHWZOCT-IBGZPJMESA-N 0 2 554.426 4.659 50 0 KJAALN CCOC(=O)N1CCN([C@@H](c2ccc(Cl)cc2Cl)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000097992539 554030612 /nfs/dbraw/zinc/03/06/12/554030612.db2.gz FROZWCPAWGEVAD-KRWDZBQOSA-N 0 2 522.414 4.927 50 0 KJAALN CCOC(=O)N1CCN([C@H](c2ccc(Cl)cc2Cl)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000097992540 554030583 /nfs/dbraw/zinc/03/05/83/554030583.db2.gz FROZWCPAWGEVAD-QGZVFWFLSA-N 0 2 522.414 4.927 50 0 KJAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4c(C)onc4-c4c(Cl)cccc4Cl)CC3)cc21 ZINC000098000372 554050440 /nfs/dbraw/zinc/05/04/40/554050440.db2.gz UGEHTNOMYIOFST-UHFFFAOYSA-N 0 2 632.501 4.966 50 0 KJAALN O=C(NC(=O)c1ccc(Cl)cc1Cl)OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000098005902 554059627 /nfs/dbraw/zinc/05/96/27/554059627.db2.gz UWNNUIDYDSHVMQ-UHFFFAOYSA-N 0 2 525.742 4.749 50 0 KJAALN O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=S)NC(=O)C4c5ccccc5Oc5ccccc54)CC3)c(F)cc2c1=O ZINC000098005935 554059600 /nfs/dbraw/zinc/05/96/00/554059600.db2.gz WLFLHLQRPGUWIR-UHFFFAOYSA-N 0 2 598.656 4.635 50 0 KJAALN CCOC(=O)c1c2c(sc1NC(=S)N1CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC1)CCCCC2 ZINC000098005936 554059866 /nfs/dbraw/zinc/05/98/66/554059866.db2.gz HHQQNEDILAABGD-UHFFFAOYSA-N 0 2 600.738 4.885 50 0 KJAALN CCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)NCCc3ccccn3)o2)n1 ZINC000098015025 554095141 /nfs/dbraw/zinc/09/51/41/554095141.db2.gz VAPJTHZCDHBOMU-UHFFFAOYSA-N 0 2 546.672 4.758 50 0 KJAALN COc1ccc(CCN(C)c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)N4CCOCC4)o3)n2)cc1OC ZINC000098015046 554095223 /nfs/dbraw/zinc/09/52/23/554095223.db2.gz HDEKJAYDNDTTFI-UHFFFAOYSA-N 0 2 554.713 4.828 50 0 KJAALN COc1ccc(CCN(C)c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)N4CCN(C(C)=O)CC4)o3)n2)cc1OC ZINC000098015047 554095116 /nfs/dbraw/zinc/09/51/16/554095116.db2.gz DUJMIDUDJKVWAC-UHFFFAOYSA-N 0 2 595.766 4.660 50 0 KJAALN COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(S(=O)(=O)Nc5nccs5)cc4)c3n2)cc1 ZINC000098042716 554121730 /nfs/dbraw/zinc/12/17/30/554121730.db2.gz ONYAWRXODWGXOL-UHFFFAOYSA-N 0 2 556.576 4.852 50 0 KJAALN Brc1ccc2c(c1)OCCOCCOCCOc1ccc(Br)cc1OCCOCCOCCO2 ZINC000098044620 554129232 /nfs/dbraw/zinc/12/92/32/554129232.db2.gz UEZWOSBZZXPVAB-UHFFFAOYSA-N 0 2 606.304 4.507 50 0 KJAALN COc1cc([C@H]2N(S(=O)(=O)c3ccccc3)C[C@H]3c4ccccc4CCN32)ccc1OS(=O)(=O)c1ccccc1 ZINC000098044639 554129201 /nfs/dbraw/zinc/12/92/01/554129201.db2.gz IALLZRSALOKYRV-BHBYDHKZSA-N 0 2 576.696 4.765 50 0 KJAALN COc1cc([C@H]2N3CCc4ccccc4[C@@H]3CN2S(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccccc1 ZINC000098044640 554129231 /nfs/dbraw/zinc/12/92/31/554129231.db2.gz IALLZRSALOKYRV-FIBWVYCGSA-N 0 2 576.696 4.765 50 0 KJAALN COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)cc1OC ZINC000098047872 554157073 /nfs/dbraw/zinc/15/70/73/554157073.db2.gz GCYFFCMGQFBTCV-UHFFFAOYSA-N 0 2 543.443 4.865 50 0 KJAALN COC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000098047923 554157701 /nfs/dbraw/zinc/15/77/01/554157701.db2.gz HRVQSRXCOSVOOO-MRXNPFEDSA-N 0 2 539.418 4.876 50 0 KJAALN COC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000098047924 554157668 /nfs/dbraw/zinc/15/76/68/554157668.db2.gz HRVQSRXCOSVOOO-INIZCTEOSA-N 0 2 539.418 4.876 50 0 KJAALN CC(=O)c1ccc(N2CCN(C(=O)c3ccc4c(c3)[nH]c(=S)n(Cc3ccc(Cl)cc3)c4=O)CC2)cc1 ZINC000098049318 554164917 /nfs/dbraw/zinc/16/49/17/554164917.db2.gz KHNLGCMXLXOLDN-UHFFFAOYSA-N 0 2 533.053 4.926 50 0 KJAALN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(O)c(Br)c3)C2=O)cc1 ZINC000100275627 554272164 /nfs/dbraw/zinc/27/21/64/554272164.db2.gz VZZNBKLNAZALIQ-OVCLIPMQSA-N 0 2 526.206 4.901 50 0 KJAALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000100524323 554409613 /nfs/dbraw/zinc/40/96/13/554409613.db2.gz BMQWNPFCQMWSQL-WSDUQJHMSA-N 0 2 612.727 4.682 50 0 KJAALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000100524328 554409555 /nfs/dbraw/zinc/40/95/55/554409555.db2.gz BMQWNPFCQMWSQL-DDYRAIOVSA-N 0 2 612.727 4.682 50 0 KJAALN O=C(N=c1ccn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccs1 ZINC000100573193 554422163 /nfs/dbraw/zinc/42/21/63/554422163.db2.gz VNYSFISWEPPFNL-UHFFFAOYSA-N 0 2 522.011 4.677 50 0 KJAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccccc2)CC(c2ccc(Cl)cc2)=N3)cc1 ZINC000100817286 554477815 /nfs/dbraw/zinc/47/78/15/554477815.db2.gz PYTGJFVFVYKJMA-QHCPKHFHSA-N 0 2 521.002 4.747 50 0 KJAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)CC(c2ccc(Cl)cc2)=N3)cc1 ZINC000100817289 554477778 /nfs/dbraw/zinc/47/77/78/554477778.db2.gz PYTGJFVFVYKJMA-HSZRJFAPSA-N 0 2 521.002 4.747 50 0 KJAALN COc1ccccc1[C@@H]1CC(c2ccc(Cl)cc2)=Nc2nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)nn21 ZINC000100876614 554504484 /nfs/dbraw/zinc/50/44/84/554504484.db2.gz FQTGLOFBRWLYCJ-QHCPKHFHSA-N 0 2 551.028 4.755 50 0 KJAALN COc1ccccc1[C@H]1CC(c2ccc(Cl)cc2)=Nc2nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)nn21 ZINC000100876619 554504458 /nfs/dbraw/zinc/50/44/58/554504458.db2.gz FQTGLOFBRWLYCJ-HSZRJFAPSA-N 0 2 551.028 4.755 50 0 KJAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccc(F)cc2)CC(c2ccc(Cl)cc2)=N3)cc1 ZINC000100999360 554552094 /nfs/dbraw/zinc/55/20/94/554552094.db2.gz GDGXUYNVJVALNI-QHCPKHFHSA-N 0 2 538.992 4.886 50 0 KJAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccc(F)cc2)CC(c2ccc(Cl)cc2)=N3)cc1 ZINC000100999361 554552039 /nfs/dbraw/zinc/55/20/39/554552039.db2.gz GDGXUYNVJVALNI-HSZRJFAPSA-N 0 2 538.992 4.886 50 0 KJAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccc(Cl)cc2)CC(c2ccccc2)=N3)cc1 ZINC000101018345 554561302 /nfs/dbraw/zinc/56/13/02/554561302.db2.gz CZYLEUZRSLZSRS-QHCPKHFHSA-N 0 2 521.002 4.747 50 0 KJAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)CC(c2ccccc2)=N3)cc1 ZINC000101018347 554561359 /nfs/dbraw/zinc/56/13/59/554561359.db2.gz CZYLEUZRSLZSRS-HSZRJFAPSA-N 0 2 521.002 4.747 50 0 KJAALN Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nnc2-c2ccco2)cc1 ZINC000101037461 554566930 /nfs/dbraw/zinc/56/69/30/554566930.db2.gz ODMUYMASEPESOZ-UHFFFAOYSA-N 0 2 552.663 4.824 50 0 KJAALN Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)nnc2-c2ccco2)cc1 ZINC000101037465 554566887 /nfs/dbraw/zinc/56/68/87/554566887.db2.gz RCXSZLADOFRYKD-UHFFFAOYSA-N 0 2 575.676 4.774 50 0 KJAALN O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000101037477 554566921 /nfs/dbraw/zinc/56/69/21/554566921.db2.gz NNXQECORVYJFAY-UHFFFAOYSA-N 0 2 558.692 4.636 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4OC)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289697 554707114 /nfs/dbraw/zinc/70/71/14/554707114.db2.gz RAVACVCDHUXJIC-AHWVRZQESA-N 0 2 544.633 4.890 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4OC)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289699 554707223 /nfs/dbraw/zinc/70/72/23/554707223.db2.gz RAVACVCDHUXJIC-RSXGOPAZSA-N 0 2 544.633 4.890 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4OC)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289703 554707266 /nfs/dbraw/zinc/70/72/66/554707266.db2.gz RAVACVCDHUXJIC-AZGAKELHSA-N 0 2 544.633 4.890 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4OC)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289709 554707229 /nfs/dbraw/zinc/70/72/29/554707229.db2.gz RAVACVCDHUXJIC-AOYPEHQESA-N 0 2 544.633 4.890 50 0 KJAALN Cc1ccc(-c2nc(SCC(=O)N3CCN(c4ccccc4)CC3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000101291210 554708598 /nfs/dbraw/zinc/70/85/98/554708598.db2.gz FUOFTYKKPPORHS-UHFFFAOYSA-N 0 2 532.691 4.659 50 0 KJAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)N3CCN(c4ccccc4)CC3)[nH]2)cc1 ZINC000101291210 554708596 /nfs/dbraw/zinc/70/85/96/554708596.db2.gz FUOFTYKKPPORHS-UHFFFAOYSA-N 0 2 532.691 4.659 50 0 KJAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000101291357 554708703 /nfs/dbraw/zinc/70/87/03/554708703.db2.gz QPPHYUQPHMQZMZ-UHFFFAOYSA-N 0 2 532.691 4.659 50 0 KJAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000101291357 554708701 /nfs/dbraw/zinc/70/87/01/554708701.db2.gz QPPHYUQPHMQZMZ-UHFFFAOYSA-N 0 2 532.691 4.659 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(OC)c(OC)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000101294762 554711495 /nfs/dbraw/zinc/71/14/95/554711495.db2.gz QQMVTUHMRJYXKH-OZXSUGGESA-N 0 2 544.633 4.890 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(OC)c(OC)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000101294770 554711551 /nfs/dbraw/zinc/71/15/51/554711551.db2.gz QQMVTUHMRJYXKH-BVAGGSTKSA-N 0 2 544.633 4.890 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(OC)c(OC)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000101294775 554711535 /nfs/dbraw/zinc/71/15/35/554711535.db2.gz QQMVTUHMRJYXKH-JYFHCDHNSA-N 0 2 544.633 4.890 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(OC)c(OC)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000101294781 554711568 /nfs/dbraw/zinc/71/15/68/554711568.db2.gz QQMVTUHMRJYXKH-ZEQKJWHPSA-N 0 2 544.633 4.890 50 0 KJAALN O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O)NCc1ccccc1Cl ZINC000101331500 554732439 /nfs/dbraw/zinc/73/24/39/554732439.db2.gz FRIDONFYJFNNQD-UHFFFAOYSA-N 0 2 586.998 4.961 50 0 KJAALN O=C(Cn1c(=O)n(CC2CCC(C(=O)NCCc3ccccc3)CC2)c(=O)c2ccccc21)Nc1ccc(F)c(Cl)c1 ZINC000101331520 554732425 /nfs/dbraw/zinc/73/24/25/554732425.db2.gz LLHFVSYTXHITFO-UHFFFAOYSA-N 0 2 591.083 4.760 50 0 KJAALN O=C(CCCn1c(=O)c2cc(Cl)ccc2n(CC(=O)Nc2ccc(Cl)cc2Cl)c1=O)NC1CCCC1 ZINC000101331571 554732386 /nfs/dbraw/zinc/73/23/86/554732386.db2.gz ORYXVSUGPMYIPP-UHFFFAOYSA-N 0 2 551.858 4.601 50 0 KJAALN CN(Cc1ccccc1)C(=O)CCCn1c(=O)c2cc(Cl)ccc2n(CC(=O)c2ccc(Br)cc2)c1=O ZINC000101331598 554732478 /nfs/dbraw/zinc/73/24/78/554732478.db2.gz RZDRDJMVOYYCPS-UHFFFAOYSA-N 0 2 582.882 4.901 50 0 KJAALN COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccn3)C[C@@H]2CCC(=O)Nc2ccc(C)cc2)CC1 ZINC000101345095 554737074 /nfs/dbraw/zinc/73/70/74/554737074.db2.gz RWDVEYOCMZFOJB-LITSAYRRSA-N 0 2 527.713 4.830 50 0 KJAALN COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccn3)C[C@@H]2CCC(=O)Nc2cccc(C)c2)CC1 ZINC000101345168 554737096 /nfs/dbraw/zinc/73/70/96/554737096.db2.gz MJFCZPIOXCGZSH-LITSAYRRSA-N 0 2 527.713 4.830 50 0 KJAALN COc1ccc(C(NCCc2c(C)[nH]c3ccc(OC)cc32)=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000101380704 554748023 /nfs/dbraw/zinc/74/80/23/554748023.db2.gz XUPMVUDJKLPGHO-DQSJHHFOSA-N 0 2 538.604 4.628 50 0 KJAALN COc1ccc2[nH]cc(CCNC(c3ccc(Cl)cc3)=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c2c1 ZINC000101380731 554748082 /nfs/dbraw/zinc/74/80/82/554748082.db2.gz BDNONFXLKVQKQA-OCEACIFDSA-N 0 2 528.996 4.965 50 0 KJAALN COc1ccc(C(NCCc2c[nH]c3ccccc23)=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000101380790 554748053 /nfs/dbraw/zinc/74/80/53/554748053.db2.gz FNZNINQJUUJEJA-OCOZRVBESA-N 0 2 559.420 4.765 50 0 KJAALN COc1ccc(C(NCCc2c[nH]c3ccc(OC)cc23)=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000101380792 554748030 /nfs/dbraw/zinc/74/80/30/554748030.db2.gz VKGMTXWWZLKLTL-OCEACIFDSA-N 0 2 589.446 4.774 50 0 KJAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c(C)[nH]c4ccc(OC)cc43)c3ccc(C)cc3)C2=O)cc1 ZINC000101380847 554748395 /nfs/dbraw/zinc/74/83/95/554748395.db2.gz YQHBBGHSHGMAQW-BYYHNAKLSA-N 0 2 538.604 4.628 50 0 KJAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c4ccc(OC)cc34)c3ccc(Cl)cc3)C2=O)cc1 ZINC000101380861 554748404 /nfs/dbraw/zinc/74/84/04/554748404.db2.gz HDTWMQXEYUUAJI-OCEACIFDSA-N 0 2 544.995 4.665 50 0 KJAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c(C)[nH]c4ccc(OC)cc43)c3ccc(Cl)cc3)C2=O)cc1 ZINC000101380871 554748398 /nfs/dbraw/zinc/74/83/98/554748398.db2.gz ZXDSQISFTUKNOS-CYYJNZCTSA-N 0 2 559.022 4.973 50 0 KJAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c4ccc(F)cc34)c3ccc(Cl)cc3)C2=O)cc1 ZINC000101380874 554748344 /nfs/dbraw/zinc/74/83/44/554748344.db2.gz RBSWJFXSFNWMPN-OCOZRVBESA-N 0 2 532.959 4.795 50 0 KJAALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=C(NCCc1c[nH]c2ccccc12)c1ccccc1 ZINC000101381639 554748578 /nfs/dbraw/zinc/74/85/78/554748578.db2.gz POTVMYWNYLAGKS-WCWDXBQESA-N 0 2 529.394 4.757 50 0 KJAALN COc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nnc2-c2ccccc2)cc1 ZINC000101401687 554760134 /nfs/dbraw/zinc/76/01/34/554760134.db2.gz CJKUBYCRMKNDMW-UHFFFAOYSA-N 0 2 578.701 4.931 50 0 KJAALN CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nnc1-c1cccc(Cl)c1 ZINC000101404808 554761309 /nfs/dbraw/zinc/76/13/09/554761309.db2.gz VGMZIZURHZEYMR-UHFFFAOYSA-N 0 2 535.076 4.607 50 0 KJAALN O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000101405415 554761503 /nfs/dbraw/zinc/76/15/03/554761503.db2.gz BFFWKNIHIFEBFX-UHFFFAOYSA-N 0 2 578.701 4.834 50 0 KJAALN Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccc(C(C)C)cc5)CC4)cc3)o2)cc1 ZINC000101405418 554761543 /nfs/dbraw/zinc/76/15/43/554761543.db2.gz VPWFMPOLMGTRBU-UHFFFAOYSA-N 0 2 530.650 4.982 50 0 KJAALN Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nnc2-c2ccncc2)cc1 ZINC000101406739 554761953 /nfs/dbraw/zinc/76/19/53/554761953.db2.gz VVNQEOLRAXCIFT-UHFFFAOYSA-N 0 2 563.690 4.626 50 0 KJAALN Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)nnc2-c2ccncc2)cc1 ZINC000101406741 554761982 /nfs/dbraw/zinc/76/19/82/554761982.db2.gz XDJCRIRBGHRECE-UHFFFAOYSA-N 0 2 586.703 4.576 50 0 KJAALN CCOc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nnc2-c2ccncc2)cc1 ZINC000101406753 554762010 /nfs/dbraw/zinc/76/20/10/554762010.db2.gz WXXXYOFJBGMSIJ-UHFFFAOYSA-N 0 2 593.716 4.716 50 0 KJAALN Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nnc2-c2cccnc2)cc1 ZINC000101406933 554762014 /nfs/dbraw/zinc/76/20/14/554762014.db2.gz VIISNBFXJBVRTQ-UHFFFAOYSA-N 0 2 563.690 4.626 50 0 KJAALN COc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nnc2-c2ccco2)cc1 ZINC000101407634 554762453 /nfs/dbraw/zinc/76/24/53/554762453.db2.gz RCOTUZKQRSXLMY-UHFFFAOYSA-N 0 2 568.662 4.524 50 0 KJAALN CCOc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nnc2-c2ccco2)cc1 ZINC000101407692 554762420 /nfs/dbraw/zinc/76/24/20/554762420.db2.gz NTZPVZIJMFUGJL-UHFFFAOYSA-N 0 2 582.689 4.914 50 0 KJAALN COc1ccc(CSc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)s2)cc1 ZINC000101408190 554762888 /nfs/dbraw/zinc/76/28/88/554762888.db2.gz OERFQPYSKXJIAK-UHFFFAOYSA-N 0 2 588.762 4.777 50 0 KJAALN CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCc4ccc(OC)cc4)CC3)s2)cc1 ZINC000101450960 554775423 /nfs/dbraw/zinc/77/54/23/554775423.db2.gz VDEZDZKSQGMKSK-UHFFFAOYSA-N 0 2 546.697 4.881 50 0 KJAALN CCOc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000101483974 554785075 /nfs/dbraw/zinc/78/50/75/554785075.db2.gz HNBNVFHOLBGGIG-UHFFFAOYSA-N 0 2 593.712 4.773 50 0 KJAALN COc1ccccc1NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1 ZINC000101622539 554810001 /nfs/dbraw/zinc/81/00/01/554810001.db2.gz OJPXMALJCJTNOC-UHFFFAOYSA-N 0 2 519.355 4.916 50 0 KJAALN COc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1 ZINC000101622539 554809999 /nfs/dbraw/zinc/80/99/99/554809999.db2.gz OJPXMALJCJTNOC-UHFFFAOYSA-N 0 2 519.355 4.916 50 0 KJAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCCc4ccc(OC)c(OC)c4)cc3)c(=O)c2cc1OCC ZINC000101645509 554815398 /nfs/dbraw/zinc/81/53/98/554815398.db2.gz BJKSMHAHCOAEHM-UHFFFAOYSA-N 0 2 563.676 4.894 50 0 KJAALN COc1cc(-c2nc(=O)c(CCC(=O)NCc3cccc(C(F)(F)F)c3)n[nH]2)ccc1OCc1ccccc1 ZINC000101666018 554822567 /nfs/dbraw/zinc/82/25/67/554822567.db2.gz MBNJWYHDTGIRSQ-UHFFFAOYSA-N 0 2 538.526 4.687 50 0 KJAALN COc1cc(-c2nc(=O)c(CCC(=O)NCCCc3ccccc3)n[nH]2)ccc1OCc1cccc(Cl)c1 ZINC000101666698 554822629 /nfs/dbraw/zinc/82/26/29/554822629.db2.gz ALYZUABWHSCFHQ-UHFFFAOYSA-N 0 2 533.028 4.755 50 0 KJAALN O=C(N/C(=C\c1cccc(Br)c1)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1Cl ZINC000101666959 554822822 /nfs/dbraw/zinc/82/28/22/554822822.db2.gz FINJAPLLAZHUDB-IVGYBKNSSA-N 0 2 552.856 4.681 50 0 biogenic KJAALN COc1cc(-c2nc(=O)c(CCC(=O)NCc3cccc(C(F)(F)F)c3)n[nH]2)ccc1OCc1cccc(F)c1 ZINC000101666978 554822812 /nfs/dbraw/zinc/82/28/12/554822812.db2.gz STHSKJRMLHUAET-UHFFFAOYSA-N 0 2 556.516 4.826 50 0 KJAALN Cc1c(C(=O)[O-])nn(C(C)(C)C)c1Oc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000101748608 554834601 /nfs/dbraw/zinc/83/46/01/554834601.db2.gz FDEBSGAICOIYKR-UHFFFAOYSA-N 0 2 623.654 4.644 50 0 KJAALN O=C1N[C@H](c2ccc(-c3ccc(Br)cc3)o2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000101786963 554838722 /nfs/dbraw/zinc/83/87/22/554838722.db2.gz ZLHGPYDCTXLOSU-FRQCXROJSA-N 0 2 515.307 4.875 50 0 KJAALN O=C1N[C@H](c2ccc(-c3ccc(Br)cc3)o2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000101786967 554838652 /nfs/dbraw/zinc/83/86/52/554838652.db2.gz ZLHGPYDCTXLOSU-GPMSIDNRSA-N 0 2 515.307 4.875 50 0 KJAALN CC(C)C[C@@H](C)[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 ZINC000101813862 554839896 /nfs/dbraw/zinc/83/98/96/554839896.db2.gz IEAISOOVVZZUDR-QGZVFWFLSA-N 0 2 532.613 4.569 50 0 KJAALN CC(C)C[C@H](C)[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 ZINC000101813867 554839984 /nfs/dbraw/zinc/83/99/84/554839984.db2.gz IEAISOOVVZZUDR-KRWDZBQOSA-N 0 2 532.613 4.569 50 0 KJAALN CC(C)Cc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5cccc[nH+]5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000101873369 554845752 /nfs/dbraw/zinc/84/57/52/554845752.db2.gz SSMGMPZPFHVUMQ-UHFFFAOYSA-N 0 2 545.665 4.654 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@H](c3ccccc3)C2)cc1 ZINC000101958504 554853316 /nfs/dbraw/zinc/85/33/16/554853316.db2.gz NIPUPSVMESGDDN-DHLKQENFSA-N 0 2 528.590 4.602 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000101958507 554853343 /nfs/dbraw/zinc/85/33/43/554853343.db2.gz NIPUPSVMESGDDN-RDGATRHJSA-N 0 2 528.590 4.602 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@H](c3ccccc3)C2)cc1 ZINC000101958511 554853327 /nfs/dbraw/zinc/85/33/27/554853327.db2.gz NIPUPSVMESGDDN-WIOPSUGQSA-N 0 2 528.590 4.602 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000101958514 554853299 /nfs/dbraw/zinc/85/32/99/554853299.db2.gz NIPUPSVMESGDDN-RCZVLFRGSA-N 0 2 528.590 4.602 50 0 KJAALN COc1cccc(COc2ccc(-c3nc(=O)c(CCC(=O)N4CCC(Cc5ccccc5)CC4)n[nH]3)cc2OC)c1 ZINC000101958784 554853356 /nfs/dbraw/zinc/85/33/56/554853356.db2.gz PMMOQRWUJVJWHL-UHFFFAOYSA-N 0 2 568.674 4.842 50 0 KJAALN CCOC(=O)c1ccc(-c2coc3cc(OC(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C)cc(O)c3c2=O)o1 ZINC000101968452 554854198 /nfs/dbraw/zinc/85/41/98/554854198.db2.gz RALIBZKDNYJADN-VWLOTQADSA-N 0 2 549.532 4.792 50 0 KJAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101969904 554856282 /nfs/dbraw/zinc/85/62/82/554856282.db2.gz ADAUXGJMQUAZOM-UIOOFZCWSA-N 0 2 544.633 4.890 50 0 KJAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101969908 554856169 /nfs/dbraw/zinc/85/61/69/554856169.db2.gz ADAUXGJMQUAZOM-FTJBHMTQSA-N 0 2 544.633 4.890 50 0 KJAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101969913 554856289 /nfs/dbraw/zinc/85/62/89/554856289.db2.gz ADAUXGJMQUAZOM-IZZNHLLZSA-N 0 2 544.633 4.890 50 0 KJAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101969916 554856120 /nfs/dbraw/zinc/85/61/20/554856120.db2.gz ADAUXGJMQUAZOM-CLJLJLNGSA-N 0 2 544.633 4.890 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(OC)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969952 554856273 /nfs/dbraw/zinc/85/62/73/554856273.db2.gz PCHVGGCUFZVCPM-UIOOFZCWSA-N 0 2 544.633 4.890 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(OC)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969955 554856133 /nfs/dbraw/zinc/85/61/33/554856133.db2.gz PCHVGGCUFZVCPM-FTJBHMTQSA-N 0 2 544.633 4.890 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(OC)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969958 554856215 /nfs/dbraw/zinc/85/62/15/554856215.db2.gz PCHVGGCUFZVCPM-IZZNHLLZSA-N 0 2 544.633 4.890 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(OC)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969961 554856196 /nfs/dbraw/zinc/85/61/96/554856196.db2.gz PCHVGGCUFZVCPM-CLJLJLNGSA-N 0 2 544.633 4.890 50 0 KJAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1 ZINC000101972673 554861040 /nfs/dbraw/zinc/86/10/40/554861040.db2.gz QODICRJGZKULRM-OZXSUGGESA-N 0 2 542.617 4.910 50 0 KJAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1 ZINC000101972678 554861078 /nfs/dbraw/zinc/86/10/78/554861078.db2.gz QODICRJGZKULRM-BVAGGSTKSA-N 0 2 542.617 4.910 50 0 KJAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1 ZINC000101972682 554860949 /nfs/dbraw/zinc/86/09/49/554860949.db2.gz QODICRJGZKULRM-JYFHCDHNSA-N 0 2 542.617 4.910 50 0 KJAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1 ZINC000101972686 554861055 /nfs/dbraw/zinc/86/10/55/554861055.db2.gz QODICRJGZKULRM-ZEQKJWHPSA-N 0 2 542.617 4.910 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101973426 554862322 /nfs/dbraw/zinc/86/23/22/554862322.db2.gz CDWNFIVQTQSKCR-OZXSUGGESA-N 0 2 542.617 4.910 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101973432 554862335 /nfs/dbraw/zinc/86/23/35/554862335.db2.gz CDWNFIVQTQSKCR-BVAGGSTKSA-N 0 2 542.617 4.910 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101973434 554862295 /nfs/dbraw/zinc/86/22/95/554862295.db2.gz CDWNFIVQTQSKCR-JYFHCDHNSA-N 0 2 542.617 4.910 50 0 KJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101973440 554862373 /nfs/dbraw/zinc/86/23/73/554862373.db2.gz CDWNFIVQTQSKCR-ZEQKJWHPSA-N 0 2 542.617 4.910 50 0 KJAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccc(OC)c4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101973542 554862571 /nfs/dbraw/zinc/86/25/71/554862571.db2.gz CRFDREDRGWFGKX-UIOOFZCWSA-N 0 2 544.633 4.890 50 0 KJAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccc(OC)c4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101973545 554862640 /nfs/dbraw/zinc/86/26/40/554862640.db2.gz CRFDREDRGWFGKX-FTJBHMTQSA-N 0 2 544.633 4.890 50 0 KJAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccc(OC)c4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101973549 554862692 /nfs/dbraw/zinc/86/26/92/554862692.db2.gz CRFDREDRGWFGKX-IZZNHLLZSA-N 0 2 544.633 4.890 50 0 KJAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccc(OC)c4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101973554 554862702 /nfs/dbraw/zinc/86/27/02/554862702.db2.gz CRFDREDRGWFGKX-CLJLJLNGSA-N 0 2 544.633 4.890 50 0 KJAALN CC(C)c1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5cccc[nH+]5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000101979049 554863378 /nfs/dbraw/zinc/86/33/78/554863378.db2.gz ISXAMOYWMVKMGW-UHFFFAOYSA-N 0 2 531.638 4.579 50 0 KJAALN CCOC(=O)[C@H](C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1nc(C)cs1 ZINC000102221170 554899128 /nfs/dbraw/zinc/89/91/28/554899128.db2.gz WCMFFDIXQNGBMV-OAQYLSRUSA-N 0 2 547.058 4.925 50 0 KJAALN CCOC(=O)[C@@H](C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1nc(C)cs1 ZINC000102221175 554899175 /nfs/dbraw/zinc/89/91/75/554899175.db2.gz WCMFFDIXQNGBMV-NRFANRHFSA-N 0 2 547.058 4.925 50 0 KJAALN COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccccc4OC)c3)c2)cc1 ZINC000102231013 554900249 /nfs/dbraw/zinc/90/02/49/554900249.db2.gz MZUFLOLDMMWSEA-UHFFFAOYSA-N 0 2 597.671 4.572 50 0 KJAALN COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000102233585 554900705 /nfs/dbraw/zinc/90/07/05/554900705.db2.gz LDEORDWKSWWZBJ-UHFFFAOYSA-N 0 2 555.609 4.688 50 0 KJAALN COc1ccc(-c2noc(-c3cn(Cc4ccc(NS(=O)(=O)c5ccccc5F)cc4)cn3)n2)cc1OC ZINC000102278399 554906591 /nfs/dbraw/zinc/90/65/91/554906591.db2.gz OTGSSTYWINGZAF-UHFFFAOYSA-N 0 2 535.557 4.606 50 0 KJAALN COc1cc(-c2nc(=O)c(CCC(=O)N3CCC(Cc4ccccc4)CC3)n[nH]2)ccc1OCc1cccc(F)c1 ZINC000102433804 554927629 /nfs/dbraw/zinc/92/76/29/554927629.db2.gz ZHOQFZAPSMSRRE-UHFFFAOYSA-N 0 2 556.638 4.973 50 0 KJAALN Cc1ccc(N2CCN(C(=O)C3CCN(c4cccc5c4C(=O)N([C@@H](C)c4nccs4)C5=O)CC3)CC2)c(C)c1 ZINC000102641555 554990703 /nfs/dbraw/zinc/99/07/03/554990703.db2.gz JGQRVWBOMDZDHF-QFIPXVFZSA-N 0 2 557.720 4.682 50 0 KJAALN Cc1ccc(N2CCN(C(=O)C3CCN(c4cccc5c4C(=O)N([C@H](C)c4nccs4)C5=O)CC3)CC2)c(C)c1 ZINC000102641558 554990733 /nfs/dbraw/zinc/99/07/33/554990733.db2.gz JGQRVWBOMDZDHF-JOCHJYFZSA-N 0 2 557.720 4.682 50 0 KJAALN Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(Cn3c(=O)c4cc5c(cc4[nH]c3=S)OCO5)cc2)CC1 ZINC000102755361 555047399 /nfs/dbraw/zinc/04/73/99/555047399.db2.gz AUPKVARISWYUEV-UHFFFAOYSA-N 0 2 549.052 4.760 50 0 KJAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3)c(=O)c2cc1OCC ZINC000102756628 555049482 /nfs/dbraw/zinc/04/94/82/555049482.db2.gz WXAKAZXJIWJZQS-UHFFFAOYSA-N 0 2 544.677 4.867 50 0 KJAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N4CCN(c5ccccc5OC)CC4)cc3)c(=O)c2cc1OCC ZINC000102756640 555049455 /nfs/dbraw/zinc/04/94/55/555049455.db2.gz ZXRVLLYLRWGWPR-UHFFFAOYSA-N 0 2 574.703 4.876 50 0 KJAALN COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O ZINC000102860682 555091018 /nfs/dbraw/zinc/09/10/18/555091018.db2.gz SMDIBZMTIKMSKW-MHLNXUHPSA-N 0 2 529.574 4.585 50 0 KJAALN COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)ccc1OC(=O)C[C@H]1SC(=O)NC1=O ZINC000102860687 555090958 /nfs/dbraw/zinc/09/09/58/555090958.db2.gz SMDIBZMTIKMSKW-SGGJORCASA-N 0 2 529.574 4.585 50 0 KJAALN COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 ZINC000102909111 555141984 /nfs/dbraw/zinc/14/19/84/555141984.db2.gz XXFBGOQROSCMKF-UHFFFAOYSA-N 0 2 529.578 4.897 50 0 KJAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1 ZINC000102926410 555150891 /nfs/dbraw/zinc/15/08/91/555150891.db2.gz GLEFYLWMAPOUFW-UHFFFAOYSA-N 0 2 537.667 4.657 50 0 KJAALN CCOc1cc(C(=O)NC(=S)Nc2ccccc2NS(=O)(=O)c2cccs2)cc(OCC)c1OCC ZINC000102929532 555155336 /nfs/dbraw/zinc/15/53/36/555155336.db2.gz ZXOLCGYOMZOHEK-UHFFFAOYSA-N 0 2 549.696 4.872 50 0 KJAALN CCCC[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000102934384 555161537 /nfs/dbraw/zinc/16/15/37/555161537.db2.gz OWXXLULDVPESHP-QFIPXVFZSA-N 0 2 531.034 4.902 50 0 KJAALN CCCC[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000102934386 555161570 /nfs/dbraw/zinc/16/15/70/555161570.db2.gz OWXXLULDVPESHP-JOCHJYFZSA-N 0 2 531.034 4.902 50 0 KJAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=S)N=P(c2ccncc2)(N(C)C)N(C)C)ccc1Cl ZINC000102934751 555161815 /nfs/dbraw/zinc/16/18/15/555161815.db2.gz RKUIPKANVMIUTF-UHFFFAOYSA-N 0 2 567.077 4.721 50 0 KJAALN COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3cc(S(=O)(=O)Nc4ccccc4OC)ccc3C)c2)cc1 ZINC000102938562 555167025 /nfs/dbraw/zinc/16/70/25/555167025.db2.gz IATANOJXEAFXFJ-UHFFFAOYSA-N 0 2 597.671 4.572 50 0 KJAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)c(Cl)cc2Cl)cc1Cl ZINC000102971892 555181837 /nfs/dbraw/zinc/18/18/37/555181837.db2.gz SCCRIQJIOZXVPN-TXEJJXNPSA-N 0 2 537.849 4.714 50 0 KJAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3C[C@H](C)O[C@@H](C)C3)c(Cl)cc2Cl)cc1Cl ZINC000102971893 555181875 /nfs/dbraw/zinc/18/18/75/555181875.db2.gz SCCRIQJIOZXVPN-RYUDHWBXSA-N 0 2 537.849 4.714 50 0 KJAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c(Cl)cc2Cl)cc1Cl ZINC000102971896 555181926 /nfs/dbraw/zinc/18/19/26/555181926.db2.gz SCCRIQJIOZXVPN-VXGBXAGGSA-N 0 2 537.849 4.714 50 0 KJAALN COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2F)ccc1N1CCCC1 ZINC000102972490 555182184 /nfs/dbraw/zinc/18/21/84/555182184.db2.gz AUNRHQDUIINAIW-UHFFFAOYSA-N 0 2 540.038 4.690 50 0 KJAALN CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F ZINC000102973318 555183334 /nfs/dbraw/zinc/18/33/34/555183334.db2.gz UCPXNAFBZBLMHG-UHFFFAOYSA-N 0 2 526.986 4.733 50 0 KJAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)N3CCCC3)c(Cl)cc2Cl)cc1Cl ZINC000102975350 555185480 /nfs/dbraw/zinc/18/54/80/555185480.db2.gz XEJDVVPRMOMOIM-LBPRGKRZSA-N 0 2 565.859 4.633 50 0 KJAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N3CCCC3)c(Cl)cc2Cl)cc1Cl ZINC000102975352 555185409 /nfs/dbraw/zinc/18/54/09/555185409.db2.gz XEJDVVPRMOMOIM-GFCCVEGCSA-N 0 2 565.859 4.633 50 0 KJAALN COc1ccccc1NC(=O)c1cc(C(=O)c2cc(Br)ccc2O)cn(-c2ccccc2OC)c1=O ZINC000102988333 555191567 /nfs/dbraw/zinc/19/15/67/555191567.db2.gz QKUIAWIDOHKFNX-UHFFFAOYSA-N 0 2 549.377 4.806 50 0 KJAALN COc1ccc(CCNC(=O)c2cc(C(=O)c3cc(Br)ccc3O)cn(CCc3ccc(OC)cc3)c2=O)cc1 ZINC000102988353 555191553 /nfs/dbraw/zinc/19/15/53/555191553.db2.gz NNIUZADYMXFPDZ-UHFFFAOYSA-N 0 2 605.485 4.780 50 0 KJAALN CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(OC)c(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c2)cc1 ZINC000102990496 555192291 /nfs/dbraw/zinc/19/22/91/555192291.db2.gz YCQRSESGFLYSBD-MRXNPFEDSA-N 0 2 577.055 4.913 50 0 KJAALN CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(OC)c(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c2)cc1 ZINC000102990499 555192258 /nfs/dbraw/zinc/19/22/58/555192258.db2.gz YCQRSESGFLYSBD-INIZCTEOSA-N 0 2 577.055 4.913 50 0 KJAALN CCn1nc(C(=O)Nc2ccc(F)c(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)c2ccccc2c1=O ZINC000102994362 555194514 /nfs/dbraw/zinc/19/45/14/555194514.db2.gz VKIASWHHRVKNFG-UHFFFAOYSA-N 0 2 534.491 4.627 50 0 KJAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)ccc1Cl ZINC000102999709 555199457 /nfs/dbraw/zinc/19/94/57/555199457.db2.gz YJFXQQAYEOEDAT-UHFFFAOYSA-N 0 2 608.138 4.975 50 0 KJAALN COc1ccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)N2CCOCC2)cc1 ZINC000102999888 555199800 /nfs/dbraw/zinc/19/98/00/555199800.db2.gz PJMRVSUUPONJMW-HXUWFJFHSA-N 0 2 570.520 4.668 50 0 KJAALN COc1ccc([C@H](CNC(=O)c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)N2CCOCC2)cc1 ZINC000102999891 555199815 /nfs/dbraw/zinc/19/98/15/555199815.db2.gz PJMRVSUUPONJMW-FQEVSTJZSA-N 0 2 570.520 4.668 50 0 KJAALN O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000103000667 555200563 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