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)COc3ccc(Cl)cc3Cl)cc2)nc(OC)n1 ZINC000000670681 551518978 /nfs/dbraw/zinc/51/89/78/551518978.db2.gz ZUAQQZZAZWTBEH-UHFFFAOYSA-N 0 2 513.359 3.619 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)cc2)nc(OC)n1 ZINC000000672798 551519747 /nfs/dbraw/zinc/51/97/47/551519747.db2.gz JFDBFJSFAIBTSP-UHFFFAOYSA-N 0 2 530.456 3.784 50 0 KHAALN COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c(Br)c(OC)c1OC ZINC000000710178 551533012 /nfs/dbraw/zinc/53/30/12/551533012.db2.gz UPGGWWLIIWIGFB-UHFFFAOYSA-N 0 2 551.419 3.935 50 0 KHAALN COc1ccc(NS(=O)(=O)c2ccc(NC(NC(=O)c3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)nn1 ZINC000000721342 551537790 /nfs/dbraw/zinc/53/77/90/551537790.db2.gz ATHLTWNVPUNNOA-UHFFFAOYSA-N 0 2 549.453 3.949 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)cc2)nc(OC)n1 ZINC000000934279 551586703 /nfs/dbraw/zinc/58/67/03/551586703.db2.gz OHIASSGJJAUPRZ-UHFFFAOYSA-N 0 2 518.551 3.778 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)nc(C)n1 ZINC000000935672 551587085 /nfs/dbraw/zinc/58/70/85/551587085.db2.gz SYRFAFLJWMTJOV-INIZCTEOSA-N 0 2 508.556 3.715 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)nc(C)n1 ZINC000000935673 551587074 /nfs/dbraw/zinc/58/70/74/551587074.db2.gz SYRFAFLJWMTJOV-MRXNPFEDSA-N 0 2 508.556 3.715 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cc(Br)ccc4oc3=O)cc2)no1 ZINC000000950486 551589144 /nfs/dbraw/zinc/58/91/44/551589144.db2.gz BERHSMVSEWDCDQ-UHFFFAOYSA-N 0 2 504.318 3.905 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc2)no1 ZINC000000959482 551590095 /nfs/dbraw/zinc/59/00/95/551590095.db2.gz HHVLGQKJCXUSDL-HSZRJFAPSA-N 0 2 530.562 3.630 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc2)no1 ZINC000000959483 551590009 /nfs/dbraw/zinc/59/00/09/551590009.db2.gz HHVLGQKJCXUSDL-QHCPKHFHSA-N 0 2 530.562 3.630 50 0 KHAALN CCOC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cc(Br)c(Cl)s2)c1 ZINC000001030651 551598086 /nfs/dbraw/zinc/59/80/86/551598086.db2.gz QNBDIJUSIIMDQQ-UHFFFAOYSA-N 0 2 509.831 3.978 50 0 KHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3I)cc2)s1 ZINC000001079223 551605541 /nfs/dbraw/zinc/60/55/41/551605541.db2.gz QNPZGZZSDHTSIO-UHFFFAOYSA-N 0 2 514.370 3.758 50 0 KHAALN CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1 ZINC000001097882 551607863 /nfs/dbraw/zinc/60/78/63/551607863.db2.gz VRMUVXXMRLQCIQ-MRXNPFEDSA-N 0 2 500.577 3.826 50 0 KHAALN CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1 ZINC000001097883 551607892 /nfs/dbraw/zinc/60/78/92/551607892.db2.gz VRMUVXXMRLQCIQ-INIZCTEOSA-N 0 2 500.577 3.826 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)nc(OC)n1 ZINC000001100703 551608656 /nfs/dbraw/zinc/60/86/56/551608656.db2.gz IOHWQGDLRLJRED-UHFFFAOYSA-N 0 2 506.968 3.582 50 0 KHAALN COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1I ZINC000001104507 551609446 /nfs/dbraw/zinc/60/94/46/551609446.db2.gz BFZHPMAMLGTTGT-UHFFFAOYSA-N 0 2 515.354 3.809 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(NC(=O)c3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)nc(OC)n1 ZINC000001274692 551635465 /nfs/dbraw/zinc/63/54/65/551635465.db2.gz KIPKLJRIRCSRRC-UHFFFAOYSA-N 0 2 579.479 3.957 50 0 KHAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N[C@@H](C)c4ccc(F)cc4)CC3)cc21 ZINC000001443366 551673794 /nfs/dbraw/zinc/67/37/94/551673794.db2.gz FNPRBBHKPQWLSO-HNNXBMFYSA-N 0 2 500.571 3.756 50 0 KHAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N[C@H](C)c4ccc(F)cc4)CC3)cc21 ZINC000001443367 551673750 /nfs/dbraw/zinc/67/37/50/551673750.db2.gz FNPRBBHKPQWLSO-OAHLLOKOSA-N 0 2 500.571 3.756 50 0 KHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(I)cc3)cc2)s1 ZINC000001506190 551683197 /nfs/dbraw/zinc/68/31/97/551683197.db2.gz GBLPUODYXLTOBO-UHFFFAOYSA-N 0 2 514.370 3.758 50 0 KHAALN COc1ccc(NS(=O)(=O)c2ccc(NC(NC(=O)CC(C)C)(C(F)(F)F)C(F)(F)F)cc2)nn1 ZINC000001645399 551687634 /nfs/dbraw/zinc/68/76/34/551687634.db2.gz AZZCLSSLIAFDBY-UHFFFAOYSA-N 0 2 529.463 3.681 50 0 KHAALN COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(Br)c(OC)c1OC ZINC000001747622 551692128 /nfs/dbraw/zinc/69/21/28/551692128.db2.gz CCXRJEUCAUOMGC-UHFFFAOYSA-N 0 2 528.406 3.985 50 0 KHAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000001770492 551696019 /nfs/dbraw/zinc/69/60/19/551696019.db2.gz PAWFZLULGWFYCV-UHFFFAOYSA-N 0 2 520.658 3.761 50 0 KHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)s1 ZINC000001770494 551696031 /nfs/dbraw/zinc/69/60/31/551696031.db2.gz HNVMWWQLFVZCBA-UHFFFAOYSA-N 0 2 549.700 3.718 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)no1 ZINC000001774952 551697288 /nfs/dbraw/zinc/69/72/88/551697288.db2.gz ARIXLMMDHAEAEK-UHFFFAOYSA-N 0 2 518.617 3.601 50 0 KHAALN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 ZINC000001781120 551698365 /nfs/dbraw/zinc/69/83/65/551698365.db2.gz JGPPPPZJVIUYGX-UHFFFAOYSA-N 0 2 520.633 3.847 50 0 KHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)cc3)cc2)s1 ZINC000001794621 551702399 /nfs/dbraw/zinc/70/23/99/551702399.db2.gz XVJDPUMQAURDNY-CALCHBBNSA-N 0 2 563.727 3.820 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4cc(Br)c(C)nc4[nH]3)cc2)nc(C)n1 ZINC000001878450 551723600 /nfs/dbraw/zinc/72/36/00/551723600.db2.gz ABVKALPEYOVPOI-UHFFFAOYSA-N 0 2 562.475 3.967 50 0 KHAALN CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000001881351 551724238 /nfs/dbraw/zinc/72/42/38/551724238.db2.gz NOTQEICVZRXTRG-UHFFFAOYSA-N 0 2 553.670 3.815 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(NC(C)=O)nc4C)cs3)cc2)nc(OC)n1 ZINC000001895829 551727503 /nfs/dbraw/zinc/72/75/03/551727503.db2.gz KRDJPOVMBYYLOQ-UHFFFAOYSA-N 0 2 547.644 3.885 50 0 KHAALN COC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(F)(F)F ZINC000002050338 551738277 /nfs/dbraw/zinc/73/82/77/551738277.db2.gz NCBIDVVZCAYKJE-SFHVURJKSA-N 0 2 521.926 3.627 50 0 KHAALN COC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(F)(F)F ZINC000002050339 551738338 /nfs/dbraw/zinc/73/83/38/551738338.db2.gz NCBIDVVZCAYKJE-GOSISDBHSA-N 0 2 521.926 3.627 50 0 KHAALN COC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(F)(F)F ZINC000002050340 551738322 /nfs/dbraw/zinc/73/83/22/551738322.db2.gz WGEMXLBTMLNEEX-SFHVURJKSA-N 0 2 521.926 3.627 50 0 KHAALN COC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(F)(F)F ZINC000002050341 551738326 /nfs/dbraw/zinc/73/83/26/551738326.db2.gz WGEMXLBTMLNEEX-GOSISDBHSA-N 0 2 521.926 3.627 50 0 KHAALN CCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)(C(F)(F)F)C(F)(F)F ZINC000002050576 551738559 /nfs/dbraw/zinc/73/85/59/551738559.db2.gz VKLIUPRGYZUSTA-UHFFFAOYSA-N 0 2 515.436 3.873 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)cc2)nc(OC)n1 ZINC000002060961 551742608 /nfs/dbraw/zinc/74/26/08/551742608.db2.gz ZQEDWROWPYWTBE-QNGOZBTKSA-N 0 2 565.633 3.766 50 0 KHAALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002067149 551745647 /nfs/dbraw/zinc/74/56/47/551745647.db2.gz OBOMQHBXQPCFBE-FNGUVFISSA-N 0 2 513.413 3.569 50 0 KHAALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002067151 551745696 /nfs/dbraw/zinc/74/56/96/551745696.db2.gz OBOMQHBXQPCFBE-CNSVBDKNSA-N 0 2 513.413 3.569 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3cccc4ccccc43)cc2)nc(OC)n1 ZINC000002135467 551773463 /nfs/dbraw/zinc/77/34/63/551773463.db2.gz ZDWGJBRYNKTPRN-UHFFFAOYSA-N 0 2 537.623 3.504 50 0 KHAALN O=C(NC(NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 ZINC000002140263 551774885 /nfs/dbraw/zinc/77/48/85/551774885.db2.gz HEXYBRJMLVMRGX-PJFSTRORSA-N 0 2 534.296 3.922 50 0 biogenic KHAALN CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)F ZINC000002196008 551791967 /nfs/dbraw/zinc/79/19/67/551791967.db2.gz YHSRVCSUHVYVRU-HXUWFJFHSA-N 0 2 528.534 3.608 50 0 KHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)s1 ZINC000002219243 551795588 /nfs/dbraw/zinc/79/55/88/551795588.db2.gz MVEPFCWTXRBHTK-UHFFFAOYSA-N 0 2 526.463 3.791 50 0 KHAALN Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000002226783 551797090 /nfs/dbraw/zinc/79/70/90/551797090.db2.gz AHDVYFYWHFFYMI-UHFFFAOYSA-N 0 2 517.611 3.790 50 0 KHAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1 ZINC000002301795 551808051 /nfs/dbraw/zinc/80/80/51/551808051.db2.gz QLJROTHSUXTLKN-UHFFFAOYSA-N 0 2 502.600 3.716 50 0 KHAALN O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1I ZINC000002316451 552092717 /nfs/dbraw/zinc/09/27/17/552092717.db2.gz VDANFSITXSRQAZ-UHFFFAOYSA-N 0 2 544.421 3.675 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)cc2)nc(OC)n1 ZINC000002551761 552129222 /nfs/dbraw/zinc/12/92/22/552129222.db2.gz PGMVHIDROGEETP-UHFFFAOYSA-N 0 2 563.661 3.940 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3ncnc4c3cnn4Cc3ccccc3)cc2)nc(C)n1 ZINC000002595754 552134287 /nfs/dbraw/zinc/13/42/87/552134287.db2.gz QYMWCTHDOACWIN-UHFFFAOYSA-N 0 2 560.665 3.813 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4sc5c(c4c(=O)n3C)CCCC5)cc2)nc(C)n1 ZINC000002604255 552135228 /nfs/dbraw/zinc/13/52/28/552135228.db2.gz BDQCAYSJANLAQU-UHFFFAOYSA-N 0 2 570.722 3.812 50 0 KHAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 ZINC000002621773 552138063 /nfs/dbraw/zinc/13/80/63/552138063.db2.gz ZMPFDMGADXQFLN-UHFFFAOYSA-N 0 2 504.549 3.997 50 0 KHAALN COC(=O)c1c(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)sc2c1CCC2 ZINC000002624335 552138390 /nfs/dbraw/zinc/13/83/90/552138390.db2.gz JDTPARPTVIUFPB-UHFFFAOYSA-N 0 2 520.610 3.681 50 0 KHAALN O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000002640000 552142628 /nfs/dbraw/zinc/14/26/28/552142628.db2.gz WVWAEFZOFFMQRT-UHFFFAOYSA-N 0 2 517.610 3.873 50 0 KHAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002642957 552143561 /nfs/dbraw/zinc/14/35/61/552143561.db2.gz CNHKEKQLZKPLOB-UHFFFAOYSA-N 0 2 518.436 3.906 50 0 KHAALN Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)CC2)c1C ZINC000002643952 552144033 /nfs/dbraw/zinc/14/40/33/552144033.db2.gz RSEXZGOCMDHPAU-UHFFFAOYSA-N 0 2 547.724 3.929 50 0 KHAALN COc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)o2)cc1 ZINC000002645613 552144883 /nfs/dbraw/zinc/14/48/83/552144883.db2.gz AOMCMKORUHLHLS-UHFFFAOYSA-N 0 2 526.600 3.684 50 0 KHAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000002654513 552148405 /nfs/dbraw/zinc/14/84/05/552148405.db2.gz CSDFEQCNODNWNR-UHFFFAOYSA-N 0 2 527.049 3.634 50 0 KHAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O ZINC000002657502 552149713 /nfs/dbraw/zinc/14/97/13/552149713.db2.gz SHBHZNQNUGGHMX-UHFFFAOYSA-N 0 2 525.589 3.573 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 ZINC000002680334 552155223 /nfs/dbraw/zinc/15/52/23/552155223.db2.gz JKBKUMVCWJVHIR-UHFFFAOYSA-N 0 2 521.599 3.689 50 0 KHAALN Cc1c(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000002697282 552159561 /nfs/dbraw/zinc/15/95/61/552159561.db2.gz XEGKVMICWUIADM-UHFFFAOYSA-N 0 2 500.631 3.551 50 0 KHAALN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1 ZINC000002709445 552160707 /nfs/dbraw/zinc/16/07/07/552160707.db2.gz UNFDBOIRZDBWMG-UHFFFAOYSA-N 0 2 537.623 3.947 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(nc5c(C)cccn5c4=O)s3)cc2)nc(C)n1 ZINC000002722936 552165708 /nfs/dbraw/zinc/16/57/08/552165708.db2.gz DRFUNHXZWLXENS-UHFFFAOYSA-N 0 2 520.596 3.678 50 0 KHAALN CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nc21 ZINC000002751162 552175711 /nfs/dbraw/zinc/17/57/11/552175711.db2.gz OWVIDTLNJDCHFL-UHFFFAOYSA-N 0 2 525.641 3.988 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cn4cc(Br)cn4)o3)cc2)no1 ZINC000002762093 552182565 /nfs/dbraw/zinc/18/25/65/552182565.db2.gz CCHVWQOQHCEUER-UHFFFAOYSA-N 0 2 506.338 3.636 50 0 KHAALN Cc1nn(Cc2ccc(C(=O)Nn3c(C)nc4sc5c(c4c3=O)CCC5)o2)c(C)c1Br ZINC000002777791 552187777 /nfs/dbraw/zinc/18/77/77/552187777.db2.gz SKKOYJRBXGXDSE-UHFFFAOYSA-N 0 2 502.394 3.856 50 0 KHAALN Cc1nc2sc3c(c2c(=O)n1NC(=O)c1cnn2c1nc(-c1ccco1)cc2C(F)(F)F)CCC3 ZINC000002778700 552188001 /nfs/dbraw/zinc/18/80/01/552188001.db2.gz HTXJYFIFRRUNJP-UHFFFAOYSA-N 0 2 500.462 3.961 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(C)cc3Br)cc2)no1 ZINC000002842148 552199407 /nfs/dbraw/zinc/19/94/07/552199407.db2.gz GINZKTFRQJQSFJ-UHFFFAOYSA-N 0 2 539.433 3.747 50 0 KHAALN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2)cc1OC 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CCOC(=O)[C@@](NC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(SCC)s2)cc1)(OCC(F)(F)F)C(F)(F)F ZINC000003991800 552425221 /nfs/dbraw/zinc/42/52/21/552425221.db2.gz GGRIYVFNNRBOPN-QGZVFWFLSA-N 0 2 611.568 3.973 50 0 KHAALN CCOC(=O)[C@](NC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(SCC)s2)cc1)(OCC(F)(F)F)C(F)(F)F ZINC000003991801 552425167 /nfs/dbraw/zinc/42/51/67/552425167.db2.gz GGRIYVFNNRBOPN-KRWDZBQOSA-N 0 2 611.568 3.973 50 0 KHAALN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCCC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc2)n1 ZINC000003991832 552425276 /nfs/dbraw/zinc/42/52/76/552425276.db2.gz PJKZGQKNJRLZDG-UHFFFAOYSA-N 0 2 652.759 3.849 50 0 KHAALN NS(=O)(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000004006985 552425806 /nfs/dbraw/zinc/42/58/06/552425806.db2.gz SOYMHPXPFITAFZ-UHFFFAOYSA-N 0 2 534.417 3.584 50 0 KHAALN CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(C)C)cc1 ZINC000004522092 552462295 /nfs/dbraw/zinc/46/22/95/552462295.db2.gz HSGFSFXZZOGDHJ-FQEVSTJZSA-N 0 2 502.618 3.736 50 0 KHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)cc2)s1 ZINC000004522221 552462625 /nfs/dbraw/zinc/46/26/25/552462625.db2.gz XVJDPUMQAURDNY-IAGOWNOFSA-N 0 2 563.727 3.820 50 0 KHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)cc2)s1 ZINC000004522223 552462645 /nfs/dbraw/zinc/46/26/45/552462645.db2.gz XVJDPUMQAURDNY-IRXDYDNUSA-N 0 2 563.727 3.820 50 0 KHAALN CC(=O)CCC(=O)O[C@@H]1C[C@H](n2c[nH+]c3c2NC=N[C@@H]3NC(=O)c2ccccc2)O[C@@H]1O[P@@](=O)([O-])Oc1ccc(Cl)cc1 ZINC000005225308 552495555 /nfs/dbraw/zinc/49/55/55/552495555.db2.gz BFXPUCOJJXHAIP-XEZZBHEQSA-N 0 2 631.966 3.950 50 0 KHAALN CC(=O)Nc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(NC(C)=O)cc3)c3cccc4c3c2NC4=O)cc1 ZINC000006015844 552519509 /nfs/dbraw/zinc/51/95/09/552519509.db2.gz PHRIWGAVHFJVGI-UHFFFAOYSA-N 0 2 593.643 3.924 50 0 KHAALN O=C(CN1C(=O)S/C(=C/c2ccccc2)C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006023285 552520233 /nfs/dbraw/zinc/52/02/33/552520233.db2.gz OFACRNOHPCOUNB-SFQUDFHCSA-N 0 2 500.583 3.619 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(Br)cc3)cc2)nc(OC)n1 ZINC000006023862 552520636 /nfs/dbraw/zinc/52/06/36/552520636.db2.gz MOBLKAXRWBGIKP-LFYBBSHMSA-N 0 2 578.470 3.584 50 0 KHAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C/c1cccnc1)NC(=O)c1cccs1 ZINC000006038716 552520860 /nfs/dbraw/zinc/52/08/60/552520860.db2.gz GZZZEAXMTIYRCV-AQTBWJFISA-N 0 2 511.610 3.810 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(C(C)C)cc3)cc2)nc(OC)n1 ZINC000006077016 552528283 /nfs/dbraw/zinc/52/82/83/552528283.db2.gz VHIDDOAFESJTGG-VGOFMYFVSA-N 0 2 541.655 3.944 50 0 KHAALN Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000006132292 552535205 /nfs/dbraw/zinc/53/52/05/552535205.db2.gz ANMAVMURHLHRCZ-QGZVFWFLSA-N 0 2 540.623 3.531 50 0 KHAALN Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000006132294 552535278 /nfs/dbraw/zinc/53/52/78/552535278.db2.gz ANMAVMURHLHRCZ-KRWDZBQOSA-N 0 2 540.623 3.531 50 0 KHAALN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1 ZINC000006142694 552543968 /nfs/dbraw/zinc/54/39/68/552543968.db2.gz YCNBZPASAWZNDU-UHFFFAOYSA-N 0 2 551.716 3.964 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)cc2)nc(OC)n1 ZINC000006142701 552544261 /nfs/dbraw/zinc/54/42/61/552544261.db2.gz ANJOJDYXMKOWHU-UHFFFAOYSA-N 0 2 609.686 3.688 50 0 KHAALN CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc(OCC)c1OCC ZINC000006142709 552544148 /nfs/dbraw/zinc/54/41/48/552544148.db2.gz FPKXMMJEUGLKLR-UHFFFAOYSA-N 0 2 546.602 3.743 50 0 KHAALN CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2F)cc1 ZINC000006143016 552544598 /nfs/dbraw/zinc/54/45/98/552544598.db2.gz OSAOCHZBHGGTAT-AWEZNQCLSA-N 0 2 517.510 3.908 50 0 KHAALN CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2F)cc1 ZINC000006143017 552544631 /nfs/dbraw/zinc/54/46/31/552544631.db2.gz OSAOCHZBHGGTAT-CQSZACIVSA-N 0 2 517.510 3.908 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@H](C3=O)C3c5ccccc5C4c4ccccc43)cc2)nc(OC)n1 ZINC000006146386 552548018 /nfs/dbraw/zinc/54/80/18/552548018.db2.gz XUZXTZMQKGSHBD-ATEVHTGXSA-N 0 2 568.611 3.691 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)C3c5ccccc5C4c4ccccc43)cc2)nc(OC)n1 ZINC000006146387 552547945 /nfs/dbraw/zinc/54/79/45/552547945.db2.gz XUZXTZMQKGSHBD-NBAFEDJBSA-N 0 2 568.611 3.691 50 0 KHAALN O=C(NCc1cccnc1)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O ZINC000006181390 552561603 /nfs/dbraw/zinc/56/16/03/552561603.db2.gz CRTHHBPYLXFOJA-UHFFFAOYSA-N 0 2 502.474 3.673 50 0 KHAALN O=C(NCc1cccnc1)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O ZINC000006181390 552561600 /nfs/dbraw/zinc/56/16/00/552561600.db2.gz CRTHHBPYLXFOJA-UHFFFAOYSA-N 0 2 502.474 3.673 50 0 KHAALN CC(C)OCCCNC(=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O ZINC000006181413 552561737 /nfs/dbraw/zinc/56/17/37/552561737.db2.gz GXQZFJBPOKVZTQ-UHFFFAOYSA-N 0 2 511.522 3.893 50 0 KHAALN CC(C)OCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O ZINC000006181413 552561733 /nfs/dbraw/zinc/56/17/33/552561733.db2.gz GXQZFJBPOKVZTQ-UHFFFAOYSA-N 0 2 511.522 3.893 50 0 KHAALN C[C@H](NC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc2c1=O)c1ccccc1 ZINC000006181505 552562300 /nfs/dbraw/zinc/56/23/00/552562300.db2.gz YXQHSQLKOOADDR-INIZCTEOSA-N 0 2 505.552 3.591 50 0 KHAALN C[C@@H](NC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc2c1=O)c1ccccc1 ZINC000006181506 552562136 /nfs/dbraw/zinc/56/21/36/552562136.db2.gz YXQHSQLKOOADDR-MRXNPFEDSA-N 0 2 505.552 3.591 50 0 KHAALN Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccc5c(c4)OCO5)c(=O)c3c2)c1 ZINC000006181531 552562665 /nfs/dbraw/zinc/56/26/65/552562665.db2.gz PNYOVXCXTWATHP-UHFFFAOYSA-N 0 2 505.552 3.604 50 0 KHAALN COc1ccc2[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)nc2c1 ZINC000006181571 552562678 /nfs/dbraw/zinc/56/26/78/552562678.db2.gz KCAIWHFHWMBSOC-UHFFFAOYSA-N 0 2 504.981 3.547 50 0 KHAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 ZINC000006229153 552571535 /nfs/dbraw/zinc/57/15/35/552571535.db2.gz HACRLWPQUWHXMO-JOCHJYFZSA-N 0 2 536.591 3.975 50 0 KHAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 ZINC000006229154 552571526 /nfs/dbraw/zinc/57/15/26/552571526.db2.gz HACRLWPQUWHXMO-QFIPXVFZSA-N 0 2 536.591 3.975 50 0 KHAALN CCCCNC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1 ZINC000006235174 552571979 /nfs/dbraw/zinc/57/19/79/552571979.db2.gz LDFMNDNORNFILY-IRLDBZIGSA-N 0 2 580.707 3.820 50 0 KHAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)NC3CCCC3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 ZINC000006235176 552572084 /nfs/dbraw/zinc/57/20/84/552572084.db2.gz UDYHNPXWIPISAE-IRLDBZIGSA-N 0 2 592.718 3.962 50 0 KHAALN O=c1/c(=C/c2cc(Br)c(O)c(Br)c2)sc2nc3cc(Br)cnc3n12 ZINC000006456709 552590000 /nfs/dbraw/zinc/59/00/00/552590000.db2.gz VYEGTZOWFCZULT-JYOAFUTRSA-N 0 2 532.011 3.845 50 0 KHAALN Cc1nccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C(=O)Nc4ccc(S(=O)(=O)Nc5ccnc(C)n5)cc4)c3)cc2)n1 ZINC000008398012 552997987 /nfs/dbraw/zinc/99/79/87/552997987.db2.gz MOINVCABXWUPEZ-UHFFFAOYSA-N 0 2 658.722 3.990 50 0 KHAALN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(=O)c(=Cc3cccc([N+](=O)[O-])c3O)sc2=N1 ZINC000008400168 553003696 /nfs/dbraw/zinc/00/36/96/553003696.db2.gz GKLYNLVVJAWSBZ-QHCPKHFHSA-N 0 2 530.537 3.627 50 0 KHAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C\c1cccnc1)NC(=O)c1cccs1 ZINC000008426102 553017448 /nfs/dbraw/zinc/01/74/48/553017448.db2.gz GZZZEAXMTIYRCV-QGOAFFKASA-N 0 2 511.610 3.810 50 0 KHAALN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C(=O)Nc4ccc(S(=O)(=O)Nc5nccc(C)n5)cc4)c3)cc2)n1 ZINC000008432589 553026339 /nfs/dbraw/zinc/02/63/39/553026339.db2.gz ATHNJOAGEYQYPH-UHFFFAOYSA-N 0 2 658.722 3.990 50 0 KHAALN Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1 ZINC000008576276 553078341 /nfs/dbraw/zinc/07/83/41/553078341.db2.gz QGTXBBCMOHMTQW-UHFFFAOYSA-N 0 2 537.623 3.947 50 0 KHAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000008576626 553078305 /nfs/dbraw/zinc/07/83/05/553078305.db2.gz IDAROYVQKNFVGP-UHFFFAOYSA-N 0 2 514.610 3.997 50 0 KHAALN CCCCSCCCNC(=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2c1O ZINC000008583490 553079736 /nfs/dbraw/zinc/07/97/36/553079736.db2.gz QAUWOFGJWVDEJU-UHFFFAOYSA-N 0 2 503.646 3.991 50 0 aggregator KHAALN CCCCSCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2c1=O ZINC000008583490 553079734 /nfs/dbraw/zinc/07/97/34/553079734.db2.gz QAUWOFGJWVDEJU-UHFFFAOYSA-N 0 2 503.646 3.991 50 0 aggregator KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C(=C\c3ccccc3OC)NC(=O)c3ccccc3)cc2)nc(OC)n1 ZINC000008625303 553103880 /nfs/dbraw/zinc/10/38/80/553103880.db2.gz TUXXTKKYDWSVTA-HAVVHWLPSA-N 0 2 589.630 3.713 50 0 KHAALN Cc1ccc(-c2nn(-c3ccccc3)cc2C(c2c(N)nc(=S)[nH]c2O)c2c(N)[nH]c(=S)[nH]c2=O)cc1 ZINC000008636903 553105631 /nfs/dbraw/zinc/10/56/31/553105631.db2.gz KDEJECUWENWBMG-UHFFFAOYSA-N 0 2 530.639 3.684 50 0 KHAALN O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 ZINC000008685516 553114601 /nfs/dbraw/zinc/11/46/01/553114601.db2.gz AZPWNADOCZIEAW-UHFFFAOYSA-N 0 2 533.603 3.759 50 0 KHAALN O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1 ZINC000008686765 553115889 /nfs/dbraw/zinc/11/58/89/553115889.db2.gz KTYDASGRMVDRBQ-UHFFFAOYSA-N 0 2 551.593 3.898 50 0 KHAALN Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N1CCOCC1 ZINC000008686834 553116092 /nfs/dbraw/zinc/11/60/92/553116092.db2.gz FAFIQMQIJLEIEB-UHFFFAOYSA-N 0 2 556.087 3.784 50 0 aggregator KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@@H]4CC(=O)OC45CCCCC5)cc3)cc2)nc(OC)n1 ZINC000008695393 553121677 /nfs/dbraw/zinc/12/16/77/553121677.db2.gz LJMIXCNHGIBFBU-QFIPXVFZSA-N 0 2 609.661 3.751 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H]4CC(=O)OC45CCCCC5)cc3)cc2)nc(OC)n1 ZINC000008695394 553121723 /nfs/dbraw/zinc/12/17/23/553121723.db2.gz LJMIXCNHGIBFBU-JOCHJYFZSA-N 0 2 609.661 3.751 50 0 KHAALN COc1cc(CNC(Nc2ccccc2)=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OC ZINC000008757634 553136464 /nfs/dbraw/zinc/13/64/64/553136464.db2.gz OFMFPOLIVUPMRK-BZZOAKBMSA-N 0 2 516.554 3.717 50 0 KHAALN COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCCc4ccc(Cl)cc4)c(O)c3c2)c1 ZINC000008813200 553150548 /nfs/dbraw/zinc/15/05/48/553150548.db2.gz IJCRDQGVPNAEFV-UHFFFAOYSA-N 0 2 511.987 3.963 50 0 KHAALN COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCc4ccc(Cl)cc4)c(=O)c3c2)c1 ZINC000008813200 553150542 /nfs/dbraw/zinc/15/05/42/553150542.db2.gz IJCRDQGVPNAEFV-UHFFFAOYSA-N 0 2 511.987 3.963 50 0 KHAALN Cn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nc21 ZINC000008846624 553166324 /nfs/dbraw/zinc/16/63/24/553166324.db2.gz MALPGBGUIOMGKV-UHFFFAOYSA-N 0 2 511.614 3.505 50 0 KHAALN CCOC(=O)c1cccc(NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)c1 ZINC000009019193 553200984 /nfs/dbraw/zinc/20/09/84/553200984.db2.gz QOWNEECSMAEHNH-UHFFFAOYSA-N 0 2 526.590 3.554 50 0 KHAALN CCOC(=O)c1ccc(NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)cc1 ZINC000009086525 553208510 /nfs/dbraw/zinc/20/85/10/553208510.db2.gz WLVKZOBEDLNYTB-UHFFFAOYSA-N 0 2 526.590 3.554 50 0 KHAALN COc1c(N2CCN(C(=S)NCc3ccccc3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000009307877 553237136 /nfs/dbraw/zinc/23/71/36/553237136.db2.gz RJUHANIGRUFSBE-MRXNPFEDSA-N 0 2 524.618 3.768 50 0 aggregator KHAALN COc1c(N2CCN(C(=S)NCc3ccccc3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000009307878 553237151 /nfs/dbraw/zinc/23/71/51/553237151.db2.gz RJUHANIGRUFSBE-INIZCTEOSA-N 0 2 524.618 3.768 50 0 aggregator KHAALN COc1ccc(NC(=O)c2cnn3c2N=C(c2c(O)cc(C)oc2=O)C[C@H]3c2ccc(O)c(OC)c2)cc1 ZINC000009410243 553257517 /nfs/dbraw/zinc/25/75/17/553257517.db2.gz HODRLCQHIQADDP-FQEVSTJZSA-N 0 2 516.510 3.939 50 0 KHAALN COc1ccc(NC(=O)c2cnn3c2N=C(c2c(O)cc(C)oc2=O)C[C@@H]3c2ccc(O)c(OC)c2)cc1 ZINC000009410244 553257499 /nfs/dbraw/zinc/25/74/99/553257499.db2.gz HODRLCQHIQADDP-HXUWFJFHSA-N 0 2 516.510 3.939 50 0 KHAALN CC(=O)c1ccc(NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1 ZINC000009428644 553260843 /nfs/dbraw/zinc/26/08/43/553260843.db2.gz PBBRWNVSAIELEW-UHFFFAOYSA-N 0 2 508.575 3.895 50 0 KHAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC45CC6CC(CC(C6)C4)C5)CC3)cc21 ZINC000009465029 553269522 /nfs/dbraw/zinc/26/95/22/553269522.db2.gz WYDGETRYQJEJJG-UHFFFAOYSA-N 0 2 512.651 3.824 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)nc(OC)n1 ZINC000009782618 553308197 /nfs/dbraw/zinc/30/81/97/553308197.db2.gz TVFAOAMCIKSKCX-UHFFFAOYSA-N 0 2 517.614 3.635 50 0 KHAALN C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000011967788 1066503944 /nfs/dbraw/zinc/50/39/44/1066503944.db2.gz CSJUUOGIFYNWAL-LJAQVGFWSA-N 0 2 540.708 3.752 50 0 KHAALN C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000011967805 1066503809 /nfs/dbraw/zinc/50/38/09/1066503809.db2.gz CSJUUOGIFYNWAL-GDLZYMKVSA-N 0 2 540.708 3.752 50 0 KHAALN O=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000012137070 553351720 /nfs/dbraw/zinc/35/17/20/553351720.db2.gz UPLZYKGJDVRBCG-UHFFFAOYSA-N 0 2 507.612 3.586 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c(C)c3C)cc2)nc(OC)n1 ZINC000012293898 553356820 /nfs/dbraw/zinc/35/68/20/553356820.db2.gz DBVXNQQKSLVYJM-UHFFFAOYSA-N 0 2 506.968 3.582 50 0 KHAALN CC(C)c1nn2c(nc(O)c(C(c3cccs3)c3c(O)nc4sc(C(C)C)nn4c3=O)c2=O)s1 ZINC000012401765 553362590 /nfs/dbraw/zinc/36/25/90/553362590.db2.gz SLTRVOHELKIIDW-UHFFFAOYSA-N 0 2 516.630 3.515 50 0 KHAALN COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1I ZINC000012403998 553362927 /nfs/dbraw/zinc/36/29/27/553362927.db2.gz FXJLWWAXBMRTQV-UHFFFAOYSA-N 0 2 513.313 3.649 50 0 KHAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000012522082 553382964 /nfs/dbraw/zinc/38/29/64/553382964.db2.gz KARREUPFQGNVIM-QFIPXVFZSA-N 0 2 526.062 3.725 50 0 KHAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000012522082 553382961 /nfs/dbraw/zinc/38/29/61/553382961.db2.gz KARREUPFQGNVIM-QFIPXVFZSA-N 0 2 526.062 3.725 50 0 KHAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000012522083 553382883 /nfs/dbraw/zinc/38/28/83/553382883.db2.gz KARREUPFQGNVIM-JOCHJYFZSA-N 0 2 526.062 3.725 50 0 KHAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000012522083 553382881 /nfs/dbraw/zinc/38/28/81/553382881.db2.gz KARREUPFQGNVIM-JOCHJYFZSA-N 0 2 526.062 3.725 50 0 KHAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCN2C(=O)c3ccccc3C2=O)ccc1Cl ZINC000012530661 553386042 /nfs/dbraw/zinc/38/60/42/553386042.db2.gz PBQCFCOENFIEII-UHFFFAOYSA-N 0 2 513.959 3.774 50 0 KHAALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)NC(=O)NC1CCCCC1 ZINC000012546633 553391655 /nfs/dbraw/zinc/39/16/55/553391655.db2.gz MYFBAXJVDOSDCQ-CYBMUJFWSA-N 0 2 514.025 3.906 50 0 KHAALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)NC(=O)NC1CCCCC1 ZINC000012546634 553391557 /nfs/dbraw/zinc/39/15/57/553391557.db2.gz MYFBAXJVDOSDCQ-ZDUSSCGKSA-N 0 2 514.025 3.906 50 0 KHAALN COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(NC(C)=O)ccc2OC)c1 ZINC000012546656 553391885 /nfs/dbraw/zinc/39/18/85/553391885.db2.gz VIGMBKUJBPVGAT-UHFFFAOYSA-N 0 2 519.601 3.572 50 0 KHAALN NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)c1 ZINC000012548991 553392531 /nfs/dbraw/zinc/39/25/31/553392531.db2.gz VJQKVEMFGBUYQV-UHFFFAOYSA-N 0 2 506.414 3.755 50 0 KHAALN O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000012561728 553394796 /nfs/dbraw/zinc/39/47/96/553394796.db2.gz LRWZEJRQCWFFON-UHFFFAOYSA-N 0 2 517.610 3.873 50 0 KHAALN O=C(c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012562635 553394955 /nfs/dbraw/zinc/39/49/55/553394955.db2.gz BRHAAQBBTKTJOX-UHFFFAOYSA-N 0 2 514.003 3.828 50 0 KHAALN 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Cc1ccc(NC(=O)CSc2nnc(Cc3ccc(C(C)(C)C)cc3)c(=O)[nH]2)cc1S(=O)(=O)N(C)C ZINC000013022303 553433410 /nfs/dbraw/zinc/43/34/10/553433410.db2.gz ZDBHSDDPBPXNAP-UHFFFAOYSA-N 0 2 529.688 3.755 50 0 KHAALN CCc1c(C)sc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)c1C(=O)OC ZINC000013081218 553445044 /nfs/dbraw/zinc/44/50/44/553445044.db2.gz RVZYJZUPAJXXTO-UHFFFAOYSA-N 0 2 521.646 3.814 50 0 KHAALN Cc1cccc(N2CCN(C(=O)c3ccc(NC(=O)CC4SC(N5CCCC5)=NC4=O)cc3)CC2)c1C ZINC000013129841 553450990 /nfs/dbraw/zinc/45/09/90/553450990.db2.gz NZJXQKBXHUFTCL-DEOSSOPVSA-N 0 2 519.671 3.688 50 0 KHAALN Cc1cccc(N2CCN(C(=O)c3ccc(NC(=O)C[C@@H]4SC(N5CCCC5)=NC4=O)cc3)CC2)c1C ZINC000013129841 553450989 /nfs/dbraw/zinc/45/09/89/553450989.db2.gz NZJXQKBXHUFTCL-DEOSSOPVSA-N 0 2 519.671 3.688 50 0 KHAALN Cc1cccc(N2CCN(C(=O)c3ccc(NC(=O)CC4SC(N5CCCC5)=NC4=O)cc3)CC2)c1C ZINC000013129842 553450997 /nfs/dbraw/zinc/45/09/97/553450997.db2.gz NZJXQKBXHUFTCL-XMMPIXPASA-N 0 2 519.671 3.688 50 0 KHAALN 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CC(C)CCCn1c(=O)[nH]c(O)c([C@@H]2c3ccccc3Oc3[nH]c(=O)n(CCCC(C)C)c(=O)c32)c1=O ZINC000018039712 553601991 /nfs/dbraw/zinc/60/19/91/553601991.db2.gz LEZQFTRFGQNYHH-IBGZPJMESA-N 0 2 510.591 3.663 50 0 KHAALN CC(C)CCCn1c(O)c([C@H]2c3ccccc3Oc3[nH]c(=O)n(CCCC(C)C)c(=O)c32)c(=O)[nH]c1=O ZINC000018039713 553602250 /nfs/dbraw/zinc/60/22/50/553602250.db2.gz LEZQFTRFGQNYHH-LJQANCHMSA-N 0 2 510.591 3.663 50 0 KHAALN CC(C)CCCn1c(=O)[nH]c(O)c([C@H]2c3ccccc3Oc3[nH]c(=O)n(CCCC(C)C)c(=O)c32)c1=O ZINC000018039713 553602247 /nfs/dbraw/zinc/60/22/47/553602247.db2.gz LEZQFTRFGQNYHH-LJQANCHMSA-N 0 2 510.591 3.663 50 0 KHAALN O=S(=O)(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Br)s1 ZINC000020522242 553669173 /nfs/dbraw/zinc/66/91/73/553669173.db2.gz UVPJWLDADMZNIV-UHFFFAOYSA-N 0 2 501.449 3.832 50 0 KHAALN COc1ccccc1N1CCN(C(=O)CCCCCn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)CC1 ZINC000020644431 553684755 /nfs/dbraw/zinc/68/47/55/553684755.db2.gz SXDMTFGSSIJKPL-UHFFFAOYSA-N 0 2 510.616 3.706 50 0 KHAALN CC(=O)c1ccc(N2CCN(C(=O)CCCCCn3c(=O)c4cc5c(cc4[nH]c3=S)OCO5)CC2)cc1 ZINC000020644433 553684750 /nfs/dbraw/zinc/68/47/50/553684750.db2.gz MKNYRGSVIUOHOI-UHFFFAOYSA-N 0 2 522.627 3.900 50 0 KHAALN O=C(CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020644454 553684573 /nfs/dbraw/zinc/68/45/73/553684573.db2.gz CJOZTYVXRAXVLC-UHFFFAOYSA-N 0 2 520.533 3.936 50 0 KHAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)N3CCN(c4ccccc4OC)CC3)c(=O)c2cc1OCC ZINC000020644648 553684762 /nfs/dbraw/zinc/68/47/62/553684762.db2.gz LMWJPUJUCMHMKK-UHFFFAOYSA-N 0 2 526.659 3.994 50 0 KHAALN CCOc1cc2[nH]c(=S)n(CCC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)c2cc1OCC ZINC000020644694 553684608 /nfs/dbraw/zinc/68/46/08/553684608.db2.gz DKLCUVPGRGVIDD-UHFFFAOYSA-N 0 2 501.605 3.623 50 0 KHAALN CCOc1cc2[nH]c(=S)n(CCC(=O)N3CCN(c4ccccc4OC)CC3)c(=O)c2cc1OCC ZINC000020644709 553685067 /nfs/dbraw/zinc/68/50/67/553685067.db2.gz FZEOIKYOWWYUAU-UHFFFAOYSA-N 0 2 512.632 3.604 50 0 KHAALN CCOC(=O)N1CCC(NC(=O)CCCCn2c(=O)c3cc(OCC)c(OCC)cc3[nH]c2=S)CC1 ZINC000020644782 553684999 /nfs/dbraw/zinc/68/49/99/553684999.db2.gz IUWWNOUVNFAVMC-UHFFFAOYSA-N 0 2 520.652 3.764 50 0 KHAALN O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O)N1CCN(c2ccccc2)CC1 ZINC000020645609 553685025 /nfs/dbraw/zinc/68/50/25/553685025.db2.gz SKFVPDQUMVUFFP-UHFFFAOYSA-N 0 2 500.580 3.798 50 0 KHAALN O=C(c1ccc2c(c1)[n-]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020645624 553684979 /nfs/dbraw/zinc/68/49/79/553684979.db2.gz XRGBPDXJONPGNK-UHFFFAOYSA-N 0 2 514.607 3.794 50 0 KHAALN O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000020645626 553684982 /nfs/dbraw/zinc/68/49/82/553684982.db2.gz JPNWRDOTQNRDNZ-UHFFFAOYSA-N 0 2 518.570 3.938 50 0 KHAALN CCN(C(C)=O)c1ccccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O ZINC000021157488 553708182 /nfs/dbraw/zinc/70/81/82/553708182.db2.gz POHFMFCARKZYRD-UHFFFAOYSA-N 0 2 502.394 3.698 50 0 KHAALN Cc1nc2n(n1)C(=O)C([C@H](c1cccc(Br)c1)N1CCN(C(=O)c3ccco3)CC1)S2 ZINC000022627346 553748835 /nfs/dbraw/zinc/74/88/35/553748835.db2.gz WCBKGCPESAKAGD-KRWDZBQOSA-N 0 2 502.394 3.708 50 0 KHAALN Cc1nc2n(n1)C(=O)C([C@@H](c1cccc(Br)c1)N1CCN(C(=O)c3ccco3)CC1)S2 ZINC000022627350 553748704 /nfs/dbraw/zinc/74/87/04/553748704.db2.gz WCBKGCPESAKAGD-QGZVFWFLSA-N 0 2 502.394 3.708 50 0 KHAALN CC(=O)N1CCN([C@@H](c2cccc(Br)c2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022852055 553761255 /nfs/dbraw/zinc/76/12/55/553761255.db2.gz LQWBRURMTXDIID-KRWDZBQOSA-N 0 2 502.394 3.772 50 0 KHAALN CC(=O)N1CCN([C@H](c2cccc(Br)c2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022852057 553761261 /nfs/dbraw/zinc/76/12/61/553761261.db2.gz LQWBRURMTXDIID-QGZVFWFLSA-N 0 2 502.394 3.772 50 0 KHAALN COc1cccc([C@H](C2Sc3nc(-c4ccco4)nn3C2=O)N2CCN(C(=O)c3ccco3)CC2)c1 ZINC000022852490 553761449 /nfs/dbraw/zinc/76/14/49/553761449.db2.gz LICORTDFCJXJQB-HXUWFJFHSA-N 0 2 505.556 3.905 50 0 KHAALN COc1cccc([C@@H](C2Sc3nc(-c4ccco4)nn3C2=O)N2CCN(C(=O)c3ccco3)CC2)c1 ZINC000022852492 553761514 /nfs/dbraw/zinc/76/15/14/553761514.db2.gz LICORTDFCJXJQB-FQEVSTJZSA-N 0 2 505.556 3.905 50 0 KHAALN Cc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)N1CCN(C(=O)c3ccco3)CC1)S2 ZINC000023157068 553771089 /nfs/dbraw/zinc/77/10/89/553771089.db2.gz WTYNQLSGIZGLED-KRWDZBQOSA-N 0 2 502.394 3.708 50 0 KHAALN Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)N1CCN(C(=O)c3ccco3)CC1)S2 ZINC000023157070 553770942 /nfs/dbraw/zinc/77/09/42/553770942.db2.gz WTYNQLSGIZGLED-QGZVFWFLSA-N 0 2 502.394 3.708 50 0 KHAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4c(C)onc4-c4ccccc4)CC3)cc21 ZINC000029059857 553844308 /nfs/dbraw/zinc/84/43/08/553844308.db2.gz DBOOXKASQYSJMQ-UHFFFAOYSA-N 0 2 563.611 3.659 50 0 KHAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)C45CC6CC(CC(C6)C4)C5)CC3)cc21 ZINC000029748024 553849537 /nfs/dbraw/zinc/84/95/37/553849537.db2.gz JUGJNAIDTYGORN-UHFFFAOYSA-N 0 2 540.661 3.598 50 0 KHAALN O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=S)NC(=O)c4ccc(Cl)cc4)CC3)c(F)cc2c1=O ZINC000029748026 553849568 /nfs/dbraw/zinc/84/95/68/553849568.db2.gz WLNHZGUFSYARDD-UHFFFAOYSA-N 0 2 528.993 3.664 50 0 KHAALN COc1ccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)c(OC)c1 ZINC000032727328 553873819 /nfs/dbraw/zinc/87/38/19/553873819.db2.gz IGATZUHPSWNLFO-QHCPKHFHSA-N 0 2 524.643 3.789 50 0 KHAALN COc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)c(OC)c1 ZINC000032727328 553873816 /nfs/dbraw/zinc/87/38/16/553873816.db2.gz IGATZUHPSWNLFO-QHCPKHFHSA-N 0 2 524.643 3.789 50 0 KHAALN COc1ccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)c(OC)c1 ZINC000032727330 553873872 /nfs/dbraw/zinc/87/38/72/553873872.db2.gz IGATZUHPSWNLFO-HSZRJFAPSA-N 0 2 524.643 3.789 50 0 KHAALN COc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)c(OC)c1 ZINC000032727330 553873869 /nfs/dbraw/zinc/87/38/69/553873869.db2.gz IGATZUHPSWNLFO-HSZRJFAPSA-N 0 2 524.643 3.789 50 0 KHAALN COc1ccc(CN(C)C(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)c(OC)c1 ZINC000032727333 553873849 /nfs/dbraw/zinc/87/38/49/553873849.db2.gz YZEMMOWAEJDLFM-QHCPKHFHSA-N 0 2 524.643 3.789 50 0 KHAALN COc1ccc(CN(C)C(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)c(OC)c1 ZINC000032727333 553873845 /nfs/dbraw/zinc/87/38/45/553873845.db2.gz YZEMMOWAEJDLFM-QHCPKHFHSA-N 0 2 524.643 3.789 50 0 KHAALN COc1ccc(CN(C)C(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)c(OC)c1 ZINC000032727336 553873893 /nfs/dbraw/zinc/87/38/93/553873893.db2.gz YZEMMOWAEJDLFM-HSZRJFAPSA-N 0 2 524.643 3.789 50 0 KHAALN COc1ccc(CN(C)C(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)c(OC)c1 ZINC000032727336 553873889 /nfs/dbraw/zinc/87/38/89/553873889.db2.gz YZEMMOWAEJDLFM-HSZRJFAPSA-N 0 2 524.643 3.789 50 0 KHAALN COc1cccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)c1OC ZINC000032735831 553874252 /nfs/dbraw/zinc/87/42/52/553874252.db2.gz GDMGHVASSKECIA-QFIPXVFZSA-N 0 2 524.643 3.789 50 0 KHAALN COc1cccc(CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)c1OC ZINC000032735831 553874249 /nfs/dbraw/zinc/87/42/49/553874249.db2.gz GDMGHVASSKECIA-QFIPXVFZSA-N 0 2 524.643 3.789 50 0 KHAALN COc1cccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)c1OC ZINC000032735832 553874323 /nfs/dbraw/zinc/87/43/23/553874323.db2.gz GDMGHVASSKECIA-JOCHJYFZSA-N 0 2 524.643 3.789 50 0 KHAALN COc1cccc(CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)c1OC ZINC000032735832 553874321 /nfs/dbraw/zinc/87/43/21/553874321.db2.gz GDMGHVASSKECIA-JOCHJYFZSA-N 0 2 524.643 3.789 50 0 KHAALN COc1cccc(CN(C)C(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)c1OC ZINC000032735833 553874263 /nfs/dbraw/zinc/87/42/63/553874263.db2.gz XKKQHZYTRDZPMR-QFIPXVFZSA-N 0 2 524.643 3.789 50 0 KHAALN COc1cccc(CN(C)C(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)c1OC ZINC000032735833 553874260 /nfs/dbraw/zinc/87/42/60/553874260.db2.gz XKKQHZYTRDZPMR-QFIPXVFZSA-N 0 2 524.643 3.789 50 0 KHAALN COc1cccc(CN(C)C(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)c1OC ZINC000032735834 553874279 /nfs/dbraw/zinc/87/42/79/553874279.db2.gz XKKQHZYTRDZPMR-JOCHJYFZSA-N 0 2 524.643 3.789 50 0 KHAALN COc1cccc(CN(C)C(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)c1OC ZINC000032735834 553874276 /nfs/dbraw/zinc/87/42/76/553874276.db2.gz XKKQHZYTRDZPMR-JOCHJYFZSA-N 0 2 524.643 3.789 50 0 KHAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCCC(=O)N1CCN(c3cc(Cl)ccc3C)CC1)c2=O ZINC000032959251 553881866 /nfs/dbraw/zinc/88/18/66/553881866.db2.gz HQFVYWLVHISJEP-UHFFFAOYSA-N 0 2 515.035 3.563 50 0 KHAALN O=C([O-])c1cc(N2CCN(c3cccc[nH+]3)CC2)nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc21 ZINC000033256321 553915227 /nfs/dbraw/zinc/91/52/27/553915227.db2.gz ITNNRSSXRGERAK-UHFFFAOYSA-N 0 2 507.547 3.595 50 0 KHAALN Cc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5cccc[nH+]5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000033256347 553915072 /nfs/dbraw/zinc/91/50/72/553915072.db2.gz XZKBVDXSHYDTPX-UHFFFAOYSA-N 0 2 503.584 3.764 50 0 KHAALN O=C([O-])c1cc(N2CCN(c3cccc[nH+]3)CC2)nc2ccc(NS(=O)(=O)c3cccc(F)c3)cc21 ZINC000033256374 553915163 /nfs/dbraw/zinc/91/51/63/553915163.db2.gz UGKVUKYNLFHFNQ-UHFFFAOYSA-N 0 2 507.547 3.595 50 0 KHAALN CCOc1cc(/C=C2/C[N@@H+](CC)Cc3c2nc2ccccc2c3C(=O)[O-])ccc1OCC(=O)N1CCOCC1 ZINC000033480628 553961049 /nfs/dbraw/zinc/96/10/49/553961049.db2.gz WMZNGFJATQSIGG-QNGOZBTKSA-N 0 2 531.609 3.945 50 0 KHAALN CCOc1cc(/C=C2/C[N@H+](CC)Cc3c2nc2ccccc2c3C(=O)[O-])ccc1OCC(=O)N1CCOCC1 ZINC000033480628 553961048 /nfs/dbraw/zinc/96/10/48/553961048.db2.gz WMZNGFJATQSIGG-QNGOZBTKSA-N 0 2 531.609 3.945 50 0 KHAALN CCOC(=O)N1CCN(C(=O)CCc2nnc(-c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2=O)CC1 ZINC000034763058 554002118 /nfs/dbraw/zinc/00/21/18/554002118.db2.gz GACINIBANSVQPU-UHFFFAOYSA-N 0 2 525.993 3.710 50 0 KHAALN COc1cc(-c2nnc(CCC(=O)NCCc3ccccn3)c(=O)[nH]2)ccc1OCc1cccc(F)c1 ZINC000034766619 554002869 /nfs/dbraw/zinc/00/28/69/554002869.db2.gz HGEOGTKDEJWRPX-UHFFFAOYSA-N 0 2 503.534 3.657 50 0 KHAALN COc1cc(-c2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1OCC1CCC1 ZINC000034767420 554003008 /nfs/dbraw/zinc/00/30/08/554003008.db2.gz UTENNNGJBCVVGM-UHFFFAOYSA-N 0 2 521.593 3.852 50 0 KHAALN CCN(CC)C1=C(c2c(C)[nH]n(-c3ccc(OC)cc3)c2=O)C(=O)N(c2ccc(OC)cc2OC)C1=O ZINC000035960786 554108876 /nfs/dbraw/zinc/10/88/76/554108876.db2.gz CAIMTXZJXULHKF-UHFFFAOYSA-N 0 2 506.559 3.538 50 0 KHAALN COc1ccc(N2C(=O)C(c3c(-c4ccccc4)[nH]n(C)c3=O)=C(N3CCC(C)CC3)C2=O)c(OC)c1 ZINC000035960863 554108888 /nfs/dbraw/zinc/10/88/88/554108888.db2.gz PRYXQVYTASQUNS-UHFFFAOYSA-N 0 2 502.571 3.826 50 0 KHAALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNN1C(=O)c2cccc3c(Br)ccc(c32)C1=O ZINC000038163118 554273626 /nfs/dbraw/zinc/27/36/26/554273626.db2.gz UQEXLKFTQQPHJS-LFIBNONCSA-N 0 2 505.284 3.710 50 0 KHAALN Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c(Br)c1 ZINC000038535711 554274892 /nfs/dbraw/zinc/27/48/92/554274892.db2.gz KXGSEDAILWXFFD-UHFFFAOYSA-N 0 2 505.394 3.983 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](CC(C)C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 ZINC000038535713 554274877 /nfs/dbraw/zinc/27/48/77/554274877.db2.gz HCIYZCVSPKOWKO-JOCHJYFZSA-N 0 2 521.599 3.544 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](CC(C)C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 ZINC000038535714 554274963 /nfs/dbraw/zinc/27/49/63/554274963.db2.gz HCIYZCVSPKOWKO-QFIPXVFZSA-N 0 2 521.599 3.544 50 0 KHAALN CC[NH+](CCCOc1ccc2c(c1)ncnc2Nc1cc(CC(=O)Nc2cccc(F)c2)[nH]n1)CCO[P@](=O)([O-])O ZINC000043129461 554297490 /nfs/dbraw/zinc/29/74/90/554297490.db2.gz GBJVVSCPOBPEIT-UHFFFAOYSA-N 0 2 587.549 3.617 50 0 investigational KHAALN CC[NH+](CCCOc1ccc2c(c1)ncnc2Nc1cc(CC(=O)Nc2cccc(F)c2)[nH]n1)CCO[P@@](=O)([O-])O ZINC000043129461 554297487 /nfs/dbraw/zinc/29/74/87/554297487.db2.gz GBJVVSCPOBPEIT-UHFFFAOYSA-N 0 2 587.549 3.617 50 0 investigational KHAALN CC[N@@H+](CCCOc1ccc2c(c1)ncnc2Nc1cc(CC(=O)Nc2cccc(F)c2)[nH]n1)CCOP(=O)([O-])O ZINC000043129461 554297484 /nfs/dbraw/zinc/29/74/84/554297484.db2.gz GBJVVSCPOBPEIT-UHFFFAOYSA-N 0 2 587.549 3.617 50 0 investigational KHAALN CC[N@H+](CCCOc1ccc2c(c1)ncnc2Nc1cc(CC(=O)Nc2cccc(F)c2)[nH]n1)CCOP(=O)([O-])O ZINC000043129461 554297482 /nfs/dbraw/zinc/29/74/82/554297482.db2.gz GBJVVSCPOBPEIT-UHFFFAOYSA-N 0 2 587.549 3.617 50 0 investigational KHAALN CCOC(=O)[C@@H]1CCCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3c2=O)C1 ZINC000059513604 554400692 /nfs/dbraw/zinc/40/06/92/554400692.db2.gz VFXRYKKXXJCAAW-OAHLLOKOSA-N 0 2 551.543 3.763 50 0 KHAALN CCOC(=O)[C@@H]1CCCN(C(=O)c2cnc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3c2O)C1 ZINC000059513604 554400691 /nfs/dbraw/zinc/40/06/91/554400691.db2.gz VFXRYKKXXJCAAW-OAHLLOKOSA-N 0 2 551.543 3.763 50 0 KHAALN CCOC(=O)[C@H]1CCCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3c2=O)C1 ZINC000059513605 554400763 /nfs/dbraw/zinc/40/07/63/554400763.db2.gz VFXRYKKXXJCAAW-HNNXBMFYSA-N 0 2 551.543 3.763 50 0 KHAALN CCOC(=O)[C@H]1CCCN(C(=O)c2cnc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3c2O)C1 ZINC000059513605 554400757 /nfs/dbraw/zinc/40/07/57/554400757.db2.gz VFXRYKKXXJCAAW-HNNXBMFYSA-N 0 2 551.543 3.763 50 0 KHAALN COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)N[C@@H](C)c4ccc5c(c4)OCCO5)c(O)c3c2)c1 ZINC000059513841 554401016 /nfs/dbraw/zinc/40/10/16/554401016.db2.gz XWNNGZJLFXTORA-INIZCTEOSA-N 0 2 535.578 3.600 50 0 KHAALN COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N[C@@H](C)c4ccc5c(c4)OCCO5)c(=O)c3c2)c1 ZINC000059513841 554401013 /nfs/dbraw/zinc/40/10/13/554401013.db2.gz XWNNGZJLFXTORA-INIZCTEOSA-N 0 2 535.578 3.600 50 0 KHAALN COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)N[C@H](C)c4ccc5c(c4)OCCO5)c(O)c3c2)c1 ZINC000059513846 554401056 /nfs/dbraw/zinc/40/10/56/554401056.db2.gz XWNNGZJLFXTORA-MRXNPFEDSA-N 0 2 535.578 3.600 50 0 KHAALN COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N[C@H](C)c4ccc5c(c4)OCCO5)c(=O)c3c2)c1 ZINC000059513846 554401054 /nfs/dbraw/zinc/40/10/54/554401054.db2.gz XWNNGZJLFXTORA-MRXNPFEDSA-N 0 2 535.578 3.600 50 0 KHAALN CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1 ZINC000059522808 554403655 /nfs/dbraw/zinc/40/36/55/554403655.db2.gz NLXCRAUGERDXIY-UHFFFAOYSA-N 0 2 537.689 3.574 50 0 KHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)cc2)s1 ZINC000059522815 554403778 /nfs/dbraw/zinc/40/37/78/554403778.db2.gz RRXKFHRXJBWOER-UHFFFAOYSA-N 0 2 571.706 3.974 50 0 KHAALN COc1cccc(N2CCN(C(=O)c3ccc(Cn4c(=O)c5cc6c(cc5[nH]c4=S)OCO6)cc3)CC2)c1 ZINC000059524106 554405325 /nfs/dbraw/zinc/40/53/25/554405325.db2.gz LUGJOKVOTIUCAS-UHFFFAOYSA-N 0 2 530.606 3.807 50 0 KHAALN CCOC(=O)c1sc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)c(C(=O)OCC)c1C ZINC000059603388 554409734 /nfs/dbraw/zinc/40/97/34/554409734.db2.gz HKOJZIXCHPKBAA-UHFFFAOYSA-N 0 2 579.682 3.818 50 0 KHAALN CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(-c3nc(=O)o[nH]3)cc1)n2C)c1ccccn1 ZINC000060245393 554504403 /nfs/dbraw/zinc/50/44/03/554504403.db2.gz IFNJZUROZYTOFX-UHFFFAOYSA-N 0 2 541.568 3.936 50 0 KHAALN [NH3+][C@@H](CO[P@](=O)([O-])O)[C@H](O)/C=C/CCCCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000077271449 553656355 /nfs/dbraw/zinc/65/63/55/553656355.db2.gz JHROEHVYJZWKKP-RPRIXWAOSA-N 0 2 620.794 3.863 50 0 in-vitro KHAALN [NH3+][C@@H](CO[P@@](=O)([O-])O)[C@H](O)/C=C/CCCCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000077271449 553656351 /nfs/dbraw/zinc/65/63/51/553656351.db2.gz JHROEHVYJZWKKP-RPRIXWAOSA-N 0 2 620.794 3.863 50 0 in-vitro KHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)cc2)s1 ZINC000084724000 553677922 /nfs/dbraw/zinc/67/79/22/553677922.db2.gz LHXOXOBCKMIRRU-INIZCTEOSA-N 0 2 549.700 3.717 50 0 KHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)cc2)s1 ZINC000084724004 553677949 /nfs/dbraw/zinc/67/79/49/553677949.db2.gz LHXOXOBCKMIRRU-MRXNPFEDSA-N 0 2 549.700 3.717 50 0 KHAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1 ZINC000089847787 553694435 /nfs/dbraw/zinc/69/44/35/553694435.db2.gz KLJDBYZVICJNJQ-UHFFFAOYSA-N 0 2 509.613 3.959 50 0 KHAALN Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000096022004 553718819 /nfs/dbraw/zinc/71/88/19/553718819.db2.gz UWRWJHDKWAZXHN-UHFFFAOYSA-N 0 2 557.629 3.643 50 0 KHAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1 ZINC000096022564 553721585 /nfs/dbraw/zinc/72/15/85/553721585.db2.gz WSNWVPPUPSRGTF-UHFFFAOYSA-N 0 2 560.057 3.849 50 0 KHAALN COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096113884 553724717 /nfs/dbraw/zinc/72/47/17/553724717.db2.gz HCOXAWGAAMIQFQ-LJQANCHMSA-N 0 2 500.507 3.757 50 0 biogenic KHAALN COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096113885 553724734 /nfs/dbraw/zinc/72/47/34/553724734.db2.gz HCOXAWGAAMIQFQ-IBGZPJMESA-N 0 2 500.507 3.757 50 0 biogenic KHAALN COc1cc([C@@H](CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)ccc1O ZINC000096115111 553725723 /nfs/dbraw/zinc/72/57/23/553725723.db2.gz GVWSWOAJVOGUMJ-LJQANCHMSA-N 0 2 517.534 3.966 50 0 biogenic KHAALN COc1cc([C@@H](CC(=O)N2CCOCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)ccc1O ZINC000096115111 553725719 /nfs/dbraw/zinc/72/57/19/553725719.db2.gz GVWSWOAJVOGUMJ-LJQANCHMSA-N 0 2 517.534 3.966 50 0 biogenic KHAALN COc1cc([C@H](CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)ccc1O ZINC000096115112 553725764 /nfs/dbraw/zinc/72/57/64/553725764.db2.gz GVWSWOAJVOGUMJ-IBGZPJMESA-N 0 2 517.534 3.966 50 0 biogenic KHAALN COc1cc([C@H](CC(=O)N2CCOCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)ccc1O ZINC000096115112 553725761 /nfs/dbraw/zinc/72/57/61/553725761.db2.gz GVWSWOAJVOGUMJ-IBGZPJMESA-N 0 2 517.534 3.966 50 0 biogenic KHAALN COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)cc1O ZINC000096115819 553726615 /nfs/dbraw/zinc/72/66/15/553726615.db2.gz BYJWYAKSIHEZSP-LJQANCHMSA-N 0 2 517.534 3.966 50 0 biogenic KHAALN COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)cc1O ZINC000096115819 553726614 /nfs/dbraw/zinc/72/66/14/553726614.db2.gz BYJWYAKSIHEZSP-LJQANCHMSA-N 0 2 517.534 3.966 50 0 biogenic KHAALN COc1ccc([C@H](CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)cc1O ZINC000096115820 553726592 /nfs/dbraw/zinc/72/65/92/553726592.db2.gz BYJWYAKSIHEZSP-IBGZPJMESA-N 0 2 517.534 3.966 50 0 biogenic KHAALN COc1ccc([C@H](CC(=O)N2CCOCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)cc1O ZINC000096115820 553726590 /nfs/dbraw/zinc/72/65/90/553726590.db2.gz BYJWYAKSIHEZSP-IBGZPJMESA-N 0 2 517.534 3.966 50 0 biogenic KHAALN Cc1cccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5cccc[nH+]5)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000096355848 553752882 /nfs/dbraw/zinc/75/28/82/553752882.db2.gz NWBASBWCDPDBQU-UHFFFAOYSA-N 0 2 503.584 3.764 50 0 KHAALN Cc1ccc(F)cc1S(=O)(=O)Nc1ccc2nc(N3CCN(c4cccc[nH+]4)CC3)cc(C(=O)[O-])c2c1 ZINC000096493316 553754798 /nfs/dbraw/zinc/75/47/98/553754798.db2.gz IJXBVWZPJPALDS-UHFFFAOYSA-N 0 2 521.574 3.903 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3Br)cc2)nc(OC)n1 ZINC000097940276 553764299 /nfs/dbraw/zinc/76/42/99/553764299.db2.gz VNEVQJDSXAOBFU-UHFFFAOYSA-N 0 2 602.261 3.837 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCC(=O)OCCCc3ccccc3)cc2)no1 ZINC000097940406 553764937 /nfs/dbraw/zinc/76/49/37/553764937.db2.gz RCFQPCBMFWFDCA-UHFFFAOYSA-N 0 2 530.628 3.553 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCC(=O)OCCCc3ccccc3)cc2)nc(OC)n1 ZINC000097940408 553765174 /nfs/dbraw/zinc/76/51/74/553765174.db2.gz UAPSUCDEEYRAGP-UHFFFAOYSA-N 0 2 542.614 3.579 50 0 KHAALN COc1cc(OC)c(S(=O)(=O)Nc2ccc(C(C)=O)cc2)cc1S(=O)(=O)Nc1ccc(C(C)=O)cc1 ZINC000097945613 553773369 /nfs/dbraw/zinc/77/33/69/553773369.db2.gz ZAKYDHRNSARRKF-UHFFFAOYSA-N 0 2 532.596 3.711 50 0 KHAALN Cc1nccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)Nc3ccc(S(=O)(=O)Nc4ccnc(C)n4)cc3)cc2)n1 ZINC000097949182 553800410 /nfs/dbraw/zinc/80/04/10/553800410.db2.gz DVJOKCMHMLHYIX-UHFFFAOYSA-N 0 2 658.722 3.990 50 0 KHAALN O=c1c(C(c2ccc(Cl)cc2Cl)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 ZINC000097949814 553803462 /nfs/dbraw/zinc/80/34/62/553803462.db2.gz ZKIRKTJSOLTYAO-UHFFFAOYSA-N 0 2 525.439 3.690 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3ncnc4c3cnn4-c3ccccc3)cc2)nc(C)n1 ZINC000097954912 553826647 /nfs/dbraw/zinc/82/66/47/553826647.db2.gz TXARSADDEALTJO-UHFFFAOYSA-N 0 2 546.638 3.754 50 0 KHAALN CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)F ZINC000097955846 553834691 /nfs/dbraw/zinc/83/46/91/553834691.db2.gz YHSRVCSUHVYVRU-FQEVSTJZSA-N 0 2 528.534 3.608 50 0 KHAALN O=S(=O)(Nc1nccs1)c1ccc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1 ZINC000097967007 553912735 /nfs/dbraw/zinc/91/27/35/553912735.db2.gz DKKKWXJYNNMIKL-UHFFFAOYSA-N 0 2 622.139 4.527 50 0 KHAALN COc1cc(S(=O)(=O)Nc2cccc(NS(=O)(=O)c3ccc(Br)c(OC)c3)n2)ccc1Br ZINC000097977087 553974019 /nfs/dbraw/zinc/97/40/19/553974019.db2.gz CFIIZMQMJOAJCX-UHFFFAOYSA-N 0 2 607.302 4.225 50 0 KHAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 ZINC000097984629 554017914 /nfs/dbraw/zinc/01/79/14/554017914.db2.gz ZRBYAXVZYSWKIG-UHFFFAOYSA-N 0 2 560.057 3.849 50 0 KHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)cc2)s1 ZINC000097993276 554030911 /nfs/dbraw/zinc/03/09/11/554030911.db2.gz ACGVSSMQBAHZJQ-UHFFFAOYSA-N 0 2 583.717 3.901 50 0 KHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc2)s1 ZINC000097993277 554030905 /nfs/dbraw/zinc/03/09/05/554030905.db2.gz AGLNONNBYZMIHA-UHFFFAOYSA-N 0 2 549.700 3.574 50 0 KHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)cc2)s1 ZINC000097993278 554030756 /nfs/dbraw/zinc/03/07/56/554030756.db2.gz LAXOHVGGFGDUMB-INIZCTEOSA-N 0 2 549.700 3.574 50 0 KHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)cc2)s1 ZINC000097993279 554030744 /nfs/dbraw/zinc/03/07/44/554030744.db2.gz LAXOHVGGFGDUMB-MRXNPFEDSA-N 0 2 549.700 3.574 50 0 KHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc2)s1 ZINC000097993280 554030885 /nfs/dbraw/zinc/03/08/85/554030885.db2.gz RTHRCOAZEJYFQI-UHFFFAOYSA-N 0 2 557.679 3.979 50 0 KHAALN CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1 ZINC000097993281 554030847 /nfs/dbraw/zinc/03/08/47/554030847.db2.gz YUYUVRFPQKSOBS-UHFFFAOYSA-N 0 2 551.716 3.964 50 0 KHAALN CC1(C)[C@H](C(=O)OC[C@H](O)C[NH+]2CCN(C/C=C/c3ccccc3)CC2)CC[C@]1(C)C(=O)OC[C@H](O)C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000097997132 571361071 /nfs/dbraw/zinc/36/10/71/571361071.db2.gz IQISTGJVJKTXQY-HZELUQEQSA-N 0 2 716.964 3.899 50 0 KHAALN CC1(C)[C@@H](C(=O)OC[C@H](O)C[NH+]2CCN(C/C=C/c3ccccc3)CC2)CC[C@]1(C)C(=O)OC[C@H](O)C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000097997133 571361073 /nfs/dbraw/zinc/36/10/73/571361073.db2.gz IQISTGJVJKTXQY-SYKKNCJSSA-N 0 2 716.964 3.899 50 0 KHAALN COc1ccc(N2C(=O)C(c3c(-c4ccccc4)[nH]n(C(C)(C)C)c3=O)=C(N3CCOCC3)C2=O)c(OC)c1 ZINC000098012487 554091270 /nfs/dbraw/zinc/09/12/70/554091270.db2.gz KFAIUCNLONFRST-UHFFFAOYSA-N 0 2 532.597 3.645 50 0 KHAALN COCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C(N2CCOCC2)C(=O)N(C2CCCCC2)C1=O ZINC000098012495 554091492 /nfs/dbraw/zinc/09/14/92/554091492.db2.gz DAPJSSLGWMJBBJ-UHFFFAOYSA-N 0 2 535.428 3.776 50 0 KHAALN COCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C(N2CCOCC2)C(=O)N(c2cccc(C)c2)C1=O ZINC000098012496 554091411 /nfs/dbraw/zinc/09/14/11/554091411.db2.gz KHNIMZGXQCUGHE-UHFFFAOYSA-N 0 2 543.407 3.956 50 0 KHAALN CCc1cc(N2CCN(C(C)=O)CC2)nc(SCc2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)n1 ZINC000098015055 554095205 /nfs/dbraw/zinc/09/52/05/554095205.db2.gz WIZIQXVUFJMLIV-UHFFFAOYSA-N 0 2 533.654 3.659 50 0 KHAALN O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000098044646 554129236 /nfs/dbraw/zinc/12/92/36/554129236.db2.gz MQSCHJNITLGPQE-UHFFFAOYSA-N 0 2 573.958 3.943 50 0 KHAALN COc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000098045679 554133280 /nfs/dbraw/zinc/13/32/80/554133280.db2.gz YNONQZVVRZQPFD-UHFFFAOYSA-N 0 2 543.410 3.773 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3C)cc2)no1 ZINC000098046285 554137590 /nfs/dbraw/zinc/13/75/90/554137590.db2.gz XUPYVVXUJRAITI-UHFFFAOYSA-N 0 2 539.433 3.747 50 0 KHAALN COC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(O)c(OC)c2)nc1C ZINC000098047937 554157641 /nfs/dbraw/zinc/15/76/41/554157641.db2.gz NTSWSFRDRUZWRM-GOSISDBHSA-N 0 2 530.580 3.592 50 0 KHAALN COC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(O)c(OC)c2)nc1C ZINC000098047938 554157718 /nfs/dbraw/zinc/15/77/18/554157718.db2.gz NTSWSFRDRUZWRM-SFHVURJKSA-N 0 2 530.580 3.592 50 0 KHAALN CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2cccc(Br)c2)c3=O)CC1 ZINC000098049129 554163216 /nfs/dbraw/zinc/16/32/16/554163216.db2.gz OKFZMFNCGUUFFF-UHFFFAOYSA-N 0 2 531.432 3.784 50 0 KHAALN COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc4c(c2)OCO4)c3=O)CC1 ZINC000098049476 554166440 /nfs/dbraw/zinc/16/64/40/554166440.db2.gz FUFMZZRCNKHUSB-UHFFFAOYSA-N 0 2 530.606 3.807 50 0 KHAALN COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1OC ZINC000100547087 554414425 /nfs/dbraw/zinc/41/44/25/554414425.db2.gz JSGWECRPVZHAME-UNOMPAQXSA-N 0 2 560.635 3.636 50 0 KHAALN O=C(Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1)c1ccc(Br)cc1 ZINC000100750385 554466186 /nfs/dbraw/zinc/46/61/86/554466186.db2.gz KQLZZLPKNUDUMZ-WMZOPIPTSA-N 0 2 528.428 3.671 50 0 biogenic KHAALN COc1c2c(cc(CCN(C)C(=O)c3ccccc3)c1Cc1c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c1O)OCO2 ZINC000100755384 554467152 /nfs/dbraw/zinc/46/71/52/554467152.db2.gz WPWHXARGGMHUIZ-JOCHJYFZSA-N 0 2 563.994 3.834 50 0 biogenic KHAALN COc1c2c(cc(CCN(C)C(=O)c3ccccc3)c1Cc1c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c1O)OCO2 ZINC000100755388 554467156 /nfs/dbraw/zinc/46/71/56/554467156.db2.gz WPWHXARGGMHUIZ-QFIPXVFZSA-N 0 2 563.994 3.834 50 0 biogenic KHAALN COC(=O)c1ccccc1NS(=O)(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)OC)c2cccc3c2c1NC3=O ZINC000100841898 554489514 /nfs/dbraw/zinc/48/95/14/554489514.db2.gz FYFIYFYVNUSQPE-UHFFFAOYSA-N 0 2 595.611 3.580 50 0 KHAALN Cc1sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)n(C)c(=O)c2c1C ZINC000100883128 554507784 /nfs/dbraw/zinc/50/77/84/554507784.db2.gz YSIVORIWRDZITQ-UHFFFAOYSA-N 0 2 544.684 3.550 50 0 KHAALN Cn1c(=O)c2c3c(sc2nc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)CCCC3 ZINC000100976611 554547004 /nfs/dbraw/zinc/54/70/04/554547004.db2.gz JTNDDKTVIOCRCT-UHFFFAOYSA-N 0 2 547.709 3.862 50 0 KHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccncc4)n3Cc3ccco3)cc2)nc(C)n1 ZINC000100977592 554547225 /nfs/dbraw/zinc/54/72/25/554547225.db2.gz GCIKXUCFCJTGMC-UHFFFAOYSA-N 0 2 576.664 3.920 50 0 KHAALN O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Br)cc2F)c1=O)NCc1ccco1 ZINC000101331477 554732444 /nfs/dbraw/zinc/73/24/44/554732444.db2.gz KAKHQNXOQCJVFF-UHFFFAOYSA-N 0 2 571.403 3.783 50 0 KHAALN COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CCCCC(=O)NCc2ccco2)c(=O)c2ccccc21 ZINC000101331478 554732390 /nfs/dbraw/zinc/73/23/90/554732390.db2.gz HCXAFIJESCSVHG-UHFFFAOYSA-N 0 2 538.988 3.544 50 0 KHAALN COc1cc(OC)c(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1Cl ZINC000101331498 554732430 /nfs/dbraw/zinc/73/24/30/554732430.db2.gz ISGARTAJDRICDX-UHFFFAOYSA-N 0 2 569.014 3.552 50 0 KHAALN O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Br)cc2)c1=O)NCc1ccco1 ZINC000101331499 554732483 /nfs/dbraw/zinc/73/24/83/554732483.db2.gz LAEPATZIUUZKRQ-UHFFFAOYSA-N 0 2 553.413 3.644 50 0 KHAALN COc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(CC3CCC(C(=O)NCCc4ccccc4)CC3)c2=O)c(OC)c1 ZINC000101331535 554732459 /nfs/dbraw/zinc/73/24/59/554732459.db2.gz OARXQRKWJXJSEI-UHFFFAOYSA-N 0 2 598.700 3.984 50 0 KHAALN COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(CC(=O)Nc3c(C)cc(C)cc3C)c2=O)cc1 ZINC000101331645 554732403 /nfs/dbraw/zinc/73/24/03/554732403.db2.gz MWDRFLFIJBHYIQ-UHFFFAOYSA-N 0 2 542.636 3.542 50 0 KHAALN C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cc(C4CC4)nc4ccccc43)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000101370930 1066194801 /nfs/dbraw/zinc/19/48/01/1066194801.db2.gz DYOCWWPWLNGNCL-VWLOTQADSA-N 0 2 541.696 3.659 50 0 KHAALN C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cc(C4CC4)nc4ccccc43)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000101370936 1066194886 /nfs/dbraw/zinc/19/48/86/1066194886.db2.gz DYOCWWPWLNGNCL-RUZDIDTESA-N 0 2 541.696 3.659 50 0 KHAALN CC(=O)N1CCN(C(=O)c2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(NC(=O)Cc3c(F)cccc3Cl)c2)CC1 ZINC000101441064 554773178 /nfs/dbraw/zinc/77/31/78/554773178.db2.gz UELZODCMPRHQMH-GGAORHGYSA-N 0 2 606.098 3.750 50 0 KHAALN CC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4Cl)CC3)cc21 ZINC000101450112 554775432 /nfs/dbraw/zinc/77/54/32/554775432.db2.gz NREUFIAVOKLQOQ-UHFFFAOYSA-N 0 2 554.894 3.524 50 0 KHAALN CCc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2Br)CCN3C(C)=O)CC1 ZINC000101450145 554775485 /nfs/dbraw/zinc/77/54/85/554775485.db2.gz ILYIAAGCJAGLQR-UHFFFAOYSA-N 0 2 534.476 3.960 50 0 KHAALN Cc1ccc(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC2)[nH]c3=O)cc1 ZINC000101472196 554781737 /nfs/dbraw/zinc/78/17/37/554781737.db2.gz YTZWLHKBQAZNTH-UHFFFAOYSA-N 0 2 548.547 3.751 50 0 KHAALN O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2c1nnn2Cc1ccccc1F ZINC000101472407 554781772 /nfs/dbraw/zinc/78/17/72/554781772.db2.gz IRMOLYAWOKTYOG-UHFFFAOYSA-N 0 2 536.511 3.701 50 0 KHAALN O=c1[nH]c(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc2c1nnn2Cc1ccccc1F ZINC000101472445 554781746 /nfs/dbraw/zinc/78/17/46/554781746.db2.gz OOIFUUAWJHDNDP-UHFFFAOYSA-N 0 2 536.511 3.701 50 0 KHAALN CC(=O)O[C@H]1[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C ZINC000101579979 554799782 /nfs/dbraw/zinc/79/97/82/554799782.db2.gz OVLXKRHSADOGDV-OBHIHTNZSA-N 0 2 600.702 3.695 50 0 KHAALN CC(=O)c1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5cccc[nH+]5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000101628384 554811399 /nfs/dbraw/zinc/81/13/99/554811399.db2.gz HLNMSXIAUDYZHM-UHFFFAOYSA-N 0 2 531.594 3.658 50 0 KHAALN Cc1c(NC(=O)c2cc(C(=O)c3cc(Br)ccc3O)coc2=N)c(=O)n(-c2ccccc2)n1C ZINC000102217503 554898662 /nfs/dbraw/zinc/89/86/62/554898662.db2.gz KKMRTGWFKADTQH-UHFFFAOYSA-N 0 2 523.343 3.508 50 0 KHAALN Cc1ccccc1CN(C)C(=O)COC(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1 ZINC000102221302 554899157 /nfs/dbraw/zinc/89/91/57/554899157.db2.gz SRQFDJUFCNHOIE-HSZRJFAPSA-N 0 2 536.654 3.623 50 0 KHAALN Cc1ccccc1CN(C)C(=O)COC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1 ZINC000102221302 554899156 /nfs/dbraw/zinc/89/91/56/554899156.db2.gz SRQFDJUFCNHOIE-HSZRJFAPSA-N 0 2 536.654 3.623 50 0 KHAALN Cc1ccccc1CN(C)C(=O)COC(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1 ZINC000102221304 554899119 /nfs/dbraw/zinc/89/91/19/554899119.db2.gz SRQFDJUFCNHOIE-QHCPKHFHSA-N 0 2 536.654 3.623 50 0 KHAALN Cc1ccccc1CN(C)C(=O)COC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1 ZINC000102221304 554899117 /nfs/dbraw/zinc/89/91/17/554899117.db2.gz SRQFDJUFCNHOIE-QHCPKHFHSA-N 0 2 536.654 3.623 50 0 KHAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc1)c2=O ZINC000102221654 554899361 /nfs/dbraw/zinc/89/93/61/554899361.db2.gz ZAXFTWOQVHIEAT-UHFFFAOYSA-N 0 2 544.633 3.865 50 0 KHAALN COC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc1)c2=O ZINC000102221671 554899388 /nfs/dbraw/zinc/89/93/88/554899388.db2.gz WZVVHYKLMJXRTG-UHFFFAOYSA-N 0 2 528.634 3.852 50 0 KHAALN CC[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccc(Br)s4)ccc3n2)CC1 ZINC000102314342 554910598 /nfs/dbraw/zinc/91/05/98/554910598.db2.gz IYSPGFYTNFSOIQ-UHFFFAOYSA-N 0 2 525.450 3.700 50 0 KHAALN CCOc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5cccc[nH+]5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000102314655 554911030 /nfs/dbraw/zinc/91/10/30/554911030.db2.gz MSIAAOGAOFLOLP-UHFFFAOYSA-N 0 2 533.610 3.854 50 0 KHAALN O=C([O-])c1cc(N2CCN(c3cccc[nH+]3)CC2)nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc21 ZINC000102314728 554911091 /nfs/dbraw/zinc/91/10/91/554911091.db2.gz KNSFJDNICBXZQQ-UHFFFAOYSA-N 0 2 525.537 3.734 50 0 KHAALN COc1cc(C(c2c(O)nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)ccc1OCc1ccccc1 ZINC000102611332 554981432 /nfs/dbraw/zinc/98/14/32/554981432.db2.gz FBCZNYLUANSGQG-UHFFFAOYSA-N 0 2 592.699 3.971 50 0 KHAALN COc1ccc(S[C@H]2C[C@@H](C(=O)N3CCN(C4CC[NH+](C)CC4)CC3)[N@@H+](Cc3cc(F)ccc3F)C2)cc1 ZINC000102643721 554991275 /nfs/dbraw/zinc/99/12/75/554991275.db2.gz GWWBVPVFEXENJD-XCZPVHLTSA-N 0 2 544.712 3.947 50 0 KHAALN O=C(c1ccc(Cn2c(=O)c3cc4c(cc3[n-]c2=S)OCO4)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000102755322 555047032 /nfs/dbraw/zinc/04/70/32/555047032.db2.gz WBSICYNPHHQJTE-UHFFFAOYSA-N 0 2 514.607 3.794 50 0 KHAALN O=c1c(C(c2ccc(OCc3ccccc3)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 ZINC000102875621 555105832 /nfs/dbraw/zinc/10/58/32/555105832.db2.gz XVZJTLSCZQWQCJ-FQEVSTJZSA-N 0 2 562.673 3.962 50 0 KHAALN O=c1c(C(c2ccc(OCc3ccccc3)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 ZINC000102875623 555105935 /nfs/dbraw/zinc/10/59/35/555105935.db2.gz XVZJTLSCZQWQCJ-HXUWFJFHSA-N 0 2 562.673 3.962 50 0 KHAALN O=C(c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000102938666 555167167 /nfs/dbraw/zinc/16/71/67/555167167.db2.gz UTDBQAVKOVDSCS-UHFFFAOYSA-N 0 2 558.454 3.937 50 0 KHAALN O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1cccc(Cl)c1Cl ZINC000102972415 555182294 /nfs/dbraw/zinc/18/22/94/555182294.db2.gz IFGMDVGIPBGTER-UHFFFAOYSA-N 0 2 534.487 3.805 50 0 KHAALN COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)cc1 ZINC000102972961 555182903 /nfs/dbraw/zinc/18/29/03/555182903.db2.gz RSWLNSOWPNMMJM-GASCZTMLSA-N 0 2 545.477 3.988 50 0 KHAALN COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 ZINC000102972964 555182873 /nfs/dbraw/zinc/18/28/73/555182873.db2.gz RSWLNSOWPNMMJM-GJZGRUSLSA-N 0 2 545.477 3.988 50 0 KHAALN COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2[C@H](C)CCC[C@H]2C)cc1 ZINC000102972966 555182775 /nfs/dbraw/zinc/18/27/75/555182775.db2.gz RSWLNSOWPNMMJM-HUUCEWRRSA-N 0 2 545.477 3.988 50 0 KHAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)N2CCCC2)cc1 ZINC000102975558 555185715 /nfs/dbraw/zinc/18/57/15/555185715.db2.gz HLDLWLVAQSCKFF-HNNXBMFYSA-N 0 2 525.421 3.816 50 0 KHAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)N2CCCC2)cc1 ZINC000102975561 555185643 /nfs/dbraw/zinc/18/56/43/555185643.db2.gz HLDLWLVAQSCKFF-OAHLLOKOSA-N 0 2 525.421 3.816 50 0 KHAALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000102975731 555186014 /nfs/dbraw/zinc/18/60/14/555186014.db2.gz FBPQDFDEODXETB-KRWDZBQOSA-N 0 2 563.679 3.517 50 0 KHAALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000102975734 555185881 /nfs/dbraw/zinc/18/58/81/555185881.db2.gz FBPQDFDEODXETB-QGZVFWFLSA-N 0 2 563.679 3.517 50 0 KHAALN COc1cc(C(=O)N[C@H](CCSC)C(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC ZINC000102977567 555186873 /nfs/dbraw/zinc/18/68/73/555186873.db2.gz MADZHDKBKPHEDX-BLLLJJGKSA-N 0 2 560.456 3.836 50 0 KHAALN COc1cc(C(=O)N[C@H](CCSC)C(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC ZINC000102977569 555186860 /nfs/dbraw/zinc/18/68/60/555186860.db2.gz MADZHDKBKPHEDX-MLGOLLRUSA-N 0 2 560.456 3.836 50 0 KHAALN COc1cc(C(=O)N[C@@H](CCSC)C(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC ZINC000102977571 555186849 /nfs/dbraw/zinc/18/68/49/555186849.db2.gz MADZHDKBKPHEDX-LRDDRELGSA-N 0 2 560.456 3.836 50 0 KHAALN COc1cc(C(=O)N[C@@H](CCSC)C(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC ZINC000102977573 555186906 /nfs/dbraw/zinc/18/69/06/555186906.db2.gz MADZHDKBKPHEDX-WBMJQRKESA-N 0 2 560.456 3.836 50 0 KHAALN COc1cc(C(=O)N[C@H](CCSC)C(=O)OCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OC ZINC000102977657 555186933 /nfs/dbraw/zinc/18/69/33/555186933.db2.gz FTDLBSWJYZYPKW-VUCOTOEPSA-N 0 2 562.729 3.828 50 0 KHAALN COc1cc(C(=O)N[C@H](CCSC)C(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OC ZINC000102977660 555186928 /nfs/dbraw/zinc/18/69/28/555186928.db2.gz FTDLBSWJYZYPKW-YSAHTQQTSA-N 0 2 562.729 3.828 50 0 KHAALN COc1cc(C(=O)N[C@@H](CCSC)C(=O)OCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OC ZINC000102977663 555186942 /nfs/dbraw/zinc/18/69/42/555186942.db2.gz FTDLBSWJYZYPKW-VWTSZAFPSA-N 0 2 562.729 3.828 50 0 KHAALN COc1cc(C(=O)N[C@@H](CCSC)C(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OC ZINC000102977666 555186789 /nfs/dbraw/zinc/18/67/89/555186789.db2.gz FTDLBSWJYZYPKW-NMAWHOPDSA-N 0 2 562.729 3.828 50 0 KHAALN COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000102994096 555194081 /nfs/dbraw/zinc/19/40/81/555194081.db2.gz WRLFRDWDNZGXPI-UHFFFAOYSA-N 0 2 535.669 3.984 50 0 KHAALN O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(F)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000102994364 555194551 /nfs/dbraw/zinc/19/45/51/555194551.db2.gz ZZSGBSGZJDUOHN-UHFFFAOYSA-N 0 2 521.448 3.880 50 0 KHAALN O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000102996248 555195692 /nfs/dbraw/zinc/19/56/92/555195692.db2.gz OOUIMJGKKSEUHW-UHFFFAOYSA-N 0 2 590.749 3.812 50 0 KHAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000102998078 555197131 /nfs/dbraw/zinc/19/71/31/555197131.db2.gz WGRPDPSNRPRYJA-UHFFFAOYSA-N 0 2 562.442 3.840 50 0 KHAALN COC(=O)CCNC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c(Cl)cc1Cl ZINC000102999814 555199755 /nfs/dbraw/zinc/19/97/55/555199755.db2.gz MVKFNGLEDQHPJC-UHFFFAOYSA-N 0 2 525.794 3.758 50 0 KHAALN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000103002274 555201976 /nfs/dbraw/zinc/20/19/76/555201976.db2.gz LSXQKOLPONIRPU-UHFFFAOYSA-N 0 2 544.014 3.984 50 0 KHAALN CC[NH+]1CCN(S(=O)(=O)c2cc(NC(=O)c3ccco3)ccc2Oc2c(C)c(C(=O)[O-])nn2-c2ccccc2)CC1 ZINC000103054685 555236239 /nfs/dbraw/zinc/23/62/39/555236239.db2.gz IZMZWDRIIWDLFX-UHFFFAOYSA-N 0 2 579.635 3.843 50 0 KHAALN COc1cc(-c2nc(=O)c(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)n[nH]2)ccc1OCc1ccccc1F ZINC000103059271 555239689 /nfs/dbraw/zinc/23/96/89/555239689.db2.gz PNEJWONBKXMTLN-UHFFFAOYSA-N 0 2 561.589 3.979 50 0 KHAALN COc1cc(-c2nc(=O)c(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)n[nH]2)ccc1OCc1cccc(F)c1 ZINC000103121536 555290716 /nfs/dbraw/zinc/29/07/16/555290716.db2.gz FUJZNRHTANCKLU-UHFFFAOYSA-N 0 2 561.589 3.979 50 0 KHAALN COc1ccccc1CCNC(=O)CCc1n[nH]c(-c2ccc(OCc3cccc(F)c3)c(OC)c2)nc1=O ZINC000103124684 555292452 /nfs/dbraw/zinc/29/24/52/555292452.db2.gz DAKZQRBIVRNGPM-UHFFFAOYSA-N 0 2 532.572 3.859 50 0 KHAALN COC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c1 ZINC000103133568 555303141 /nfs/dbraw/zinc/30/31/41/555303141.db2.gz FNQNBEJHTXSLIJ-UHFFFAOYSA-N 0 2 593.010 3.749 50 0 KHAALN COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c2)cc1 ZINC000103133571 555303083 /nfs/dbraw/zinc/30/30/83/555303083.db2.gz GDQVZHXRACDVQT-UHFFFAOYSA-N 0 2 593.010 3.749 50 0 KHAALN COc1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC ZINC000103133580 555303156 /nfs/dbraw/zinc/30/31/56/555303156.db2.gz UHKYQCDOSVXLHF-UHFFFAOYSA-N 0 2 549.001 3.640 50 0 KHAALN COc1cccc(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c2)c1 ZINC000103133586 555303098 /nfs/dbraw/zinc/30/30/98/555303098.db2.gz CJJKUTYENBGNCQ-UHFFFAOYSA-N 0 2 565.000 3.971 50 0 KHAALN COc1cccc(COc2ccc(-c3nc(=O)c(CCC(=O)N4CCN(c5ccc(F)cc5)CC4)n[nH]3)cc2OC)c1 ZINC000103164794 555322253 /nfs/dbraw/zinc/32/22/53/555322253.db2.gz REYLKHYPUGDSBD-UHFFFAOYSA-N 0 2 573.625 3.849 50 0 KHAALN COc1ccc(CCNC(=O)CCc2n[nH]c(-c3ccc(OCc4cccc(F)c4)c(OC)c3)nc2=O)cc1 ZINC000103245524 555343209 /nfs/dbraw/zinc/34/32/09/555343209.db2.gz VWWUAIVCKGSKEN-UHFFFAOYSA-N 0 2 532.572 3.859 50 0 KHAALN COc1cc(-c2nc(=O)c(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)n[nH]2)ccc1OCc1ccc(F)cc1 ZINC000103296285 555354453 /nfs/dbraw/zinc/35/44/53/555354453.db2.gz AVARFBBXLACWME-UHFFFAOYSA-N 0 2 561.589 3.979 50 0 KHAALN COc1cccc(COc2ccc(-c3nc(=O)c(CCC(=O)NCCc4ccccc4OC)n[nH]3)cc2OC)c1 ZINC000103296329 555354593 /nfs/dbraw/zinc/35/45/93/555354593.db2.gz FUPIBKHKZRHBFI-UHFFFAOYSA-N 0 2 544.608 3.728 50 0 KHAALN Cc1c(C(=O)[O-])nn(-c2cccc(F)c2)c1Oc1ccc(NC(=O)C2CCCC2)cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000103374267 555369010 /nfs/dbraw/zinc/36/90/10/555369010.db2.gz PYPQEFKPKXGITL-UHFFFAOYSA-N 0 2 629.711 3.940 50 0 KHAALN CC[NH+]1CCN(S(=O)(=O)c2cc(NC(=O)C(C)C)ccc2Oc2c(C)c(C(=O)[O-])nn2-c2cccc(F)c2)CC1 ZINC000103374275 555369034 /nfs/dbraw/zinc/36/90/34/555369034.db2.gz WCWZFOYGKLSMET-UHFFFAOYSA-N 0 2 573.647 3.731 50 0 KHAALN CC[NH+]1CCN(S(=O)(=O)c2cc(NC(=O)C3CCC3)ccc2Oc2c(C)c(C(=O)[O-])nn2-c2cccc(F)c2)CC1 ZINC000103374306 555369334 /nfs/dbraw/zinc/36/93/34/555369334.db2.gz HEISQPXNWLTDDT-UHFFFAOYSA-N 0 2 585.658 3.875 50 0 KHAALN Cc1c(C(=O)[O-])nn(-c2cccc(F)c2)c1Oc1ccc(NC(=O)C2CCC2)cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000103396295 555381904 /nfs/dbraw/zinc/38/19/04/555381904.db2.gz ZYBKOGNCORNXMN-UHFFFAOYSA-N 0 2 615.684 3.550 50 0 KHAALN Cc1c(C(=O)[O-])nn(-c2ccccc2)c1Oc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000103396298 555381896 /nfs/dbraw/zinc/38/18/96/555381896.db2.gz VMVPSONZZDAWJY-UHFFFAOYSA-N 0 2 619.656 3.588 50 0 KHAALN Cc1c(C(=O)[O-])nn(-c2cccc(F)c2)c1Oc1ccc(NC(=O)CC(C)C)cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000103396309 555382134 /nfs/dbraw/zinc/38/21/34/555382134.db2.gz AUYKTEZXIAJHAD-UHFFFAOYSA-N 0 2 617.700 3.796 50 0 KHAALN COc1ccccc1C(=O)Nc1ccc(Oc2c(C)c(C(=O)[O-])nn2-c2ccccc2)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000103396311 555382190 /nfs/dbraw/zinc/38/21/90/555382190.db2.gz LQFYYNJVIXHWLW-UHFFFAOYSA-N 0 2 605.673 3.868 50 0 KHAALN CCn1nc(C(=O)[O-])c(C)c1Oc1ccc(NC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000103408026 555393557 /nfs/dbraw/zinc/39/35/57/555393557.db2.gz JDQWIWQKDIYYNA-UHFFFAOYSA-N 0 2 562.048 3.544 50 0 KHAALN COc1cccc(COc2ccc(-c3nc(=O)c(CCC(=O)NCCc4ccc(OC)c(OC)c4)n[nH]3)cc2)c1 ZINC000103423714 555403717 /nfs/dbraw/zinc/40/37/17/555403717.db2.gz RNZTVAKVMFWXRK-UHFFFAOYSA-N 0 2 544.608 3.728 50 0 KHAALN Cc1c(C(=O)[O-])nn(C(C)(C)C)c1Oc1ccc(NC(=O)CC(C)(C)C)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000103438624 555418834 /nfs/dbraw/zinc/41/88/34/555418834.db2.gz NGYKQPKFQWCHMP-UHFFFAOYSA-N 0 2 549.694 3.748 50 0 KHAALN CCc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc2)s1 ZINC000103818870 1066298056 /nfs/dbraw/zinc/29/80/56/1066298056.db2.gz NMJHZHKTSMHXJI-UHFFFAOYSA-N 0 2 526.621 3.914 50 0 KHAALN COc1c2c(cc(CCN(C)C(C)=O)c1C(C)=C1C(=O)NC(=O)N(c3ccc(I)cc3)C1=O)OCO2 ZINC000104033707 571371477 /nfs/dbraw/zinc/37/14/77/571371477.db2.gz MZVBMKAOVQCHDM-DEDYPNTBSA-N 0 2 605.385 3.946 50 0 KHAALN Cc1c(C(=O)[O-])nn(-c2ccccc2)c1Oc1ccc(NC(=O)C2CCCC2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000105092447 571391286 /nfs/dbraw/zinc/39/12/86/571391286.db2.gz CZSKENFQEHWLAS-UHFFFAOYSA-N 0 2 567.668 3.736 50 0 KHAALN COc1cccc(C(=O)Nc2ccc(Oc3c(C)c(C(=O)[O-])nn3C(C)(C)C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000105092470 571391320 /nfs/dbraw/zinc/39/13/20/571391320.db2.gz ZONDVJCMEAGXQV-UHFFFAOYSA-N 0 2 585.683 3.634 50 0 KHAALN COc1ccccc1C(=O)Nc1ccc(Oc2c(C)c(C(=O)[O-])nn2C(C)(C)C)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000105092476 571391281 /nfs/dbraw/zinc/39/12/81/571391281.db2.gz PSFHQRBMDBBHMW-UHFFFAOYSA-N 0 2 585.683 3.634 50 0 KHAALN Cc1c(C(=O)[O-])nn(-c2cccc(F)c2)c1Oc1ccc(NC(=O)c2ccco2)cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000106890061 571418699 /nfs/dbraw/zinc/41/86/99/571418699.db2.gz AAWVDOPKLWOVDX-UHFFFAOYSA-N 0 2 627.651 3.656 50 0 KHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C(=C\c3cccs3)NC(=O)c3ccccc3)cc2)nc(OC)n1 ZINC000108766426 571426477 /nfs/dbraw/zinc/42/64/77/571426477.db2.gz ZQEDWROWPYWTBE-RCCKNPSSSA-N 0 2 565.633 3.766 50 0 KHAALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000150357281 571463398 /nfs/dbraw/zinc/46/33/98/571463398.db2.gz BFPUTOLDOXKQRH-UIHGZKEASA-N 0 2 622.291 3.758 50 0 KHAALN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000150357282 571463336 /nfs/dbraw/zinc/46/33/36/571463336.db2.gz BFPUTOLDOXKQRH-DMGNWNAPSA-N 0 2 622.291 3.758 50 0 KHAALN COc1ccc([C@H](c2c([O-])[nH]c(=O)n(-c3ccc(F)cc3)c2=O)c2c(=O)[nH]c(=O)n(-c3ccc(F)cc3)c2O)cc1C[NH+]1CCCCC1 ZINC000150390718 571472919 /nfs/dbraw/zinc/47/29/19/571472919.db2.gz RWCGPHSTBSVIRV-UHFFFAOYSA-N 0 2 659.646 3.641 50 0 KHAALN CCOC(=O)[C@](NC(=O)c1cccc(C(F)(F)F)c1)(Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1)C(F)(F)F ZINC000150407466 571480134 /nfs/dbraw/zinc/48/01/34/571480134.db2.gz FKSKQNCJWGNUPQ-HSZRJFAPSA-N 0 2 651.542 3.977 50 0 KHAALN CCOC(=O)[C@@](NC(=O)c1cccc(C(F)(F)F)c1)(Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1)C(F)(F)F ZINC000150407474 571480280 /nfs/dbraw/zinc/48/02/80/571480280.db2.gz FKSKQNCJWGNUPQ-QHCPKHFHSA-N 0 2 651.542 3.977 50 0 KHAALN O=C(Nc1nnc2nc(C(C(=O)c3ccc(F)cc3)c3nc4nnc(NC(=O)Nc5ccc(Cl)cc5)n4[nH]c3=O)c(=O)[nH]n21)Nc1ccc(Cl)cc1 ZINC000150409712 571482115 /nfs/dbraw/zinc/48/21/15/571482115.db2.gz OWCNFTLWZVKUPD-UHFFFAOYSA-N 0 2 745.479 3.687 50 0 KHAALN O=C(Nc1nnc2nc(C(C(=O)c3cccs3)c3nc4nnc(NC(=O)Nc5ccc(Cl)cc5)n4[nH]c3=O)c(=O)[nH]n21)Nc1ccc(Cl)cc1 ZINC000150409738 571482121 /nfs/dbraw/zinc/48/21/21/571482121.db2.gz UAOSBZWIRCOXAO-UHFFFAOYSA-N 0 2 733.518 3.610 50 0 KHAALN COc1ccc(C(=O)Nc2ccc(Oc3c(C)c(C(=O)[O-])nn3-c3ccccc3)c(S(=O)(=O)NCCC[NH+]3CCOCC3)c2)cc1 ZINC000150432270 571494119 /nfs/dbraw/zinc/49/41/19/571494119.db2.gz QUMVVHFPDUXATJ-UHFFFAOYSA-N 0 2 649.726 3.933 50 0 KHAALN Cc1c(C(=O)[O-])nn(-c2cccc(F)c2)c1Oc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000150432274 571494102 /nfs/dbraw/zinc/49/41/02/571494102.db2.gz TXMBYUADBGAHSK-UHFFFAOYSA-N 0 2 681.699 3.792 50 0 KHAALN Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)c2)c(=O)n(-c2ccccc2)n1C ZINC000150436721 571496392 /nfs/dbraw/zinc/49/63/92/571496392.db2.gz LQSYYNYGWICNRY-UHFFFAOYSA-N 0 2 661.766 3.769 50 0 KHAALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000150450185 571502423 /nfs/dbraw/zinc/50/24/23/571502423.db2.gz BFPUTOLDOXKQRH-RTXJXEIKSA-N 0 2 622.291 3.758 50 0 KHAALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000150450191 571502302 /nfs/dbraw/zinc/50/23/02/571502302.db2.gz BFPUTOLDOXKQRH-FFMVHGEESA-N 0 2 622.291 3.758 50 0 KHAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 ZINC000150457862 571505376 /nfs/dbraw/zinc/50/53/76/571505376.db2.gz ZMYFWWNVLOHPME-KTIWRFAQSA-N 0 2 672.760 3.860 50 0 KHAALN O=C(Nc1nnc2[nH]c(=O)c(C(C(=O)c3ccccc3)c3nn4c(NC(=O)Nc5ccc(Cl)cc5)nnc4[nH]c3=O)nn12)Nc1ccc(Cl)cc1 ZINC000150654132 571526412 /nfs/dbraw/zinc/52/64/12/571526412.db2.gz PZQJTOSSMHIVMT-UHFFFAOYSA-N 0 2 727.489 3.548 50 0 KHAALN C[NH+]1CCN(C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C(=O)[O-])CC1 ZINC000198751028 571568885 /nfs/dbraw/zinc/56/88/85/571568885.db2.gz CSTNKBAAPWKNEA-UHFFFAOYSA-N 0 2 563.866 3.822 50 0 KHAALN COc1ccc(C(=O)N/C(=C/c2ccc(OC)c(OC)c2)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1 ZINC000210104774 571575996 /nfs/dbraw/zinc/57/59/96/571575996.db2.gz KWPOTZWLXFFKQH-LFVJCYFKSA-N 0 2 649.682 3.730 50 0 KHAALN CC(=O)CCC(=O)O[C@@H]1C[C@H](n2c[nH+]c3c2NC=N[C@@H]3NC(=O)c2ccccc2)O[C@H]1O[P@](=O)([O-])Oc1ccc(Cl)cc1 ZINC000245254624 572222033 /nfs/dbraw/zinc/22/20/33/572222033.db2.gz BFXPUCOJJXHAIP-LGIRTZQISA-N 0 2 631.966 3.950 50 0 KHAALN CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3F)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1cc(C)ccc1C ZINC000245326550 572232941 /nfs/dbraw/zinc/23/29/41/572232941.db2.gz GBBQPSPGLTWFJR-FNZWTVRRSA-N 0 2 522.621 3.802 50 0 KHAALN CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3Cl)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1ccc(F)cc1 ZINC000245326607 572232764 /nfs/dbraw/zinc/23/27/64/572232764.db2.gz GJGWDLQZWIKHJN-XDHUDOTRSA-N 0 2 529.012 3.839 50 0 KHAALN CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1cc(C)ccc1C ZINC000245326653 572232828 /nfs/dbraw/zinc/23/28/28/572232828.db2.gz GSGMYNJMXRIIIN-LVXARBLLSA-N 0 2 504.631 3.663 50 0 KHAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)NC[C@H]3COc4ccccc4O3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 ZINC000245343775 572239762 /nfs/dbraw/zinc/23/97/62/572239762.db2.gz ZMYFWWNVLOHPME-CWDLOFLHSA-N 0 2 672.760 3.860 50 0 KHAALN CN(C)c1nc(N=NCc2cc(I)cc(I)c2O)nc(NCc2ccccc2)n1 ZINC000252603680 572267634 /nfs/dbraw/zinc/26/76/34/572267634.db2.gz FSXUUJGMWZTQCS-UHFFFAOYSA-N 0 2 615.217 3.911 50 0 KHAALN COc1cc([C@H](CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253470998 572289600 /nfs/dbraw/zinc/28/96/00/572289600.db2.gz JNGCQZSYWVBFCA-HNNXBMFYSA-N 0 2 543.525 3.586 50 0 KHAALN COc1cc([C@@H](CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253470999 572289611 /nfs/dbraw/zinc/28/96/11/572289611.db2.gz JNGCQZSYWVBFCA-OAHLLOKOSA-N 0 2 543.525 3.586 50 0 KHAALN COc1cc([C@H](CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)cc2c1OCO2 ZINC000253471454 572289747 /nfs/dbraw/zinc/28/97/47/572289747.db2.gz SVOZNBJZFYYXLJ-INIZCTEOSA-N 0 2 513.499 3.578 50 0 KHAALN COc1cc([C@@H](CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)cc2c1OCO2 ZINC000253471455 572289782 /nfs/dbraw/zinc/28/97/82/572289782.db2.gz SVOZNBJZFYYXLJ-MRXNPFEDSA-N 0 2 513.499 3.578 50 0 KHAALN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NN=Cc1cc(Br)c(O)c(Br)c1 ZINC000254382066 1066844786 /nfs/dbraw/zinc/84/47/86/1066844786.db2.gz VRWSWRADJJNVLZ-UHFFFAOYSA-N 0 2 550.298 3.796 50 0 KHAALN O=C(NN=Cc1cc(I)cc(I)c1O)c1cc(Br)ccc1O ZINC000254744302 1066850880 /nfs/dbraw/zinc/85/08/80/1066850880.db2.gz PUKQQINOAATNSI-UHFFFAOYSA-N 0 2 586.949 3.833 50 0 KHAALN COc1ccc(CCNC(=O)C[C@@H]2SC(=Nc3ccccc3)N(Cc3ccccn3)C2=O)cc1OC ZINC000263630317 1066492898 /nfs/dbraw/zinc/49/28/98/1066492898.db2.gz CKAKWBHMMJVAQP-DEOSSOPVSA-N 0 2 504.612 3.980 50 0 KHAALN COc1ccc(CCNC(=O)CC2SC(=Nc3ccccc3)N(Cc3ccccn3)C2=O)cc1OC ZINC000263630317 1066492892 /nfs/dbraw/zinc/49/28/92/1066492892.db2.gz CKAKWBHMMJVAQP-DEOSSOPVSA-N 0 2 504.612 3.980 50 0 KHAALN COc1ccc(CCNC(=O)C[C@H]2SC(=Nc3ccccc3)N(Cc3ccccn3)C2=O)cc1OC ZINC000263630318 1066492687 /nfs/dbraw/zinc/49/26/87/1066492687.db2.gz CKAKWBHMMJVAQP-XMMPIXPASA-N 0 2 504.612 3.980 50 0 KHAALN COc1ccc(CCNC(=O)CC2SC(=Nc3ccccc3)N(Cc3ccccn3)C2=O)cc1OC ZINC000263630318 1066492675 /nfs/dbraw/zinc/49/26/75/1066492675.db2.gz CKAKWBHMMJVAQP-XMMPIXPASA-N 0 2 504.612 3.980 50 0 KHAALN COCc1nc2ccc(NC(=O)C[C@@H](c3ccc(OC)c(OC)c3OC)c3c(O)cc(C)oc3=O)cc2[nH]1 ZINC000524731435 1066204581 /nfs/dbraw/zinc/20/45/81/1066204581.db2.gz XVTQGXMRUKLNSL-KRWDZBQOSA-N 0 2 523.542 3.863 50 0 KHAALN COCc1nc2ccc(NC(=O)C[C@H](c3ccc(OC)c(OC)c3OC)c3c(O)cc(C)oc3=O)cc2[nH]1 ZINC000524731436 1066204686 /nfs/dbraw/zinc/20/46/86/1066204686.db2.gz XVTQGXMRUKLNSL-QGZVFWFLSA-N 0 2 523.542 3.863 50 0 KHAALN COc1ccc([C@H](CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000888089164 1066322989 /nfs/dbraw/zinc/32/29/89/1066322989.db2.gz MGWYNXMKLDQZHW-KRWDZBQOSA-N 0 2 529.542 3.866 50 0 KHAALN COc1ccc([C@@H](CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000888089165 1066323395 /nfs/dbraw/zinc/32/33/95/1066323395.db2.gz MGWYNXMKLDQZHW-QGZVFWFLSA-N 0 2 529.542 3.866 50 0 KHAALN