smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C=C(/C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)[C@@H](OC(C)=O)[C@H](C)[C@H]1C ZINC000095912358 291884624 /nfs/dbraw/zinc/88/46/24/291884624.db2.gz HIGLJZHMTBHEQS-FEDXSJPKSA-N 0 2 556.608 5.557 1 0 biogenic,in-vitro KKAFLN CC(C)Cc1cc(-c2oc3cc(O)c4c(c3c(=O)c2O)O[C@H](CCO)CC4)cc(Cc2ccccc2)c1O ZINC000085569415 291913013 /nfs/dbraw/zinc/91/30/13/291913013.db2.gz VYPQCJGIEZUJSJ-QFIPXVFZSA-N 0 2 516.590 5.442 1 0 biogenic,in-vitro KKAFLN CC[C@@H](Cc1ccccc1)c1cc(O)c([C@H](c2cccc(NS(=O)(=O)c3cccc4cccnc43)c2)C2CC2)c(=O)o1 ZINC000003815639 561682889 /nfs/dbraw/zinc/68/28/89/561682889.db2.gz UDNCOTKJZZVWPV-FWUCURJTSA-N 0 2 580.706 6.973 1 0 KKAFLN CCOC(=O)c1nc2c3c(ncn2n1)Oc1c(c(-c2ccccc2)nn1-c1ccccc1)[C@H]3c1ccc(OC)c(OC)c1 ZINC000005846563 561699485 /nfs/dbraw/zinc/69/94/85/561699485.db2.gz SALXCIKFZLQXAQ-XMMPIXPASA-N 0 2 574.597 5.457 1 0 KKAFLN CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1Cl ZINC000012358268 561710420 /nfs/dbraw/zinc/71/04/20/561710420.db2.gz JGKOULRFFRAIPG-RUZDIDTESA-N 0 2 512.027 6.957 1 0 KKAFLN CCCc1cc(C(=O)c2ccc(Cl)cc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1 ZINC000012358504 561710575 /nfs/dbraw/zinc/71/05/75/561710575.db2.gz KNXZBQQFZRNCJT-SANMLTNESA-N 0 2 524.038 6.396 1 0 KKAFLN CCCc1cc(C(=O)c2ccc(Cl)cc2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1 ZINC000012358505 561710593 /nfs/dbraw/zinc/71/05/93/561710593.db2.gz KNXZBQQFZRNCJT-AREMUKBSSA-N 0 2 524.038 6.396 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccccc2C)cc1-c1ccccc1)C(=O)[O-] ZINC000013533195 561717762 /nfs/dbraw/zinc/71/77/62/561717762.db2.gz ZTQZCCKWWMRVIS-NDEPHWFRSA-N 0 2 528.678 5.455 1 0 KKAFLN CCCc1cc(Oc2ccc(C(C)(C)C)cc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1 ZINC000013537359 561718004 /nfs/dbraw/zinc/71/80/04/561718004.db2.gz LMAJEKVRQYZKMQ-NDEPHWFRSA-N 0 2 533.690 7.601 1 0 KKAFLN C/C(=C\C[C@H]1SC(=O)NC1=O)c1cccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)c1 ZINC000013558118 561719039 /nfs/dbraw/zinc/71/90/39/561719039.db2.gz BRXACRIEBINFKZ-JUOOZJFWSA-N 0 2 518.513 6.273 1 0 KKAFLN C/C(=C\C[C@H]1OC(=O)NC1=O)c1cccc(OCc2nc(-c3ccc(OCC(F)(F)F)cc3)oc2C)c1 ZINC000013558121 561719047 /nfs/dbraw/zinc/71/90/47/561719047.db2.gz ZURNZMQTIXFALO-KSBRZHAFSA-N 0 2 516.472 5.599 1 0 KKAFLN O=C([O-])C1C[NH+](Cc2cc(Cl)c(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Cl)c2)C1 ZINC000013586610 561720510 /nfs/dbraw/zinc/72/05/10/561720510.db2.gz ZEWHUZLAFGAHQV-UHFFFAOYSA-N 0 2 516.368 6.836 1 0 KKAFLN CCCCc1[nH+]c2ccc(N3CCCCS3(=O)=O)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013732062 561725336 /nfs/dbraw/zinc/72/53/36/561725336.db2.gz LLHXOKABAVERBP-UHFFFAOYSA-N 0 2 517.651 5.722 1 0 KKAFLN CC[C@H](Cc1ccccc1)c1cc(O)c([C@H](c2cccc(NS(=O)(=O)c3cccnc3)c2)C2CC2)c(=O)o1 ZINC000014943355 561741482 /nfs/dbraw/zinc/74/14/82/561741482.db2.gz AQMCGYBGJJWMDS-PIKZIKFNSA-N 0 2 530.646 5.819 1 0 KKAFLN COc1ccc(S(=O)(=O)Nc2cccc([C@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1OC ZINC000014943440 561741668 /nfs/dbraw/zinc/74/16/68/561741668.db2.gz DXPPSGZWDKIKAH-AREMUKBSSA-N 0 2 539.650 5.364 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5c(C/C=C(\C)CCC=C(C)C)c(O)cc(O)c5c(=O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000014127892 561736826 /nfs/dbraw/zinc/73/68/26/561736826.db2.gz MLWNTYYGBNTWKM-HQOLLZNSSA-N 0 2 616.663 6.400 1 0 KKAFLN CC(=O)c1c(O)c(C)c(O)c(Cc2c3c(c(O)c4c2O[C@@H](c2ccccc2)CC4=O)C=CC(C)(C)O3)c1O ZINC000014557541 561739716 /nfs/dbraw/zinc/73/97/16/561739716.db2.gz AKTBFFHJRRKAMX-OAQYLSRUSA-N 0 2 516.546 5.502 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOC(=O)c1ccoc1 ZINC000026376068 561781908 /nfs/dbraw/zinc/78/19/08/561781908.db2.gz DNVZRTCDKDRZAF-UHFFFAOYSA-N 0 2 581.647 5.513 1 0 KKAFLN O=C(Nc1ccc(Sc2nc3ccccc3s2)c(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1O ZINC000026571199 561798211 /nfs/dbraw/zinc/79/82/11/561798211.db2.gz IXGXJDIVBXQPOH-UHFFFAOYSA-N 0 2 515.365 7.731 1 0 KKAFLN O=C1N(Cc2cccc(C(F)(F)F)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1 ZINC000026576005 561799658 /nfs/dbraw/zinc/79/96/58/561799658.db2.gz DVAMPQUOHXJGKH-ZRTHHSRSSA-N 0 2 642.640 7.106 1 0 KKAFLN CC(C)c1cccc(C(C)C)c1NC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1COC(C)(C)O[C@H]1c1ccccc1 ZINC000026580321 561805764 /nfs/dbraw/zinc/80/57/64/561805764.db2.gz PJFOFCXGUIDZLW-QPRAYRAJSA-N 0 2 610.799 7.547 1 0 KKAFLN CC(=O)[C@H]1CC[C@@H]2[C@H]3[C@H](Sc4ccc(NC(O)=NS(=O)(=O)c5ccc(C)cc5)cc4)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000027315639 561851467 /nfs/dbraw/zinc/85/14/67/561851467.db2.gz YSNVGHNSFPEGCP-MNNVXXRPSA-N 0 2 634.864 7.518 1 0 KKAFLN CCCCc1[nH+]c2ccc(N(C)C(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000027328880 561854280 /nfs/dbraw/zinc/85/42/80/561854280.db2.gz LYIZKBWXFCRCOG-UHFFFAOYSA-N 0 2 538.692 7.271 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000027428162 561858760 /nfs/dbraw/zinc/85/87/60/561858760.db2.gz NLYKYOJFKOSQBY-QABMSTFYSA-N 0 2 546.645 5.283 1 0 KKAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCCc2ncccn2)c1 ZINC000028105106 561902158 /nfs/dbraw/zinc/90/21/58/561902158.db2.gz GINNMBBZQAYWGE-UHFFFAOYSA-N 0 2 549.653 5.177 1 0 KKAFLN CCCCOC(=O)c1sc(C(C)(C)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)nc1-c1ccccc1 ZINC000028107081 561902423 /nfs/dbraw/zinc/90/24/23/561902423.db2.gz OKHYHRFURDHEHL-UHFFFAOYSA-N 0 2 559.475 5.634 1 0 KKAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@@H](c2cccc(I)c2)C1C(=O)OC/C=C/c1ccccc1 ZINC000028567938 561937100 /nfs/dbraw/zinc/93/71/00/561937100.db2.gz VTFIIBUAQZLPSH-QDWUDRRGSA-N 0 2 515.347 5.708 1 0 KKAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@H](c2cccc(Cl)c2)C1C(=O)OCCC(c1ccccc1)c1ccccc1 ZINC000028568280 561937273 /nfs/dbraw/zinc/93/72/73/561937273.db2.gz OJSOLYAYFTWUPT-KRMIOCCOSA-N 0 2 502.010 7.265 1 0 KKAFLN Oc1c(Br)cc(-c2ccc(-c3c4ccccc4sc3Cc3ccccc3)cc2)cc1Br ZINC000028756886 561956583 /nfs/dbraw/zinc/95/65/83/561956583.db2.gz TYYJCWLAZFLTAQ-UHFFFAOYSA-N 0 2 550.315 9.057 1 0 KKAFLN Oc1c(Br)cc(-c2ccc(-c3c4ccccc4oc3Cc3ccccc3)cc2)cc1Br ZINC000028757569 561956807 /nfs/dbraw/zinc/95/68/07/561956807.db2.gz ILFFAKVYQZNTJD-UHFFFAOYSA-N 0 2 534.247 8.588 1 0 KKAFLN CCCCc1oc2ccccc2c1[C@H](O)c1ccc(-c2cc(Br)c(O)c(Br)c2)cc1 ZINC000028757372 561956846 /nfs/dbraw/zinc/95/68/46/561956846.db2.gz JGJRAZZIYPSROD-XMMPIXPASA-N 0 2 530.256 7.755 1 0 KKAFLN Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[N@H+](CC(=O)[O-])Cc2ccc(-c3ccccc3Cl)o2)cc1 ZINC000028949160 561980378 /nfs/dbraw/zinc/98/03/78/561980378.db2.gz AZZUNYXUAWUJFD-UHFFFAOYSA-N 0 2 557.046 7.272 1 0 KKAFLN Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[N@@H+](CC(=O)[O-])Cc2ccc(-c3ccccc3Cl)o2)cc1 ZINC000028949160 561980379 /nfs/dbraw/zinc/98/03/79/561980379.db2.gz AZZUNYXUAWUJFD-UHFFFAOYSA-N 0 2 557.046 7.272 1 0 KKAFLN Oc1c(Br)ccc(Br)c1Oc1ccc(Br)cc1Br ZINC000029041868 561991332 /nfs/dbraw/zinc/99/13/32/561991332.db2.gz PYKBZBUUXMVRBL-UHFFFAOYSA-N 0 2 501.794 6.235 1 0 KKAFLN CC(C)(C)C(=O)CN1c2ccccc2N(C2CCCCC2)C(=O)N(CCCC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)C1=O ZINC000029064248 561996275 /nfs/dbraw/zinc/99/62/75/561996275.db2.gz RLKUXRWOAPPZQB-UHFFFAOYSA-N 0 2 602.692 5.977 1 0 KKAFLN COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)cc1 ZINC000029123766 561997000 /nfs/dbraw/zinc/99/70/00/561997000.db2.gz CNTQGDRAAHSWDB-AREMUKBSSA-N 0 2 532.612 5.883 1 0 KKAFLN Cc1ccc(COc2ccc(C(=O)c3cn(CCCC(=O)[O-])c4ccccc34)cc2OCCC[NH+]2CCN(c3ccccc3OC(C)C)CC2)cc1 ZINC000029337191 562014584 /nfs/dbraw/zinc/01/45/84/562014584.db2.gz CGNQJHYXPHCPKR-UHFFFAOYSA-N 0 2 703.880 8.003 1 0 KKAFLN CCCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1 ZINC000029474768 562026310 /nfs/dbraw/zinc/02/63/10/562026310.db2.gz DRUNXIOYVDSGII-YTTGMZPUSA-N 0 2 646.787 7.413 1 0 KKAFLN CC[C@]1(O)C[C@H](CCN(Cc2ccccc2)C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O ZINC000031899949 562036700 /nfs/dbraw/zinc/03/67/00/562036700.db2.gz SVQGFDBDSKMWAI-MOWYSQRCSA-N 0 2 503.639 5.323 1 0 KKAFLN CC1=NN(c2cccc(Cl)c2)[C@]2(SCC(=O)N2c2nc3ccccc3s2)/C1=C\c1cccs1 ZINC000031905620 562036756 /nfs/dbraw/zinc/03/67/56/562036756.db2.gz WXXKSQXELNHRFO-NAJSETDRSA-N 0 2 509.081 6.725 1 0 KKAFLN O=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2cccc3cccc1c32 ZINC000034801980 562041672 /nfs/dbraw/zinc/04/16/72/562041672.db2.gz RJTQNRRVLFIIEV-UHFFFAOYSA-N 0 2 683.972 7.763 1 0 KKAFLN O=C(/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1)NS(=O)(=O)c1cccs1 ZINC000036349291 562058016 /nfs/dbraw/zinc/05/80/16/562058016.db2.gz ORLFWIZCXVABPG-BMRADRMJSA-N 0 2 539.678 6.589 1 0 KKAFLN COC(=O)C1C(Nc2ccccc2)=C[C@@H](c2ccc(OC)cc2)N(c2ccccc2)[C@H]1c1ccc(OC)cc1 ZINC000040391230 562073592 /nfs/dbraw/zinc/07/35/92/562073592.db2.gz AWOKRLVBZHMCIE-CDZUIXILSA-N 0 2 520.629 6.936 1 0 KKAFLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000040836464 562080099 /nfs/dbraw/zinc/08/00/99/562080099.db2.gz SZYILIKIVZXEGX-UHFFFAOYSA-N 0 2 507.022 6.207 1 0 KKAFLN CC(C)=CCC[C@@]1(C)C=Cc2c(O)cc(O)c(-c3oc4cc(O)cc(=O)c-4c(O)c3CC=C(C)C)c2O1 ZINC000070455277 560047408 /nfs/dbraw/zinc/04/74/08/560047408.db2.gz VHERXVVLIRSRFN-PMERELPUSA-N 0 2 504.579 6.702 1 0 biogenic,in-vitro KKAFLN CC(C)=CCC[C@@]1(C)C=Cc2c(O)cc(O)c(-c3oc4cc(O)cc(O)c4c(=O)c3CC=C(C)C)c2O1 ZINC000070455277 560047410 /nfs/dbraw/zinc/04/74/10/560047410.db2.gz VHERXVVLIRSRFN-PMERELPUSA-N 0 2 504.579 6.702 1 0 biogenic,in-vitro KKAFLN CCCCOc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1C(F)(F)F)O2 ZINC000043524566 562649106 /nfs/dbraw/zinc/64/91/06/562649106.db2.gz GEQQWJZHQBMTGF-QDPGVEIFSA-N 0 2 565.654 6.866 1 0 KKAFLN Clc1ccc2c(NCC[NH+]3CCN(c4nc(NC5CCCCC5)[nH+]c(N5CCCCC5)n4)CC3)cc[nH+]c2c1 ZINC000044358221 562655260 /nfs/dbraw/zinc/65/52/60/562655260.db2.gz IXSRLCFUGINRRY-UHFFFAOYSA-N 0 2 550.155 5.042 1 0 KKAFLN Oc1c(Br)c(Br)cc2c1Oc1cc(Br)cc(Br)c1O2 ZINC000044406802 562656991 /nfs/dbraw/zinc/65/69/91/562656991.db2.gz OKZDDAYLOUDZAH-UHFFFAOYSA-N 0 2 515.777 6.340 1 0 KKAFLN COc1cccc(Cn2cc(C)c3cc(F)cc(-c4nnc(NS(=O)(=O)c5ccc(F)cc5)o4)c32)c1 ZINC000049053732 562663825 /nfs/dbraw/zinc/66/38/25/562663825.db2.gz YFVPAXLHDCHGCZ-UHFFFAOYSA-N 0 2 510.522 5.136 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc(=O)c-5c(O)c4O)ccc3O[C@H]2CO)ccc1OCC=C(C)C ZINC000049694815 562669806 /nfs/dbraw/zinc/66/98/06/562669806.db2.gz IFEIUFUMDATZMQ-BFGHFXMOSA-N 0 2 616.663 6.443 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2COC(=O)c2cccc(Cl)c2)ccc1O ZINC000049694834 562669842 /nfs/dbraw/zinc/66/98/42/562669842.db2.gz LJTPOGJBTKOYFA-VIZCGCQYSA-N 0 2 618.978 5.683 1 0 KKAFLN O=C([O-])[C@@]12C[C@@H](OCc3ccccc3)C[N@@H+]1[C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 ZINC000049710643 562671815 /nfs/dbraw/zinc/67/18/15/562671815.db2.gz XLGYEYQAMCYTAF-WSSMQSNTSA-N 0 2 630.322 5.731 1 0 KKAFLN O=C([O-])[C@@]12C[C@@H](OCc3ccccc3)C[N@H+]1[C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 ZINC000049710643 562671816 /nfs/dbraw/zinc/67/18/16/562671816.db2.gz XLGYEYQAMCYTAF-WSSMQSNTSA-N 0 2 630.322 5.731 1 0 KKAFLN CC(C)(C)C(=O)OC[C@@H](CNC(=O)Cc1cc(Cl)c(O)c(Cl)c1)Cc1ccc(C(C)(C)C)cc1 ZINC000064448780 562705574 /nfs/dbraw/zinc/70/55/74/562705574.db2.gz QGNTYSFKRYRJPG-LJQANCHMSA-N 0 2 508.486 6.103 1 0 KKAFLN O=S(=O)(Nc1nc(OCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccc2ccccc2c1 ZINC000064527636 562707082 /nfs/dbraw/zinc/70/70/82/562707082.db2.gz ZVFVETVIKVRTGY-UHFFFAOYSA-N 0 2 550.684 5.610 1 0 KKAFLN CC(C)=CCC/C=C(\C)Cc1c(OC/C=C(\C)CCC=C(C)C)cc(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000064532217 562707469 /nfs/dbraw/zinc/70/74/69/562707469.db2.gz USQHIFXIVOMDSO-JSGBIKOVSA-N 0 2 526.717 9.472 1 0 KKAFLN O=C(Nc1ccc(Oc2cc3ccccc3cc2Cl)c(Cl)c1)c1cc(Cl)cc(I)c1O ZINC000066251220 562714447 /nfs/dbraw/zinc/71/44/47/562714447.db2.gz YDUPDZNRJUUQNE-UHFFFAOYSA-N 0 2 584.624 8.155 1 0 KKAFLN CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NC/C=C(\C)CCC=C(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072133994 562727098 /nfs/dbraw/zinc/72/70/98/562727098.db2.gz YGQZURHPKIZKHL-FKYFUAFYSA-N 0 2 697.877 5.579 3 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCc3ccc(OC)c(OC)c3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000072316986 562733096 /nfs/dbraw/zinc/73/30/96/562733096.db2.gz STQJLCIXSTXFST-UHFFFAOYSA-N 0 2 577.681 6.658 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCCc3cccc(OC)c3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000073200061 562736057 /nfs/dbraw/zinc/73/60/57/562736057.db2.gz NCAWYFSYLMNGPT-UHFFFAOYSA-N 0 2 561.682 6.692 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccc(Cl)cc3)ccc2c1 ZINC000073312471 562737875 /nfs/dbraw/zinc/73/78/75/562737875.db2.gz QEZTXJNODCPWOW-HKBQPEDESA-N 0 2 604.128 7.344 1 0 KKAFLN O=S(=O)(Nc1nc(NS(=O)(=O)c2ccc(Cl)cc2Cl)nc(-c2ccc3c(c2)OCO3)n1)c1ccc(Cl)cc1Cl ZINC000082158209 562741074 /nfs/dbraw/zinc/74/10/74/562741074.db2.gz GWLDJFSVYBVEDP-UHFFFAOYSA-N 0 2 649.321 5.483 1 0 KKAFLN S=C(Nc1ccccc1)Nc1ccccc1S[C@H](C=CNN=C1NN=C(c2ccccc2)[C@H](c2ccccc2)N1)c1ccccc1 ZINC000082190165 562742498 /nfs/dbraw/zinc/74/24/98/562742498.db2.gz ZJUYMFOFJRHRBN-KPKPHDDKSA-N 0 2 639.854 8.042 1 0 KKAFLN Cc1cccc(-c2sc3c(-c4cn(C)c5ccccc45)c(COc4cccc5ccccc54)c(C[NH+]4CCOCC4)c(=O)n3c2C(=O)[O-])c1 ZINC000084713572 562750942 /nfs/dbraw/zinc/75/09/42/562750942.db2.gz RASMSFJRQPWPFT-UHFFFAOYSA-N 0 2 669.803 7.758 1 0 KKAFLN O=C1C[C@H](c2ccc(O)cc2)Oc2cc(Oc3c(O)cc4c(c3O)C(=O)C[C@H](c3ccc(O)cc3)O4)cc(O)c21 ZINC000086029090 562753455 /nfs/dbraw/zinc/75/34/55/562753455.db2.gz OLBAQTBUPDCRFE-DNQXCXABSA-N 0 2 542.496 5.420 1 0 KKAFLN O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)NC(=O)CNC(=O)c1coc(-c2ccccc2)n1 ZINC000095543223 562757155 /nfs/dbraw/zinc/75/71/55/562757155.db2.gz LDAOAUUOMZFWNE-YDAXCOIMSA-N 0 2 772.862 5.648 1 0 KKAFLN O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1 ZINC000095552190 562760606 /nfs/dbraw/zinc/76/06/06/562760606.db2.gz BLGKGVMDNWKDHK-VWLOTQADSA-N 0 2 505.943 6.621 1 0 KKAFLN CSc1ccc(OP(=O)(Oc2ccc(SC)cc2)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OC(C)(C)C)C(C)C)cc1 ZINC000095552166 562760608 /nfs/dbraw/zinc/76/06/08/562760608.db2.gz SHLLXSBFWZMAJY-LBNVMWSVSA-N 0 2 651.788 6.395 1 0 KKAFLN Cn1nccc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1F ZINC000095581102 562772088 /nfs/dbraw/zinc/77/20/88/562772088.db2.gz IYVMGWWXEPCKLB-UHFFFAOYSA-N 0 2 500.911 5.207 1 0 KKAFLN CCOC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C5(CC35CCC21C)CCC(O)C4(C)C)C(C)(C)O ZINC000095561928 562763539 /nfs/dbraw/zinc/76/35/39/562763539.db2.gz DLLUIHHJDOODID-IQCGDYETSA-N 0 2 518.779 5.337 1 0 KKAFLN COc1ccc(/C=C2\OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1 ZINC000095563511 562763994 /nfs/dbraw/zinc/76/39/94/562763994.db2.gz PFYWKGUTCUHXDB-QVARGSHZSA-N 0 2 746.040 7.545 1 0 KKAFLN CC1=C(C(=O)N2CCCCCC2)C[C@H](CC(=O)NCCCCc2ccccc2)C(=O)N1Cc1ccccc1 ZINC000095570447 562768231 /nfs/dbraw/zinc/76/82/31/562768231.db2.gz QOKQDQYENGIHNB-MUUNZHRXSA-N 0 2 515.698 5.241 3 0 KKAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2cc(C(F)(F)F)nn2-c2ccccc2F)c(F)c1 ZINC000095582094 562772458 /nfs/dbraw/zinc/77/24/58/562772458.db2.gz RWDWUESWJKPYHZ-UHFFFAOYSA-N 0 2 502.446 5.219 1 0 KKAFLN O=C(c1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)c1)N1CCC1 ZINC000095582387 562772520 /nfs/dbraw/zinc/77/25/20/562772520.db2.gz ZZOLQAWNPLBNFD-UHFFFAOYSA-N 0 2 579.462 6.090 1 0 KKAFLN O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2cc(F)c(OC(F)(F)F)cc2-c2ccnnc2)cc1F ZINC000095584007 562773099 /nfs/dbraw/zinc/77/30/99/562773099.db2.gz CUWMMPJNTOAAJJ-UHFFFAOYSA-N 0 2 565.889 5.418 1 0 KKAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Cl)cc2-c2ccnn2-c2ccccc2)cc1F ZINC000095584081 562773123 /nfs/dbraw/zinc/77/31/23/562773123.db2.gz YXTLLQCQMPEKHW-UHFFFAOYSA-N 0 2 527.002 6.381 1 0 KKAFLN C[N@H+]1CC(c2ccc(OC(F)(F)F)cc2)C2(Cc3ccccc3C2=O)C12c1cccc3cccc(c13)C2=O ZINC000095588988 562774821 /nfs/dbraw/zinc/77/48/21/562774821.db2.gz URLFXOAZLHEFBC-CPESWEKQSA-N 0 2 513.515 6.285 1 0 KKAFLN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)c1cn(C(=S)Nc2ccc(C)cc2)nc14 ZINC000095589278 562774887 /nfs/dbraw/zinc/77/48/87/562774887.db2.gz CBOPQVHHKYRSSJ-KNAGWPEFSA-N 0 2 519.755 6.915 1 0 KKAFLN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@@H]1CON(C(=S)Nc2ccc(Br)cc2)[C@@H]14 ZINC000095590041 562775187 /nfs/dbraw/zinc/77/51/87/562775187.db2.gz XTGJBZZEUXJSEV-OEUVZEAVSA-N 0 2 589.640 7.354 1 0 KKAFLN CCOC(=O)C1(C)CCCC2(C)C3CCC4(C)CC3(CCC12)C1CON(C(=S)Nc2ccccc2Cl)C14 ZINC000095591567 562775712 /nfs/dbraw/zinc/77/57/12/562775712.db2.gz QESIKFNDGBJSHI-PMLZTYGESA-N 0 2 545.189 7.245 1 0 KKAFLN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O ZINC000095599034 562777731 /nfs/dbraw/zinc/77/77/31/562777731.db2.gz MAFQTNOLKRXSIQ-ZUHGBKBGSA-N 0 2 740.867 6.527 1 0 KKAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(CC(=O)c1ccc(OC)cc1C)c2=O ZINC000096169961 562790971 /nfs/dbraw/zinc/79/09/71/562790971.db2.gz NBMZEJFXQGVFSY-UHFFFAOYSA-N 0 2 608.676 5.046 1 0 KKAFLN O=c1nc(-c2ccccc2-c2ccc(Cn3c4sc(CC(F)(F)F)cc4c(=O)n(CCc4ccc(Cl)cc4)c3=O)cc2)[nH]o1 ZINC000096169956 562790973 /nfs/dbraw/zinc/79/09/73/562790973.db2.gz HHTLVTUWXVYCIY-UHFFFAOYSA-N 0 2 639.055 6.697 1 0 KKAFLN O=c1nc(-c2ccccc2-c2ccc(Cn3c4sc(CC(F)(F)F)cc4c(=O)n(CCc4cccc(F)c4)c3=O)cc2)[nH]o1 ZINC000096169958 562790979 /nfs/dbraw/zinc/79/09/79/562790979.db2.gz SEBOIIRKKXAFQT-UHFFFAOYSA-N 0 2 622.600 6.182 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(OCC3(O)CC3)CC2)c2ccnn21 ZINC000096178380 562792646 /nfs/dbraw/zinc/79/26/46/562792646.db2.gz IOLSCZVOELTZLK-UHFFFAOYSA-N 0 2 595.700 5.075 1 0 KKAFLN O=C([O-])c1ccc2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CC[NH+]3CCOCC3)sc2c1 ZINC000096258256 562792851 /nfs/dbraw/zinc/79/28/51/562792851.db2.gz BSMBIANOOOSMJL-UHFFFAOYSA-N 0 2 544.677 5.383 1 0 KKAFLN C[C@@H](CNS(=O)(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1 ZINC000096283841 562795015 /nfs/dbraw/zinc/79/50/15/562795015.db2.gz IEXDCWRFIVVYQY-XDHUDOTRSA-N 0 2 505.537 5.414 1 0 KKAFLN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(c(C)c(C)c2O1)OC[N@@H+](CCCCCC(=O)[O-])C3 ZINC000096906226 562798722 /nfs/dbraw/zinc/79/87/22/562798722.db2.gz HCWBJLWPBSQONJ-BAAQAFCJSA-N 0 2 565.839 9.383 1 0 KKAFLN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(c(C)c(C)c2O1)OC[N@H+](CCCCCC(=O)[O-])C3 ZINC000096906226 562798723 /nfs/dbraw/zinc/79/87/23/562798723.db2.gz HCWBJLWPBSQONJ-BAAQAFCJSA-N 0 2 565.839 9.383 1 0 KKAFLN O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(CNC(=O)c2c[nH]c3cc(C(F)(F)F)ccc3c2=O)cc1 ZINC000096913816 562800408 /nfs/dbraw/zinc/80/04/08/562800408.db2.gz KSGZWLXTUHEARK-UHFFFAOYSA-N 0 2 598.792 6.455 1 0 KKAFLN O=S(=O)(Nc1cnc(OC2CCN(c3ccccc3)CC2)c(Cl)c1)c1ccc(Cl)cc1Cl ZINC000096934774 562803968 /nfs/dbraw/zinc/80/39/68/562803968.db2.gz KSUZBWNYVFBTQE-UHFFFAOYSA-N 0 2 512.846 5.890 1 0 KKAFLN CCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1 ZINC000098082785 562805334 /nfs/dbraw/zinc/80/53/34/562805334.db2.gz PYOXONALANISON-SANMLTNESA-N 0 2 526.054 7.265 1 0 KKAFLN CCCc1cc(Oc2ccc(C(C)C)cc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1 ZINC000098085302 562805792 /nfs/dbraw/zinc/80/57/92/562805792.db2.gz XDJYAFLOPHBJRT-NDEPHWFRSA-N 0 2 519.663 7.427 1 0 KKAFLN C[C@@H]1c2cccc(/C=C/C(=O)NS(=O)(=O)c3cccs3)c2N(Cc2ccc3ccccc3c2)C1=O ZINC000101337563 562810340 /nfs/dbraw/zinc/81/03/40/562810340.db2.gz FRTOLCKMUDEYIX-KAUXGEHWSA-N 0 2 502.617 5.070 1 0 KKAFLN CCOC(=O)C1C(CC)=Nc2ccccc2N=C1NS(=O)(=O)c1cc(Br)ccc1Br ZINC000101587247 562811387 /nfs/dbraw/zinc/81/13/87/562811387.db2.gz XIOCLADQZPNKDP-ZZEZOPTASA-N 0 2 557.264 5.522 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccc(F)cc3F)c1)C1CC1)CCCCCC2 ZINC000102241025 562812982 /nfs/dbraw/zinc/81/29/82/562812982.db2.gz VRNDIPGFILKTTR-DEOSSOPVSA-N 0 2 515.578 5.625 1 0 KKAFLN CCCOC(=O)C(=Cc1ccc(Br)cc1)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103207872 562816516 /nfs/dbraw/zinc/81/65/16/562816516.db2.gz VVGCPBNHQIEDIG-NPWCAHBGSA-N 0 2 566.473 6.629 1 0 KKAFLN CCCOC(=O)C(=Cc1ccc(OC)cc1)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103215275 562817025 /nfs/dbraw/zinc/81/70/25/562817025.db2.gz VPZLCKODEYLWJA-SIYKBWGXSA-N 0 2 517.603 5.875 1 0 KKAFLN COc1ncc(-c2cc3cc(-c4ccccc4)c(N)nc3cn2)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000103264475 562821985 /nfs/dbraw/zinc/82/19/85/562821985.db2.gz ABEDHXMOGHHQTM-UHFFFAOYSA-N 0 2 519.533 5.029 1 0 KKAFLN COc1ncc(-c2ccc3nc(N)c(-c4ccccc4)nc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000103264479 562821989 /nfs/dbraw/zinc/82/19/89/562821989.db2.gz JBMPVRPUGHDUOL-UHFFFAOYSA-N 0 2 519.533 5.029 1 0 KKAFLN COc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000138220031 562831780 /nfs/dbraw/zinc/83/17/80/562831780.db2.gz HKXBBAYRKNIRPB-UHFFFAOYSA-N 0 2 522.602 5.291 1 0 KKAFLN O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1O)c1cc(Cl)ccc1O ZINC000139934925 562832820 /nfs/dbraw/zinc/83/28/20/562832820.db2.gz MAWRMNHXMWZATN-UHFFFAOYSA-N 0 2 544.605 6.946 1 0 KKAFLN C[NH+](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cnc(-c3cccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)[NH+](C)C)c3)o2)cc1)c1ccccc1 ZINC000150599295 562846972 /nfs/dbraw/zinc/84/69/72/562846972.db2.gz SZQPIMLUEJKXMW-HTNZGVODSA-N 0 2 767.931 6.473 1 0 KKAFLN CC(=O)O[C@H]1C[C@]2(CO)[C@@H]3CC[C@]4(C)[C@@H](C)C(=O)CC(=O)[C@H]4[C@]3(C)CC[C@@]2(C)[C@@H]2CC(C)(C)CC[C@]12C ZINC000169301472 562852905 /nfs/dbraw/zinc/85/29/05/562852905.db2.gz LGNUPYROIAIKBW-JTNLDXCZSA-N 0 2 514.747 6.150 1 0 KKAFLN O=C(Nc1ccc2ccccc2c1)c1cc(I)cc(I)c1O ZINC000169328444 562858373 /nfs/dbraw/zinc/85/83/73/562858373.db2.gz MJQBWIKDVPOWEQ-UHFFFAOYSA-N 0 2 515.088 5.007 1 0 KKAFLN O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)c1cc(I)cc(I)c1O ZINC000169328434 562858385 /nfs/dbraw/zinc/85/83/85/562858385.db2.gz AQMUNMRLSASTHW-UHFFFAOYSA-N 0 2 575.115 5.785 1 0 KKAFLN O=C(Nc1ccc(Oc2ccccc2Cl)cc1)c1cc(I)cc(I)c1O ZINC000169328443 562858387 /nfs/dbraw/zinc/85/83/87/562858387.db2.gz CUIAKSDUGDBPFF-UHFFFAOYSA-N 0 2 591.570 6.299 1 0 KKAFLN Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cnccc3Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000169697076 562866369 /nfs/dbraw/zinc/86/63/69/562866369.db2.gz BDFDCJSRXHAJMN-UHFFFAOYSA-N 0 2 572.050 5.692 1 0 KKAFLN Nc1n[nH]c2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12 ZINC000205484720 562875456 /nfs/dbraw/zinc/87/54/56/562875456.db2.gz PMJIZLCFLFWKRY-UHFFFAOYSA-N 0 2 534.957 5.188 1 0 KKAFLN O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CN(CC(F)F)CC[C@H]2c2ccc(Cl)cc2)cc1F ZINC000221730412 562879183 /nfs/dbraw/zinc/87/91/83/562879183.db2.gz HDTAHBLPSGGZDY-HOCLYGCPSA-N 0 2 565.014 5.020 1 0 KKAFLN COc1cc(-c2cccc(F)c2F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225117871 562880718 /nfs/dbraw/zinc/88/07/18/562880718.db2.gz FOZNIJHLUARYKI-UHFFFAOYSA-N 0 2 504.518 5.446 1 0 KKAFLN COc1cc(-c2ccc(Cl)c(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225115204 562880746 /nfs/dbraw/zinc/88/07/46/562880746.db2.gz FUKISIJIYRLZHQ-UHFFFAOYSA-N 0 2 520.973 5.961 1 0 KKAFLN CC(C)=CCC[C@@]1(C)C(=C(O)c2ccccc2)C(=O)[C@]2(CC=C(C)C)OC(=O)[C@](CC=C(C)C)(C[C@@H]1CC=C(C)C)C2=O ZINC000238777908 562881230 /nfs/dbraw/zinc/88/12/30/562881230.db2.gz NFHISNLIWYMKGS-IXGDZJQGSA-N 0 2 586.813 8.747 1 0 KKAFLN CC[C@H](C)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)[O-])n2CC(OC)OC)cc[nH+]1 ZINC000299857131 562892089 /nfs/dbraw/zinc/89/20/89/562892089.db2.gz CPLDEGFBMDVVMO-KVNDZABWSA-N 0 2 500.596 5.271 1 0 KKAFLN O=C1/C(=C/c2coc3ccccc3c2=O)N=C(c2ccc(Cl)cc2)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000299862495 562893625 /nfs/dbraw/zinc/89/36/25/562893625.db2.gz NDMCSCQDJXSMTM-HAHDFKILSA-N 0 2 589.054 5.538 1 0 KKAFLN Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)/C(=C/c4coc5ccccc5c4=O)N=C3c3ccc(Cl)cc3)cc2)no1 ZINC000299867163 562894808 /nfs/dbraw/zinc/89/48/08/562894808.db2.gz XNHKURPCVAGRLA-IWIPYMOSSA-N 0 2 587.013 5.378 1 0 KKAFLN O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)c2)s1)c1c(F)ccc(O)c1F ZINC000473152712 562901887 /nfs/dbraw/zinc/90/18/87/562901887.db2.gz VPUOBTGZCXRQOY-UHFFFAOYSA-N 0 2 555.502 6.329 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc(-c2ncccn2)cc1OCCO ZINC000473152876 562901893 /nfs/dbraw/zinc/90/18/93/562901893.db2.gz WMTQUGCQXPZLRJ-UHFFFAOYSA-N 0 2 561.538 5.135 1 0 KKAFLN CCCCCOc1cc(=O)c2c(O)c(OCCCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653691276 562906802 /nfs/dbraw/zinc/90/68/02/562906802.db2.gz WCJSOTNEVAXCRM-NDKRRWIDSA-N 0 2 620.695 6.891 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000653701033 562907419 /nfs/dbraw/zinc/90/74/19/562907419.db2.gz GQPSVVAMVNMEAC-JOMNFKBKSA-N 0 2 570.550 5.038 1 0 KKAFLN COc1ccc(Cc2nc(SCc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2I)cc1OC ZINC000653705319 562907732 /nfs/dbraw/zinc/90/77/32/562907732.db2.gz NDPYUSNDZXGUPT-UHFFFAOYSA-N 0 2 562.351 5.706 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NC(C)C)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000653751525 562910665 /nfs/dbraw/zinc/91/06/65/562910665.db2.gz IDXPJQIRPCXAEL-UHFFFAOYSA-N 0 2 599.757 6.556 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NC[C@@H](O)c3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000653751501 562910692 /nfs/dbraw/zinc/91/06/92/562910692.db2.gz BJQUTRCQUKHTLD-SSEXGKCCSA-N 0 2 547.655 6.174 1 0 KKAFLN CCCCCOc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653785005 562912353 /nfs/dbraw/zinc/91/23/53/562912353.db2.gz SFSWFZDKBOSBEU-IRPSRAIASA-N 0 2 550.560 5.028 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4OCc4ccccc4)ccc3O[C@H]2CO)ccc1O ZINC000653882178 562916788 /nfs/dbraw/zinc/91/67/88/562916788.db2.gz XIHVOTSIELYODN-FIBWVYCGSA-N 0 2 570.550 5.038 1 0 KKAFLN CCCCCOc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O2 ZINC000653887472 562917020 /nfs/dbraw/zinc/91/70/20/562917020.db2.gz AWIJZJKQVBMQJN-LSYYVWMOSA-N 0 2 550.560 5.028 1 0 KKAFLN CCCCCOc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O2 ZINC000653887470 562917030 /nfs/dbraw/zinc/91/70/30/562917030.db2.gz AWIJZJKQVBMQJN-LBNVMWSVSA-N 0 2 550.560 5.028 1 0 KKAFLN CCCCCCOc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O2 ZINC000653913915 562917805 /nfs/dbraw/zinc/91/78/05/562917805.db2.gz ROLOWKRPKAOJLQ-WNJJXGMVSA-N 0 2 564.587 5.418 1 0 KKAFLN COc1cc2c(cc1O)CC[NH+](C)[C@H]2Cc1ccc(Oc2c(O)c(OC)cc3c2C[C@H]2c4c(cc(OC)c(OC)c4-3)CC[N@@H+]2C)cc1 ZINC000058569477 565115065 /nfs/dbraw/zinc/11/50/65/565115065.db2.gz RRRBUQLZAIRJQZ-VMPREFPWSA-N 0 2 638.761 6.448 1 0 biogenic,in-vitro KKAFLN Oc1c(Cl)cc2c(c1Cl)CCc1cc(Cl)c(O)c(c1)-c1cc(cc(Cl)c1O)/C(Cl)=C(/Cl)c1c(Cl)cc-2c(O)c1Cl ZINC000085947372 565171016 /nfs/dbraw/zinc/17/10/16/565171016.db2.gz PUVVUWIKKLCJMS-LNVKXUELSA-N 0 2 698.040 11.165 1 0 biogenic,in-vitro KKAFLN COc1c(CC=C(C)C)c(O)c([C@@H](CC(C)C)c2c3c(c(O)c(C(C)=O)c2O)C[C@H](C(C)(C)O)O3)c(O)c1C(C)=O ZINC000001660717 561679078 /nfs/dbraw/zinc/67/90/78/561679078.db2.gz OUNVYFMBWBYCMV-TZIWHRDSSA-N 0 2 570.679 5.684 1 0 KKAFLN CC[C@@H](Cc1ccccc1)c1cc(O)c([C@H](c2cccc(NS(=O)(=O)c3cccnc3)c2)C2CC2)c(=O)o1 ZINC000003815646 561682873 /nfs/dbraw/zinc/68/28/73/561682873.db2.gz AQMCGYBGJJWMDS-KMRXNPHXSA-N 0 2 530.646 5.819 1 0 KKAFLN COc1ccc(NC(C)=O)cc1N1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S[C@@H]1c1ccccc1 ZINC000005925189 561700350 /nfs/dbraw/zinc/70/03/50/561700350.db2.gz NSYCIYJIRBAFIA-GWXSLXSZSA-N 0 2 520.607 5.499 1 0 KKAFLN O=C1/C(=C\c2cccc(Oc3ccccc3)c2)S(=O)(=O)[C@@H](c2ccccc2)N1c1ccc(Cl)cc1 ZINC000005939618 561700382 /nfs/dbraw/zinc/70/03/82/561700382.db2.gz HXXDXUCFIHZHHQ-QWYUUOJISA-N 0 2 501.991 6.634 1 0 KKAFLN CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1 ZINC000012358492 561710579 /nfs/dbraw/zinc/71/05/79/561710579.db2.gz BYFIJPNXLIWWPM-SANMLTNESA-N 0 2 507.608 6.312 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(NCc2c[nH+]cn2CC2CCCCC2)cc1-c1ccccc1)C(=O)[O-] ZINC000013533176 561717791 /nfs/dbraw/zinc/71/77/91/561717791.db2.gz HFDXBAKHDUJSKS-MHZLTWQESA-N 0 2 520.699 5.679 1 0 KKAFLN Cc1c(=O)[nH]c(S(=O)(=O)Cc2ccc(Br)cc2)nc1Cc1c(Cl)cccc1Cl ZINC000013677595 561724328 /nfs/dbraw/zinc/72/43/28/561724328.db2.gz HKGBJORQCOWCPR-UHFFFAOYSA-N 0 2 502.217 5.125 1 0 KKAFLN CC[C@H](c1cc(Br)c(O)c(Br)c1)[C@H](CC)c1cc(Br)c(O)c(Br)c1 ZINC000025965690 561763106 /nfs/dbraw/zinc/76/31/06/561763106.db2.gz DQKVXTQTHINZKZ-VXGBXAGGSA-N 0 2 585.956 7.835 1 0 KKAFLN O=C(Nc1cc(Cl)c(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O ZINC000026568673 561797609 /nfs/dbraw/zinc/79/76/09/561797609.db2.gz XQFNGYXRZRHIKI-UHFFFAOYSA-N 0 2 516.258 8.019 1 0 KKAFLN O=C1CS[C@H](c2ccc(Cl)c(Cl)c2)N1CCN1C(=O)CS[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000026668600 561811812 /nfs/dbraw/zinc/81/18/12/561811812.db2.gz RBNOLOFHJQENIS-WOJBJXKFSA-N 0 2 522.306 6.148 1 0 KKAFLN CCCc1sc(NS(=O)(=O)/C=C/c2ccc3ccccc3c2)nc1-c1ccc(-c2ccccc2)cc1 ZINC000026849227 561827040 /nfs/dbraw/zinc/82/70/40/561827040.db2.gz VZRXLVZKTFWEOG-FMQUCBEESA-N 0 2 510.684 7.995 1 0 KKAFLN COc1ccc(N[NH2+][C@@H]2CC[C@]3(C)[C@H]4CC[C@@H]5[C@@H]6[C@H](C(C)C)CC[C@]6(C(=O)[O-])CC[C@@]5(C)[C@]4(C)CC[C@@H]3C2(C)C)cc1 ZINC000026942756 561828130 /nfs/dbraw/zinc/82/81/30/561828130.db2.gz JUFZGOUKUBNWEH-GVHFSPAHSA-N 0 2 578.882 8.802 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(Br)cn1 ZINC000026995982 561833248 /nfs/dbraw/zinc/83/32/48/561833248.db2.gz SCOSJTHYNURMHO-UHFFFAOYSA-N 0 2 630.521 5.386 1 0 KKAFLN CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(F)(F)F)cc2)nc1 ZINC000027073575 561833844 /nfs/dbraw/zinc/83/38/44/561833844.db2.gz JWJIPTDWQPLYEA-UHFFFAOYSA-N 0 2 619.691 6.230 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(C[N@H+](Cc2nccs2)Cc2ccccc2)cc1-c1ccccc1C)C(=O)[O-] ZINC000027195921 561844240 /nfs/dbraw/zinc/84/42/40/561844240.db2.gz KVCDBPGOKYXVEC-NDEPHWFRSA-N 0 2 559.757 6.257 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(C[N@@H+](Cc2nccs2)Cc2ccccc2)cc1-c1ccccc1C)C(=O)[O-] ZINC000027195921 561844241 /nfs/dbraw/zinc/84/42/41/561844241.db2.gz KVCDBPGOKYXVEC-NDEPHWFRSA-N 0 2 559.757 6.257 1 0 KKAFLN COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)C[N@@H+]2CC(=O)Nc2c(Br)cccc2Br)cc1 ZINC000027195413 561844283 /nfs/dbraw/zinc/84/42/83/561844283.db2.gz KEGRAIQJSRYPGR-UFKXBGGNSA-N 0 2 632.305 5.429 1 0 KKAFLN COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)C[N@H+]2CC(=O)Nc2c(Br)cccc2Br)cc1 ZINC000027195413 561844284 /nfs/dbraw/zinc/84/42/84/561844284.db2.gz KEGRAIQJSRYPGR-UFKXBGGNSA-N 0 2 632.305 5.429 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OC(=O)c1ccccc1)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000027426567 561858559 /nfs/dbraw/zinc/85/85/59/561858559.db2.gz CPUZQNCYTMEBRA-VVFBEHOQSA-N 0 2 545.657 5.888 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000027428178 561858780 /nfs/dbraw/zinc/85/87/80/561858780.db2.gz NLYKYOJFKOSQBY-HLADLETHSA-N 0 2 546.645 5.283 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccccc2Cl)cc1-c1ccccc1)C(=O)[O-] ZINC000027518360 561862127 /nfs/dbraw/zinc/86/21/27/561862127.db2.gz YUZCTQOZQNXHDG-MHZLTWQESA-N 0 2 549.096 5.800 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1)C(=O)[O-] ZINC000027520678 561863631 /nfs/dbraw/zinc/86/36/31/561863631.db2.gz BKSIKSJVVZGDPT-XIFFEERXSA-N 0 2 590.749 6.814 1 0 KKAFLN CCCOc1cc[nH+]cc1/C=C/c1ccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c(-c2ccccc2C)c1 ZINC000027769191 561885043 /nfs/dbraw/zinc/88/50/43/561885043.db2.gz STZJDNIOWZMUJX-OXXZUKKGSA-N 0 2 504.652 5.952 1 0 KKAFLN CC(C)c1ccccc1Sc1ccc(-c2cc[nH+]c(N3CC[C@@H](O)[C@H](C(=O)[O-])C3)c2)cc1C(F)(F)F ZINC000028352400 561915646 /nfs/dbraw/zinc/91/56/46/561915646.db2.gz QUGRAPNUWRECOX-IFMALSPDSA-N 0 2 516.585 6.314 1 0 KKAFLN Cc1ccc2c(c1)Cc1c(C(=O)Nc3ccc(C(F)(F)F)cc3)nn(-c3ccc(Cl)cc3Cl)c1-2 ZINC000035075484 562044531 /nfs/dbraw/zinc/04/45/31/562044531.db2.gz FWJSCHBZVXURHJ-UHFFFAOYSA-N 0 2 502.323 7.330 1 0 KKAFLN COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6ccc(OC)cc6o5)ccc4OC)c3o2)cc1 ZINC000070450948 560049049 /nfs/dbraw/zinc/04/90/49/560049049.db2.gz YCPPJISCWDRBBD-UHFFFAOYSA-N 0 2 564.546 6.337 1 0 biogenic,in-vitro KKAFLN COc1ccc(-c2cc(O)c3c(=O)cc(O)c(-c4cc(-c5cc(=O)c6ccc(OC)cc6o5)ccc4OC)c-3o2)cc1 ZINC000070450948 560049050 /nfs/dbraw/zinc/04/90/50/560049050.db2.gz YCPPJISCWDRBBD-UHFFFAOYSA-N 0 2 564.546 6.337 1 0 biogenic,in-vitro KKAFLN O=C(c1c(-c2ccc(O)cc2)oc2c1c(O)cc1c2C(=O)C[C@@H](c2ccc(O)cc2)O1)c1ccc(O)cc1O ZINC000085762853 560066835 /nfs/dbraw/zinc/06/68/35/560066835.db2.gz VYUVLJWXZLJZFE-QHCPKHFHSA-N 0 2 524.481 5.565 1 0 biogenic,in-vitro KKAFLN CC(C)[N@@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[O-])ccc3CCC(=O)Nc3ccc(Cl)cc3)sc2C1 ZINC000043200606 562646854 /nfs/dbraw/zinc/64/68/54/562646854.db2.gz FQNIFNHOEQFSHE-UHFFFAOYSA-N 0 2 527.046 5.085 1 0 in-vitro KKAFLN CC(C)[N@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[O-])ccc3CCC(=O)Nc3ccc(Cl)cc3)sc2C1 ZINC000043200606 562646855 /nfs/dbraw/zinc/64/68/55/562646855.db2.gz FQNIFNHOEQFSHE-UHFFFAOYSA-N 0 2 527.046 5.085 1 0 in-vitro KKAFLN CC(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([NH2+]Nc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043335306 562647912 /nfs/dbraw/zinc/64/79/12/562647912.db2.gz JWZUBZKPGHSMQK-KYIMJNNYSA-N 0 2 548.856 8.794 1 0 KKAFLN Oc1cc(Br)c(Br)c(Br)c1Oc1ccc(Br)cc1Br ZINC000044388279 562656295 /nfs/dbraw/zinc/65/62/95/562656295.db2.gz LNZHBUPVHNJGJG-UHFFFAOYSA-N 0 2 580.690 6.997 1 0 in-vivo KKAFLN O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cc(C(F)(F)F)cc(Cl)c4F)c3)c2[nH]1 ZINC000045368074 562662135 /nfs/dbraw/zinc/66/21/35/562662135.db2.gz LVPVUHBLQIKNFN-UHFFFAOYSA-N 0 2 501.845 5.261 1 0 KKAFLN Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccnc4)c4ccccc34)c21 ZINC000049780670 562682082 /nfs/dbraw/zinc/68/20/82/562682082.db2.gz JBNYIHPVUCADJR-UHFFFAOYSA-N 0 2 548.607 5.729 1 0 KKAFLN C[C@@H]1COC[C@H](C)[N@H+]1CCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)[O-])cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1 ZINC000049841141 562688034 /nfs/dbraw/zinc/68/80/34/562688034.db2.gz FICZMTRXJJLKSN-ISILISOKSA-N 0 2 730.327 6.823 1 0 KKAFLN C[C@@H]1COC[C@H](C)[N@@H+]1CCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)[O-])cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1 ZINC000049841141 562688035 /nfs/dbraw/zinc/68/80/35/562688035.db2.gz FICZMTRXJJLKSN-ISILISOKSA-N 0 2 730.327 6.823 1 0 KKAFLN COc1ccc([C@H]2CC(=O)N(c3cccc(NS(=O)(=O)c4cc(Br)c(Cl)s4)c3)C2)cc1OC1CCCC1 ZINC000049938404 562695316 /nfs/dbraw/zinc/69/53/16/562695316.db2.gz DOQVEVUPASOJLQ-KRWDZBQOSA-N 0 2 625.994 6.815 1 0 KKAFLN CC(C)(C)C(=O)OC[C@H](CNC(=O)Cc1cc(Br)c(O)c(Br)c1)Cc1ccc(C(C)(C)C)cc1 ZINC000064447439 562705402 /nfs/dbraw/zinc/70/54/02/562705402.db2.gz NQJNADGOWUASQB-IBGZPJMESA-N 0 2 597.388 6.322 1 0 KKAFLN CC(C)(C)C(=O)OC[C@@H](CNC(=O)Cc1cc(Br)c(O)c(Br)c1)Cc1ccc(C(C)(C)C)cc1 ZINC000064447442 562705424 /nfs/dbraw/zinc/70/54/24/562705424.db2.gz NQJNADGOWUASQB-LJQANCHMSA-N 0 2 597.388 6.322 1 0 KKAFLN CC(C)(C(=O)[O-])c1ccc(Nc2nc(N3CCCCC3)[nH+]c3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1 ZINC000064573753 562708713 /nfs/dbraw/zinc/70/87/13/562708713.db2.gz MTRRARFCGONWPC-UHFFFAOYSA-N 0 2 554.617 5.592 1 0 KKAFLN O=C([O-])[C@H](Cc1cn(-c2ccccc2)c[nH+]1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2 ZINC000066111499 562711822 /nfs/dbraw/zinc/71/18/22/562711822.db2.gz GUUMCKWSSSZKEZ-DEOSSOPVSA-N 0 2 597.886 5.457 1 0 KKAFLN COc1ccc([C@@H]2SCC(=O)N2NC(=O)c2ccc(-n3c(=O)c4cc(Br)cc(Br)c4nc3-c3ccccc3)cc2)cc1 ZINC000072101741 562720268 /nfs/dbraw/zinc/72/02/68/562720268.db2.gz DOQIAZUSUOQMPP-HKBQPEDESA-N 0 2 706.416 6.505 1 0 KKAFLN CS(=O)(=O)CN1c2ncnn2[C@@H](c2ccc(Br)cc2)C2=C1c1ccccc1O[C@H]2c1ccc(Br)cc1 ZINC000072134017 562727111 /nfs/dbraw/zinc/72/71/11/562727111.db2.gz QNJKXRMVPJAABV-ZCYQVOJMSA-N 0 2 628.346 5.760 1 0 KKAFLN CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc([N-]S(=O)(=O)c5c(F)cccc5F)c4)n3)c[nH+]2)CC1 ZINC000072176381 562731612 /nfs/dbraw/zinc/73/16/12/562731612.db2.gz HQNPPVKXVPZYRU-UHFFFAOYSA-N 0 2 690.802 6.277 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3cccc(F)c3)ccc2c1 ZINC000073387125 562738541 /nfs/dbraw/zinc/73/85/41/562738541.db2.gz JDXALSHLHLISCC-WJOKGBTCSA-N 0 2 587.673 6.830 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000082181741 562741896 /nfs/dbraw/zinc/74/18/96/562741896.db2.gz CGNJSLAZLYEAJR-HVLPSLGRSA-N 0 2 667.850 5.300 1 0 KKAFLN CC(C)(C)c1ccc(NC(=O)c2cc(I)cc(I)c2O)cc1 ZINC000084375206 562742882 /nfs/dbraw/zinc/74/28/82/562742882.db2.gz IRNVKEWJFGKYDL-UHFFFAOYSA-N 0 2 521.136 5.151 1 0 KKAFLN COc1cc(Nc2ccccc2)ccc1NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1 ZINC000084687336 562748910 /nfs/dbraw/zinc/74/89/10/562748910.db2.gz MAZFWHIXGLUTGM-UHFFFAOYSA-N 0 2 508.547 5.720 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(C)cc6)cc(=O)c-5c(O)c4O)ccc3O[C@H]2CO)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000095536706 562754028 /nfs/dbraw/zinc/75/40/28/562754028.db2.gz DRQHEEXWOUGFAE-JYBRNLSSSA-N 0 2 774.779 6.405 1 0 KKAFLN O=C([O-])[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1csc(-c2ccccc2)n1 ZINC000095538410 562754746 /nfs/dbraw/zinc/75/47/46/562754746.db2.gz BMSVOMCSEAERAT-YDAXCOIMSA-N 0 2 788.930 6.116 1 0 KKAFLN Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)[N@H+]2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(=O)(=O)[N-]CC(F)(F)F)c(F)cc2Cl)CC1 ZINC000095548048 562759078 /nfs/dbraw/zinc/75/90/78/562759078.db2.gz SRYDTZDBAKUSQN-FITHBNAOSA-N 0 2 764.261 7.549 1 0 KKAFLN Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)[N@@H+]2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(=O)(=O)[N-]CC(F)(F)F)c(F)cc2Cl)CC1 ZINC000095548048 562759079 /nfs/dbraw/zinc/75/90/79/562759079.db2.gz SRYDTZDBAKUSQN-FITHBNAOSA-N 0 2 764.261 7.549 1 0 KKAFLN COc1ccc([C@@](Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)cn1 ZINC000095552215 562760573 /nfs/dbraw/zinc/76/05/73/562760573.db2.gz NTJMXQNRGOZJFN-AREMUKBSSA-N 0 2 501.524 5.976 1 0 KKAFLN CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000095552905 562760824 /nfs/dbraw/zinc/76/08/24/562760824.db2.gz JTXHJYXIZGKXSO-IARZGTGTSA-N 0 2 615.708 6.510 1 0 KKAFLN Cc1oc(-c2cccc(Br)c2)nc1C[N@H+](Cc1ccccc1)Cc1ccc(OC(C)(C)C(=O)[O-])cc1 ZINC000095559471 562762777 /nfs/dbraw/zinc/76/27/77/562762777.db2.gz CTSTWMFYSUHSAN-UHFFFAOYSA-N 0 2 549.465 6.857 1 0 KKAFLN Cc1oc(-c2cccc(Br)c2)nc1C[N@@H+](Cc1ccccc1)Cc1ccc(OC(C)(C)C(=O)[O-])cc1 ZINC000095559471 562762778 /nfs/dbraw/zinc/76/27/78/562762778.db2.gz CTSTWMFYSUHSAN-UHFFFAOYSA-N 0 2 549.465 6.857 1 0 KKAFLN CC(C)C(OC(=O)N1CCC1)C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C5(CC35CCC21C)CCC(OC(=O)N1CCC1)C4(C)C ZINC000095561369 562763340 /nfs/dbraw/zinc/76/33/40/562763340.db2.gz MNEOVKXCOZWZAD-AUMSSIKASA-N 0 2 640.906 6.878 1 0 KKAFLN CCCCCC(=O)OC1CC(OC(C)=O)C2(C)C(C3=C(C(C)C(=O)OC)C=CC(C)(CCC2OC(=O)CCC)O3)C1C ZINC000095566351 562764906 /nfs/dbraw/zinc/76/49/06/562764906.db2.gz RNOMSGZJTLRMPL-FEBQHSCESA-N 0 2 590.754 5.987 3 0 KKAFLN O=C(Nc1ccc2c(c1)OCCO2)[C@H](c1ccccc1F)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 ZINC000095570482 562768232 /nfs/dbraw/zinc/76/82/32/562768232.db2.gz JGHGFICJLCMEHJ-PMERELPUSA-N 0 2 546.558 5.683 3 0 KKAFLN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O ZINC000095570703 562768461 /nfs/dbraw/zinc/76/84/61/562768461.db2.gz ZGQIYHLNHANHNR-YGEVIRGBSA-N 0 2 699.771 6.312 3 0 KKAFLN Nc1cc(-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3ccncn3)cc2Cl)ccn1 ZINC000095583360 562772863 /nfs/dbraw/zinc/77/28/63/562772863.db2.gz VPIVQUQXYUNGPS-UHFFFAOYSA-N 0 2 521.908 5.386 1 0 KKAFLN O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)c(C(F)(F)F)c1 ZINC000095583462 562772896 /nfs/dbraw/zinc/77/28/96/562772896.db2.gz DTFGQOPVCFYNAB-UHFFFAOYSA-N 0 2 547.462 5.626 1 0 KKAFLN O=S(=O)([N-]c1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnc(C[NH+]3CCC3)c2)cc1F ZINC000095583709 562773006 /nfs/dbraw/zinc/77/30/06/562773006.db2.gz WIJCNFOHKZZGGH-UHFFFAOYSA-N 0 2 550.012 5.331 1 0 KKAFLN O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2cc(F)c(C(F)(F)F)cc2-c2ccnnc2)cc1F ZINC000095583676 562773034 /nfs/dbraw/zinc/77/30/34/562773034.db2.gz OKAQDQDYPRSCJD-UHFFFAOYSA-N 0 2 549.890 5.539 1 0 KKAFLN CN(C)c1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl ZINC000095585758 562773725 /nfs/dbraw/zinc/77/37/25/562773725.db2.gz BLKKLBLCBDZVRE-UHFFFAOYSA-N 0 2 529.406 5.033 1 0 KKAFLN CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccccc2)n2c1Cc1c3ccccc3n(C)c1C2 ZINC000095586712 562774039 /nfs/dbraw/zinc/77/40/39/562774039.db2.gz VURXPXXEXHBOBK-UHFFFAOYSA-N 0 2 528.653 5.869 1 0 KKAFLN CCCCOc1ccc2c3ccnc(C)c3n(CCCCCCn3c4cc(OCCCC)ccc4c4ccnc(C)c43)c2c1 ZINC000095593376 562776224 /nfs/dbraw/zinc/77/62/24/562776224.db2.gz YBMKGSZEBBXUAB-UHFFFAOYSA-N 0 2 590.812 9.928 1 0 KKAFLN CN(C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)[C@H]3CCCN(C(=O)C4CCCC4)C3)cc2)cc1)C1CCCC1 ZINC000095603805 562780693 /nfs/dbraw/zinc/78/06/93/562780693.db2.gz SYAPXJDWOCJTQS-SANMLTNESA-N 0 2 558.723 5.250 3 0 KKAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(CCc1ccc(F)cc1)c2=O ZINC000096169955 562790927 /nfs/dbraw/zinc/79/09/27/562790927.db2.gz YCBYCOVSHHUGFD-UHFFFAOYSA-N 0 2 568.630 5.228 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n(-c2ccc(OC(C)C)cc2)c2ncnn21 ZINC000096178227 562792514 /nfs/dbraw/zinc/79/25/14/562792514.db2.gz SUYUNYORSOKAGD-UHFFFAOYSA-N 0 2 580.620 5.360 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(OC[C@@H](O)C(F)(F)F)CC2)c2ccnn21 ZINC000096178381 562792663 /nfs/dbraw/zinc/79/26/63/562792663.db2.gz UEAWSAMQJZBDPC-BTOOTBGFSA-N 0 2 637.659 5.885 1 0 KKAFLN CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(OC[C@@H](C)O)CC2)c2ccnn21 ZINC000096178386 562792680 /nfs/dbraw/zinc/79/26/80/562792680.db2.gz HWJBXZFWZSDTJT-IKJWCUOUSA-N 0 2 597.716 5.321 1 0 KKAFLN Cn1cc(-c2ccc(C(F)(F)F)cc2-c2ccncc2)c2ccc(S(=O)(=O)Nc3ncns3)cc21 ZINC000096921726 562801535 /nfs/dbraw/zinc/80/15/35/562801535.db2.gz NOFWVCGRUPOVAV-UHFFFAOYSA-N 0 2 515.542 5.578 1 0 KKAFLN O=S(=O)(Nc1ccnn1-c1ccccc1)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc32)cc1 ZINC000096935004 562804023 /nfs/dbraw/zinc/80/40/23/562804023.db2.gz GRXZJHUQKQOXSO-UHFFFAOYSA-N 0 2 509.513 5.984 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCCc3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000096935311 562804072 /nfs/dbraw/zinc/80/40/72/562804072.db2.gz RLIIGJWNLLPVGV-UHFFFAOYSA-N 0 2 531.656 6.683 1 0 KKAFLN O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C(F)(F)F ZINC000096937561 562804305 /nfs/dbraw/zinc/80/43/05/562804305.db2.gz ZKHONUIMXURESB-UHFFFAOYSA-N 0 2 571.412 5.197 1 0 KKAFLN CCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1 ZINC000098082784 562805321 /nfs/dbraw/zinc/80/53/21/562805321.db2.gz PYOXONALANISON-AREMUKBSSA-N 0 2 526.054 7.265 1 0 KKAFLN CCCC1(CCc2ccccc2)OC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(N)cn3)c2)C(=O)O1 ZINC000100032095 562806200 /nfs/dbraw/zinc/80/62/00/562806200.db2.gz XSDWBXWFQFLGKW-GIGWZHCTSA-N 0 2 551.665 5.430 1 0 KKAFLN O=c1oc(C(CC2CC2)CC2CC2)cc(O)c1[C@@H](c1cccc(NS(=O)(=O)c2ccccn2)c1)C1CC1 ZINC000100044651 562806372 /nfs/dbraw/zinc/80/63/72/562806372.db2.gz JTRAHTOCFOHECC-HHHXNRCGSA-N 0 2 520.651 5.767 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccccc3Cl)c1)C1CC1)CCCCCC2 ZINC000101166608 562809627 /nfs/dbraw/zinc/80/96/27/562809627.db2.gz LUTAJSYBJQSAQW-XMMPIXPASA-N 0 2 514.043 6.001 1 0 KKAFLN O=c1oc(C(CC2CC2)CC2CC2)cc(O)c1[C@H](c1cccc(NS(=O)(=O)c2ccccc2)c1)C1CC1 ZINC000101258654 562810084 /nfs/dbraw/zinc/81/00/84/562810084.db2.gz VFFLYJLYWKMAOD-NDEPHWFRSA-N 0 2 519.663 6.372 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000102186226 562812877 /nfs/dbraw/zinc/81/28/77/562812877.db2.gz MASKAPCMEHBWHG-XMMPIXPASA-N 0 2 548.488 6.654 1 0 KKAFLN CCCOC(=O)C(=Cc1ccc(OC)c(OC)c1)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103169857 562814740 /nfs/dbraw/zinc/81/47/40/562814740.db2.gz JQASOANYWFFRAG-WWFXOLRUSA-N 0 2 547.629 5.884 1 0 KKAFLN COC(=O)C(=Cc1ccc(OC)cc1OC)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103215280 562817021 /nfs/dbraw/zinc/81/70/21/562817021.db2.gz IPGYOTCFDAANOQ-XXMKCSCWSA-N 0 2 519.575 5.104 1 0 KKAFLN CCOC(=O)C(=Cc1ccc(OC)cc1OC)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103215282 562817028 /nfs/dbraw/zinc/81/70/28/562817028.db2.gz LAUGQICWJQFAAM-OCEWKHMESA-N 0 2 533.602 5.494 1 0 KKAFLN COc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc3ccc(OC)cc3)n2)cc1 ZINC000103291091 562824219 /nfs/dbraw/zinc/82/42/19/562824219.db2.gz UOHZOTLWBNNGCZ-UHFFFAOYSA-N 0 2 580.786 6.919 1 0 KKAFLN O=C([O-])c1[nH+]c(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1CCc1ccccc1 ZINC000146390406 562838545 /nfs/dbraw/zinc/83/85/45/562838545.db2.gz ZTGIDKJVOKLBEV-UHFFFAOYSA-N 0 2 534.641 5.990 1 0 KKAFLN O=C([O-])c1[nH+]c(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1/C=C/Cc1ccccc1 ZINC000146865519 562838855 /nfs/dbraw/zinc/83/88/55/562838855.db2.gz VZUNWIPYYYSXBE-WUXMJOGZSA-N 0 2 546.652 6.460 1 0 KKAFLN O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2-c2ccncc2)C1 ZINC000147461610 562839406 /nfs/dbraw/zinc/83/94/06/562839406.db2.gz OSFGOCXQCSHRKH-UHFFFAOYSA-N 0 2 517.558 5.001 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6Cl)cc(=O)c-5c(O)c4O)ccc3O[C@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl ZINC000150537527 562844028 /nfs/dbraw/zinc/84/40/28/562844028.db2.gz XDGDPJLHUMZQBN-OMGNGIFRSA-N 0 2 884.505 8.402 1 0 KKAFLN Cc1ccc(C2c3ccc([nH]3)[C@H](c3ccc(C)cc3)c3ccc([nH]3)C(c3ccc(N)cc3)c3ccc([nH]3)[C@@H](c3ccc(C)cc3)c3ccc2[nH]3)cc1 ZINC000150540519 562844168 /nfs/dbraw/zinc/84/41/68/562844168.db2.gz UVGOXESHFBEIEO-UDAQSZIRSA-N 0 2 677.896 10.541 1 0 KKAFLN CC(C)CCN(Cc1cc(Br)c(O)c(Br)c1)C(=O)CCC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1 ZINC000150606794 562847991 /nfs/dbraw/zinc/84/79/91/562847991.db2.gz XRFWGSPBZSJZIB-UHFFFAOYSA-N 0 2 664.439 6.111 1 0 KKAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(CC(C)(C)c1ccccc1)c2=O ZINC000167075515 562850605 /nfs/dbraw/zinc/85/06/05/562850605.db2.gz PYWFBYQCXCPQLZ-UHFFFAOYSA-N 0 2 578.694 5.824 1 0 KKAFLN COc1cc(C(F)(F)F)ccc1-c1nc(N(C)C)cc2cc(S(=O)(=O)Nc3nccs3)ccc21 ZINC000225056258 562880686 /nfs/dbraw/zinc/88/06/86/562880686.db2.gz IASLAWDFEQMHDJ-UHFFFAOYSA-N 0 2 508.547 5.253 1 0 KKAFLN Cn1ccnc1-c1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncc(F)s3)ccc21 ZINC000225118028 562880732 /nfs/dbraw/zinc/88/07/32/562880732.db2.gz YAIPLIJRZJIOBJ-UHFFFAOYSA-N 0 2 532.544 6.323 1 0 KKAFLN COc1cc(-c2cc(C)cc(Cl)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225096093 562880753 /nfs/dbraw/zinc/88/07/53/562880753.db2.gz RDSKWQBHFSAFPT-UHFFFAOYSA-N 0 2 517.010 6.130 1 0 KKAFLN Cn1cncc1-c1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncc(F)s3)ccc21 ZINC000225117763 562880757 /nfs/dbraw/zinc/88/07/57/562880757.db2.gz VNSVATQWDHZDBL-UHFFFAOYSA-N 0 2 532.544 6.323 1 0 KKAFLN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc(N6CCCC6)sc5c(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 ZINC000299823675 562882966 /nfs/dbraw/zinc/88/29/66/562882966.db2.gz VDCWBKSADLPPOZ-ZFJMXIRVSA-N 0 2 807.963 6.258 1 0 KKAFLN O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccc(-c2cn(Cc3ccccc3)nn2)cc1O)c1ccc(-c2cn(Cc3ccccc3)nn2)cc1O ZINC000299868543 562895114 /nfs/dbraw/zinc/89/51/14/562895114.db2.gz RRWPVUIMNIGLRK-UHFFFAOYSA-N 0 2 824.512 8.906 1 0 KKAFLN CCCCCCOc1cc(=O)c2c(O)c(OCCCCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653691248 562906719 /nfs/dbraw/zinc/90/67/19/562906719.db2.gz PDTFVEVNPHTRLA-HJIQQCSTSA-N 0 2 648.749 7.671 1 0 KKAFLN CCCCOc1cc(=O)c2c(O)c(OCCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653701035 562907439 /nfs/dbraw/zinc/90/74/39/562907439.db2.gz GSMSNEOZIULMAW-GRKNLSHJSA-N 0 2 592.641 6.111 1 0 KKAFLN Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 ZINC000653743757 562910279 /nfs/dbraw/zinc/91/02/79/562910279.db2.gz MIIOBHGQUATGFU-KRWDZBQOSA-N 0 2 520.558 5.278 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000653758730 562911201 /nfs/dbraw/zinc/91/12/01/562911201.db2.gz VOOZKNNXDHEWQO-UHFFFAOYSA-N 0 2 721.880 7.408 1 0 KKAFLN CCCCCOc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653785004 562912320 /nfs/dbraw/zinc/91/23/20/562912320.db2.gz SFSWFZDKBOSBEU-ABYGYWHVSA-N 0 2 550.560 5.028 1 0 KKAFLN C/C=C(\C)C(=O)O[C@@]1(C)Cc2ccccc2[C@@H](c2ccc(N)nc2)[C@]12Cc1cc3cc(C4(CCO)CCCCC4)c(=O)oc3cc1O2 ZINC000085594644 291885219 /nfs/dbraw/zinc/88/52/19/291885219.db2.gz HHUZKZAZPAXXDF-JGHBQUIBSA-N 0 2 634.773 6.685 1 0 biogenic,in-vitro KKAFLN CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)cc2)nc1 ZINC000001542083 561677019 /nfs/dbraw/zinc/67/70/19/561677019.db2.gz DTLMULCWQFHTAB-UHFFFAOYSA-N 0 2 565.721 5.520 1 0 KKAFLN Oc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br ZINC000003874544 561684244 /nfs/dbraw/zinc/68/42/44/561684244.db2.gz QEPYTQFGTBSZQY-UHFFFAOYSA-N 0 2 501.794 6.235 3 0 KKAFLN CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1 ZINC000012358275 561710428 /nfs/dbraw/zinc/71/04/28/561710428.db2.gz FNKVFLXYXZCKKE-LJAQVGFWSA-N 0 2 533.690 7.502 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc(C)cc2)cc1-c1ccccc1)C(=O)[O-] ZINC000013533184 561717771 /nfs/dbraw/zinc/71/77/71/561717771.db2.gz AJCJIEDZFDYFIJ-NDEPHWFRSA-N 0 2 528.678 5.455 1 0 KKAFLN C/C(Cn1oc(=O)[nH]c1=O)=C(/C)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 ZINC000013558136 561719131 /nfs/dbraw/zinc/71/91/31/561719131.db2.gz ILPASLFASFHBDC-CCEZHUSRSA-N 0 2 501.461 5.184 1 0 KKAFLN CC[C@H](c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761692 561728048 /nfs/dbraw/zinc/72/80/48/561728048.db2.gz YXDSUTZGWOOLTI-OAQYLSRUSA-N 0 2 502.032 6.001 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5c(C/C=C(\C)CCC=C(C)C)c(O)cc(O)c5c(=O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000014127893 561736832 /nfs/dbraw/zinc/73/68/32/561736832.db2.gz MLWNTYYGBNTWKM-KBWJKLITSA-N 0 2 616.663 6.400 1 0 KKAFLN CC(C)C[C@H](c1cccc(NS(=O)(=O)c2cccc3cccnc32)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000014943453 561741740 /nfs/dbraw/zinc/74/17/40/561741740.db2.gz NFHZJXYEEPTVBN-RUZDIDTESA-N 0 2 546.689 6.531 1 0 KKAFLN CC(=O)c1c(O)c(C)c(O)c(Cc2c3c(c(O)c4c2O[C@H](c2ccccc2)CC4=O)C=CC(C)(C)O3)c1O ZINC000014557544 561739692 /nfs/dbraw/zinc/73/96/92/561739692.db2.gz AKTBFFHJRRKAMX-NRFANRHFSA-N 0 2 516.546 5.502 1 0 KKAFLN CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 ZINC000025969577 561763270 /nfs/dbraw/zinc/76/32/70/561763270.db2.gz LXBZMMHQVHWFSB-QGOAFFKASA-N 0 2 529.515 5.965 1 0 KKAFLN CCCc1c(O)c(C(=O)c2ccccc2O)ccc1OCc1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000026272887 561777401 /nfs/dbraw/zinc/77/74/01/561777401.db2.gz XOYUIDGKEKKNEV-UCQKPKSFSA-N 0 2 505.617 6.189 1 0 KKAFLN O=C(Nc1ccc(Sc2nc3ccc(OC(F)(F)F)cc3s2)cc1)c1cc(Cl)cc(Cl)c1O ZINC000026507685 561796828 /nfs/dbraw/zinc/79/68/28/561796828.db2.gz JSCAPNOYPAUUIZ-UHFFFAOYSA-N 0 2 531.364 7.611 1 0 KKAFLN CC(C)NC(=O)Nc1cccc(CN2c3ccccc3CC[C@@H](NC(=O)Nc3ccc4scnc4c3)C2=O)c1 ZINC000026576911 561800830 /nfs/dbraw/zinc/80/08/30/561800830.db2.gz WJYXHILWLVWUQD-HSZRJFAPSA-N 0 2 542.665 5.496 1 0 KKAFLN CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1COC(C)(C)O[C@@H]1c1ccccc1 ZINC000026580318 561805781 /nfs/dbraw/zinc/80/57/81/561805781.db2.gz PJFOFCXGUIDZLW-XTTXOUHDSA-N 0 2 610.799 7.547 1 0 KKAFLN CCOC(=O)C1=C(COCCn2c(C)nc3cnccc32)NC(C)=C(C(=O)Nc2ccccn2)[C@@H]1c1ccccc1Cl ZINC000026827907 561822332 /nfs/dbraw/zinc/82/23/32/561822332.db2.gz SVNUHZJJKRGKKA-UFEOWHGLSA-N 0 2 587.080 5.762 1 0 KKAFLN CCOC(=O)[C@@H](CC(C)C)NC(=O)O[C@@]1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1 ZINC000026828164 561822397 /nfs/dbraw/zinc/82/23/97/561822397.db2.gz AGWINCPCXUTIHM-ZTUXGFDNSA-N 0 2 691.730 5.560 1 0 KKAFLN COc1cccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(SC)cn2)c1 ZINC000027079944 561834888 /nfs/dbraw/zinc/83/48/88/561834888.db2.gz YURRIZBVTADDTL-UHFFFAOYSA-N 0 2 581.720 5.220 1 0 KKAFLN CCCCc1[nH+]cc(/C=C2\C(=O)N(CCCC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000027212101 561847416 /nfs/dbraw/zinc/84/74/16/561847416.db2.gz OAJFTPHVUSXSHM-ZVHZXABRSA-N 0 2 535.670 5.343 1 0 KKAFLN C[C@H](OC[C@H](c1ccccc1)N1CC[NH+](CCOCC(=O)[O-])CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027518225 561862057 /nfs/dbraw/zinc/86/20/57/561862057.db2.gz VONJODYKTRPIQC-FDDCHVKYSA-N 0 2 548.524 5.262 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(NCc2c[nH+]cn2Cc2cccc(Cl)c2)cc1-c1ccccc1)C(=O)[O-] ZINC000027519032 561862891 /nfs/dbraw/zinc/86/28/91/561862891.db2.gz PSOVTOCTASJZBA-MHZLTWQESA-N 0 2 549.096 5.800 1 0 KKAFLN COc1cc2[nH+]c(N3CCC(Nc4ccc(C(=O)[O-])cc4)CC3)nc(Nc3ccc(C)cc3)c2cc1OC ZINC000027525314 561866010 /nfs/dbraw/zinc/86/60/10/561866010.db2.gz RUCUDMHVBUZWDS-UHFFFAOYSA-N 0 2 513.598 5.478 1 0 KKAFLN COc1ccc(OP(=O)(C[NH2+][C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCC(=O)[O-])Oc2ccc(OC)cc2)cc1 ZINC000027558742 561870095 /nfs/dbraw/zinc/87/00/95/561870095.db2.gz CZSSGPCJACDKIX-HKBQPEDESA-N 0 2 618.623 5.771 1 0 KKAFLN Cc1noc(NS(=O)(=O)c2sccc2/C=C/c2cc3c(cc2COC2CCOCC2)OCO3)c1Br ZINC000028019866 561898249 /nfs/dbraw/zinc/89/82/49/561898249.db2.gz MLYKYTSBWJXONL-NSCUHMNNSA-N 0 2 583.482 5.203 1 0 KKAFLN Nc1cc2c(cc1N1CCN(c3nc4ccccc4s3)CC1)n(-c1ccc(-c3ccccc3)cc1)cc(C(=O)O)c2=O ZINC000028459885 561924896 /nfs/dbraw/zinc/92/48/96/561924896.db2.gz XQMQYEPWBWPELP-UHFFFAOYSA-N 0 2 573.678 5.874 1 0 KKAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@@H](c2cccc(Cl)c2)C1C(=O)OCCC(c1ccccn1)c1ccccn1 ZINC000028568242 561937216 /nfs/dbraw/zinc/93/72/16/561937216.db2.gz BYUOFIBSOBKYKW-JGUPLJPRSA-N 0 2 503.986 6.055 1 0 KKAFLN CCCCc1oc2ccccc2c1[C@@H](O)c1ccc(-c2cc(Br)c(O)c(Br)c2)cc1 ZINC000028757369 561956879 /nfs/dbraw/zinc/95/68/79/561956879.db2.gz JGJRAZZIYPSROD-DEOSSOPVSA-N 0 2 530.256 7.755 1 0 KKAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)c(=O)c(-c1ccccc1)c2O ZINC000028761744 561958202 /nfs/dbraw/zinc/95/82/02/561958202.db2.gz HTQGMMBDBJRNRP-UHFFFAOYSA-N 0 2 505.603 5.893 1 0 KKAFLN O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3[nH]cc(CCCCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028977864 561987461 /nfs/dbraw/zinc/98/74/61/561987461.db2.gz ZHOJVBCBTIUSRX-WUFINQPMSA-N 0 2 660.740 5.987 1 0 KKAFLN CC(C)(C)C(=O)CN1c2ccccc2N(C2CCCCC2)C(=O)N(CC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)C1=O ZINC000029064408 561996273 /nfs/dbraw/zinc/99/62/73/561996273.db2.gz AIQFACLFKVFQQI-UHFFFAOYSA-N 0 2 574.638 5.197 1 0 KKAFLN CCCOc1ccccc1N1CC[NH+](CCCOc2cc(C(=O)c3cn(CCCC(=O)[O-])c4ccccc34)ccc2OCc2ccc(C)cc2)CC1 ZINC000029341791 562015356 /nfs/dbraw/zinc/01/53/56/562015356.db2.gz GQRVTXAKOXTRMC-UHFFFAOYSA-N 0 2 703.880 8.004 1 0 KKAFLN Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)[O-])c2[nH+]ccn2C)cc1 ZINC000034603391 562039118 /nfs/dbraw/zinc/03/91/18/562039118.db2.gz YQUGGIHTWWLTGE-FQEVSTJZSA-N 0 2 501.530 6.056 1 0 KKAFLN O=C(OCc1ccccc1)[C@H](C(=O)c1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1 ZINC000036143603 562048100 /nfs/dbraw/zinc/04/81/00/562048100.db2.gz FTQVBGJEUGWYCN-AENQDCCOSA-N 0 2 586.644 5.468 1 0 KKAFLN O=C(OCc1ccccc1)C(=C(O)c1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1 ZINC000036143603 562048102 /nfs/dbraw/zinc/04/81/02/562048102.db2.gz FTQVBGJEUGWYCN-AENQDCCOSA-N 0 2 586.644 5.468 1 0 KKAFLN C[C@@H]1COc2c(NCc3ccc(NC(=O)Nc4ccccc4)cc3)c(F)cc3c(=O)c(C(=O)O)cn1c32 ZINC000040393231 562073938 /nfs/dbraw/zinc/07/39/38/562073938.db2.gz PSSLCVRCOSBDAA-OAHLLOKOSA-N 0 2 502.502 5.048 1 0 KKAFLN CCCCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1C(F)(F)F)O2 ZINC000043524569 562649104 /nfs/dbraw/zinc/64/91/04/562649104.db2.gz GEQQWJZHQBMTGF-FIPFOOKPSA-N 0 2 565.654 6.866 1 0 KKAFLN COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4O)c3o2)cc1 ZINC000044018332 562651470 /nfs/dbraw/zinc/65/14/70/562651470.db2.gz SQGLUEWZRKIEGS-UHFFFAOYSA-N 0 2 566.518 5.740 1 0 biogenic,in-vitro KKAFLN O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1Cl ZINC000044406578 562656919 /nfs/dbraw/zinc/65/69/19/562656919.db2.gz FEHAPSSBKNKXHJ-ACAGNQJTSA-N 0 2 551.412 5.933 1 0 KKAFLN Cn1c2cc([S@@](=O)CCCn3cccc3)c(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)NC1=O ZINC000044430299 562657437 /nfs/dbraw/zinc/65/74/37/562657437.db2.gz FMCCVTFUOPGACL-DIPNUNPCSA-N 0 2 532.021 5.241 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1OCC=C(C)C ZINC000049694817 562669828 /nfs/dbraw/zinc/66/98/28/562669828.db2.gz IFEIUFUMDATZMQ-KAODMTDESA-N 0 2 616.663 6.443 1 0 KKAFLN COc1cc(C(=O)Nc2nsnc2NCc2ccc(-c3cc(Cl)cc(F)c3-c3noc(C)n3)cc2F)on1 ZINC000049762203 562676404 /nfs/dbraw/zinc/67/64/04/562676404.db2.gz YYIWJURABACIKM-UHFFFAOYSA-N 0 2 559.942 5.356 1 0 KKAFLN NC(=O)[C@H]1CCC[N@@H+]1CCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)[O-])cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1 ZINC000049841155 562688080 /nfs/dbraw/zinc/68/80/80/562688080.db2.gz QEWQILBTWBFEMN-PSXMRANNSA-N 0 2 729.299 5.664 1 0 KKAFLN NC(=O)[C@H]1CCC[N@H+]1CCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)[O-])cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1 ZINC000049841155 562688081 /nfs/dbraw/zinc/68/80/81/562688081.db2.gz QEWQILBTWBFEMN-PSXMRANNSA-N 0 2 729.299 5.664 1 0 KKAFLN Cc1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c4ccccc34)c2[nH]c1=O ZINC000058583664 562700152 /nfs/dbraw/zinc/70/01/52/562700152.db2.gz MGXQYMXBHLZJIT-UHFFFAOYSA-N 0 2 559.630 7.112 1 0 KKAFLN O=C(CCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1)NCCCc1ccc2c(n1)NCCC2 ZINC000058599012 562700798 /nfs/dbraw/zinc/70/07/98/562700798.db2.gz KTXGTJZRXZNZNO-UHFFFAOYSA-N 0 2 584.551 7.434 1 0 KKAFLN C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@@H](CCCC1=CC(=O)N(CCc2c[nH+]c[nH]2)C1=O)COS(=O)(=O)[O-] ZINC000059151571 562701775 /nfs/dbraw/zinc/70/17/75/562701775.db2.gz KYSKWYJBCHWKSD-QTHPMFNASA-N 0 2 575.772 5.432 1 0 KKAFLN C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@@H](CCCC1=CC(=O)N(CCc2c[nH]c[nH+]2)C1=O)COS(=O)(=O)[O-] ZINC000059151571 562701776 /nfs/dbraw/zinc/70/17/76/562701776.db2.gz KYSKWYJBCHWKSD-QTHPMFNASA-N 0 2 575.772 5.432 1 0 KKAFLN CN(C)c1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(/C=C/C(=O)[O-])cc4)cc3n2C)c[nH+]1 ZINC000071340333 562719735 /nfs/dbraw/zinc/71/97/35/562719735.db2.gz LDVSKMUOHIOFJW-DEDYPNTBSA-N 0 2 607.755 6.599 1 0 KKAFLN CCCC[C@H]1Oc2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2N(C)C1=O ZINC000072101662 562720280 /nfs/dbraw/zinc/72/02/80/562720280.db2.gz LUSCKCSHZMDXQF-WMBPSLEXSA-N 0 2 546.451 5.451 1 0 KKAFLN C[C@@](Cc1nc2ccccc2s1)(C(=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1)c1ccccc1 ZINC000072105928 562720845 /nfs/dbraw/zinc/72/08/45/562720845.db2.gz YEXBEMGSRCFPBW-QNGWXLTQSA-N 0 2 673.795 5.385 1 0 KKAFLN CC(C)=C[C@@H]1C[C@](C)(C=Cc2cc(-c3coc4cc(O)cc(=O)c-4c3O)ccc2O)Oc2ccc(-c3coc4cc(O)cc(=O)c-4c3O)cc21 ZINC000072111338 562721900 /nfs/dbraw/zinc/72/19/00/562721900.db2.gz OPQNVODKGMOOPC-ZJVGCZFCSA-N 0 2 672.686 8.066 1 0 in-vitro KKAFLN CCOc1cc(C(=O)[O-])cc(NC(=O)c2nc3c(s2)C[N@@H+](C(C)C)CC3)c1CCC(=O)Nc1ccc(Cl)cc1 ZINC000073167575 562734640 /nfs/dbraw/zinc/73/46/40/562734640.db2.gz KQWYARIIKHWIKH-UHFFFAOYSA-N 0 2 571.099 5.484 1 0 KKAFLN CCOc1cc(C(=O)[O-])cc(NC(=O)c2nc3c(s2)C[N@H+](C(C)C)CC3)c1CCC(=O)Nc1ccc(Cl)cc1 ZINC000073167575 562734641 /nfs/dbraw/zinc/73/46/41/562734641.db2.gz KQWYARIIKHWIKH-UHFFFAOYSA-N 0 2 571.099 5.484 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCc3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000073198801 562735868 /nfs/dbraw/zinc/73/58/68/562735868.db2.gz WQKSTZXYHFYAKY-UHFFFAOYSA-N 0 2 517.629 6.641 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OC(=O)OC(C)(C)C)CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000073313679 562737977 /nfs/dbraw/zinc/73/79/77/562737977.db2.gz SFMMSTLAKPKEMZ-ZTOMLWHTSA-N 0 2 541.666 5.983 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3cccc(F)c3)ccc2c1 ZINC000073387119 562738517 /nfs/dbraw/zinc/73/85/17/562738517.db2.gz JDXALSHLHLISCC-HKBQPEDESA-N 0 2 587.673 6.830 1 0 KKAFLN O=C(CC(=O)Nc1cc(Br)c(O)c(Br)c1)Nc1cc(Br)c(O)c(Br)c1 ZINC000084415186 562743043 /nfs/dbraw/zinc/74/30/43/562743043.db2.gz ICKLCRKDAVUPDV-UHFFFAOYSA-N 0 2 601.871 5.115 1 0 KKAFLN CC(C)(C)c1ccc2c(c1)S(=O)(=O)Nc1ccccc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1OCCOCCOCCO2 ZINC000082190846 562742635 /nfs/dbraw/zinc/74/26/35/562742635.db2.gz MTEQHNZGDKUJAH-UHFFFAOYSA-N 0 2 646.828 5.688 1 0 KKAFLN O=C([O-])[C@H](Cc1ccc(OCCCCNc2cccc[nH+]2)cc1)NC(=O)c1c(Cl)cccc1Cl ZINC000084654087 562747187 /nfs/dbraw/zinc/74/71/87/562747187.db2.gz HKOMVWLUPCUKGC-NRFANRHFSA-N 0 2 502.398 5.085 1 0 KKAFLN CCCCc1[nH+]c2ccc(Br)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000084690206 562749506 /nfs/dbraw/zinc/74/95/06/562749506.db2.gz PDVOEHGCFMJVQS-UHFFFAOYSA-N 0 2 593.547 7.262 1 0 KKAFLN Cc1cccc(-c2sc3c(-c4ccc5c(c4)OCO5)c(COc4cccc5ccccc54)c(C[NH+]4CCOCC4)c(=O)n3c2C(=O)[O-])c1 ZINC000084712850 562750830 /nfs/dbraw/zinc/75/08/30/562750830.db2.gz HXUSVTMIDOKLGK-UHFFFAOYSA-N 0 2 660.748 6.995 1 0 KKAFLN COc1ccc(NC(=O)COc2cc(=O)c3c(O)c(O)c(-c4ccc5c(c4)O[C@@H](c4ccc(OCC(=O)Nc6ccc(OC)cc6)c(OC)c4)[C@@H](CO)O5)oc-3c2)cc1 ZINC000095536773 562754127 /nfs/dbraw/zinc/75/41/27/562754127.db2.gz KISBLJIONNDZHV-WGYIJZORSA-N 0 2 806.777 5.805 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6)cc(=O)c-5c(O)c4O)ccc3O[C@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000095536765 562754151 /nfs/dbraw/zinc/75/41/51/562754151.db2.gz VVMJPLHVXLEJDP-OMGNGIFRSA-N 0 2 815.615 7.095 1 0 KKAFLN O=C([O-])[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1csc(-c2cccnc2)n1 ZINC000095538422 562754764 /nfs/dbraw/zinc/75/47/64/562754764.db2.gz PQDHWWSNOKXYME-UWXQCODUSA-N 0 2 789.918 5.511 1 0 KKAFLN COc1ccc(/C=C2\N=C(c3ccccc3)N([C@H]3Nc4cc5c(cc4S3)N[C@@H](N3C(=O)/C(=C/c4ccc(OC)cc4)N=C3c3ccccc3)S5)C2=O)cc1 ZINC000095549374 562759882 /nfs/dbraw/zinc/75/98/82/562759882.db2.gz HTXWIGVRWSJKBO-IIMFQUCHSA-N 0 2 748.890 7.966 1 0 KKAFLN C[C@H](CCCN1C=NN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)C1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C ZINC000095552969 562760814 /nfs/dbraw/zinc/76/08/14/562760814.db2.gz SAARQIBDVKDNAR-MFPHAILLSA-N 0 2 652.875 6.399 1 0 KKAFLN CCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000095552904 562760822 /nfs/dbraw/zinc/76/08/22/562760822.db2.gz JTXHJYXIZGKXSO-KCHLEUMXSA-N 0 2 615.708 6.510 1 0 KKAFLN Cc1oc(-c2cccc(Br)c2)nc1C[N@H+](Cc1ccco1)Cc1ccc(OC(C)(C)C(=O)[O-])cc1 ZINC000095562401 562763685 /nfs/dbraw/zinc/76/36/85/562763685.db2.gz LGXBDZFILXMOHD-UHFFFAOYSA-N 0 2 539.426 6.450 1 0 KKAFLN Cc1oc(-c2cccc(Br)c2)nc1C[N@@H+](Cc1ccco1)Cc1ccc(OC(C)(C)C(=O)[O-])cc1 ZINC000095562401 562763686 /nfs/dbraw/zinc/76/36/86/562763686.db2.gz LGXBDZFILXMOHD-UHFFFAOYSA-N 0 2 539.426 6.450 1 0 KKAFLN CC1=C(C(=O)N2CCCCCC2)C[C@@H](CC(=O)NCCCCc2ccccc2)C(=O)N1Cc1ccccc1 ZINC000095570448 562768234 /nfs/dbraw/zinc/76/82/34/562768234.db2.gz QOKQDQYENGIHNB-NDEPHWFRSA-N 0 2 515.698 5.241 3 0 KKAFLN C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O ZINC000095570712 562768456 /nfs/dbraw/zinc/76/84/56/562768456.db2.gz SUXOZCRIFFHZCQ-LJKQEARRSA-N 0 2 669.122 5.544 1 0 KKAFLN Cn1nccc1-c1cc(OC(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F ZINC000095580698 562771952 /nfs/dbraw/zinc/77/19/52/562771952.db2.gz CKYIZAOLSPVFJO-UHFFFAOYSA-N 0 2 514.482 5.174 1 0 KKAFLN Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1F ZINC000095580785 562771956 /nfs/dbraw/zinc/77/19/56/562771956.db2.gz XRRLVUUVYLHKFQ-UHFFFAOYSA-N 0 2 518.354 5.294 1 0 KKAFLN Nc1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)n1 ZINC000095582274 562772466 /nfs/dbraw/zinc/77/24/66/562772466.db2.gz UIJBJUIVTUATTM-UHFFFAOYSA-N 0 2 512.375 5.221 1 0 KKAFLN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2Cl)cc1 ZINC000095583409 562772894 /nfs/dbraw/zinc/77/28/94/562772894.db2.gz NZHIBENTKILBAZ-UHFFFAOYSA-N 0 2 529.953 5.687 1 0 KKAFLN Nc1cc[nH+]c(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)[N-]c3ncns3)cc2Cl)c1 ZINC000095583708 562772998 /nfs/dbraw/zinc/77/29/98/562772998.db2.gz FVXZYFSAUPTDGT-UHFFFAOYSA-N 0 2 512.375 5.221 1 0 KKAFLN COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000095583701 562773019 /nfs/dbraw/zinc/77/30/19/562773019.db2.gz LSOCORHURLDSNY-JOCHJYFZSA-N 0 2 542.535 5.669 1 0 KKAFLN Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2F)cc1 ZINC000095585179 562773546 /nfs/dbraw/zinc/77/35/46/562773546.db2.gz ITVNIXARCSDYDX-UHFFFAOYSA-N 0 2 516.473 5.434 1 0 KKAFLN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)O3)cc1 ZINC000095603010 562780315 /nfs/dbraw/zinc/78/03/15/562780315.db2.gz GKJKATRECIJKRW-JPWDMULGSA-N 0 2 665.853 5.364 1 0 KKAFLN COc1c(Cl)c(Cl)c(Oc2c(Cl)c(OC)c(Cl)c(Cl)c2Oc2c(O)c(Cl)c(Cl)c(OC)c2Cl)c(Cl)c1Cl ZINC000095615622 562787428 /nfs/dbraw/zinc/78/74/28/562787428.db2.gz LHRIQEBWOGFVNM-UHFFFAOYSA-N 0 2 712.835 11.537 1 0 KKAFLN COc1ccccc1C(=O)Cn1c(=O)c2cc(C3CC3)sc2n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c1=O ZINC000096169963 562790932 /nfs/dbraw/zinc/79/09/32/562790932.db2.gz PSILYVZZSQVCIK-UHFFFAOYSA-N 0 2 606.660 5.465 1 0 KKAFLN COc1ccccc1C(=O)Cn1c(=O)c2cc(CC(F)(F)F)sc2n(Cc2c(F)cc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c1=O ZINC000096169970 562790944 /nfs/dbraw/zinc/79/09/44/562790944.db2.gz XVWCFIFSPQTCDI-UHFFFAOYSA-N 0 2 684.599 5.970 1 0 KKAFLN COc1ccc(C(=O)Cn2c(=O)c3cc(C4CC4)sc3n(Cc3c(F)cc(-c4ccccc4-c4nc(=O)o[nH]4)cc3F)c2=O)cc1 ZINC000096169975 562790975 /nfs/dbraw/zinc/79/09/75/562790975.db2.gz SSQWGDMKFPXMNW-UHFFFAOYSA-N 0 2 642.640 5.743 1 0 KKAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1OC)c(=O)n(CC(=O)c1ccc(OC)cc1)c2=O ZINC000096169993 562790985 /nfs/dbraw/zinc/79/09/85/562790985.db2.gz PMVBVHOZGKKRET-UHFFFAOYSA-N 0 2 624.675 5.158 1 0 KKAFLN CC(=O)N[C@]1(c2ccc(Cl)cc2)CCN(C(=O)[C@H](NC(=O)c2ccc(Cl)cc2)C(C)C)CC1(C)C ZINC000096272239 562794027 /nfs/dbraw/zinc/79/40/27/562794027.db2.gz CNSUJCFAXKWWJD-KCWPFWIISA-N 0 2 518.485 5.038 1 0 KKAFLN CCN(CC)C(=O)[C@H](c1ccccc1)C1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1 ZINC000096272898 562794327 /nfs/dbraw/zinc/79/43/27/562794327.db2.gz HNEQZMGSDQWZIS-HHHXNRCGSA-N 0 2 506.622 5.551 1 0 KKAFLN CC(C)(CNS(=O)(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1 ZINC000096283835 562795019 /nfs/dbraw/zinc/79/50/19/562795019.db2.gz AWBMTFDCCHSMQU-DEOSSOPVSA-N 0 2 519.564 5.804 1 0 KKAFLN C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@H](CCCC1=CCN(CCc2c[nH+]c[nH]2)C1=O)COS(=O)(=O)[O-] ZINC000096888405 562796698 /nfs/dbraw/zinc/79/66/98/562796698.db2.gz IAJOBCOCHZRJMA-PBXPFDNHSA-N 0 2 561.789 5.906 1 0 KKAFLN C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@H](CCCC1=CCN(CCc2c[nH]c[nH+]2)C1=O)COS(=O)(=O)[O-] ZINC000096888405 562796699 /nfs/dbraw/zinc/79/66/99/562796699.db2.gz IAJOBCOCHZRJMA-PBXPFDNHSA-N 0 2 561.789 5.906 1 0 KKAFLN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(cc(C)c2O1)OC[N@@H+](CCCCCC(=O)[O-])C3 ZINC000096906227 562798726 /nfs/dbraw/zinc/79/87/26/562798726.db2.gz JCPQXTDGHSARII-MQHHWTAESA-N 0 2 551.812 9.075 1 0 KKAFLN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(cc(C)c2O1)OC[N@H+](CCCCCC(=O)[O-])C3 ZINC000096906227 562798727 /nfs/dbraw/zinc/79/87/27/562798727.db2.gz JCPQXTDGHSARII-MQHHWTAESA-N 0 2 551.812 9.075 1 0 KKAFLN CCCc1cc(Oc2ccc(F)c(C)c2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1 ZINC000098082786 562805317 /nfs/dbraw/zinc/80/53/17/562805317.db2.gz ONQVKTJEVCDNKH-AREMUKBSSA-N 0 2 509.599 6.751 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccc(Cl)cc3)c1)C1CC1)CCCCCC2 ZINC000100763717 562807673 /nfs/dbraw/zinc/80/76/73/562807673.db2.gz XHHYDBYLJJOWLO-DEOSSOPVSA-N 0 2 514.043 6.001 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cccc(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000100764414 562807746 /nfs/dbraw/zinc/80/77/46/562807746.db2.gz FEGPWHLGQBDXBX-XMMPIXPASA-N 0 2 514.043 6.001 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c1)C1CC1)CCCCCC2 ZINC000101174258 562809640 /nfs/dbraw/zinc/80/96/40/562809640.db2.gz XYRNKEFATYPVTG-DEOSSOPVSA-N 0 2 548.488 6.654 1 0 KKAFLN Cn1c(=O)c([C@@H](c2[nH]c3ccccc3c2CCOC(=O)C2CCCCC2)c2ccc(OC(F)(F)F)cc2)c(O)c2ccccc21 ZINC000101430888 562810646 /nfs/dbraw/zinc/81/06/46/562810646.db2.gz PYQIYKGYZCSOKU-LJAQVGFWSA-N 0 2 618.652 7.470 1 0 KKAFLN Cn1c(=O)c([C@@H](c2[nH]c3ccccc3c2CCNC(=O)c2ccccc2)c2ccc(C(F)(F)F)cc2)c(O)c2ccccc21 ZINC000101428840 562810672 /nfs/dbraw/zinc/81/06/72/562810672.db2.gz YFKUHGYJKLTZEL-LJAQVGFWSA-N 0 2 595.621 6.897 1 0 KKAFLN Cn1c(=O)c([C@H](c2[nH]c3ccccc3c2CCOC(=O)Cc2ccccc2)c2ccc(OC(F)(F)F)cc2)c(O)c2ccccc21 ZINC000101442141 562810720 /nfs/dbraw/zinc/81/07/20/562810720.db2.gz HNKMYVBEYXYQPQ-WJOKGBTCSA-N 0 2 626.631 7.133 1 0 KKAFLN Cn1c(=O)c([C@@H](c2[nH]c3ccccc3c2CCNC(=O)c2ccccc2)c2ccc(OC(F)(F)F)cc2)c(O)c2ccccc21 ZINC000101503187 562811059 /nfs/dbraw/zinc/81/10/59/562811059.db2.gz MQRNQDUYXZPWAN-LJAQVGFWSA-N 0 2 611.620 6.777 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)c1)C1CC1)CCCCCC2 ZINC000102226228 562812952 /nfs/dbraw/zinc/81/29/52/562812952.db2.gz NNNRJAWTWJSDSJ-XMMPIXPASA-N 0 2 548.488 6.654 1 0 KKAFLN COc1ccc(Cc2c(-c3ccc(C)cc3)n[nH]c(=O)c2-c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)cc1 ZINC000102915789 562813494 /nfs/dbraw/zinc/81/34/94/562813494.db2.gz DGPNAGOQMBQMMR-PMERELPUSA-N 0 2 540.623 5.879 1 0 KKAFLN CC(=O)O[C@H]1C[C@]2(CO)[C@@H]3CC[C@]4(C)[C@@H](C)C(=O)CC(=O)[C@@H]4[C@]3(C)CC[C@@]2(C)[C@H]2CC(C)(C)CC[C@@]21C ZINC000103162291 562814617 /nfs/dbraw/zinc/81/46/17/562814617.db2.gz LGNUPYROIAIKBW-PZJJUSSYSA-N 0 2 514.747 6.150 1 0 KKAFLN CCCOC(=O)C(=Cc1ccc(O)cc1)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103169271 562814702 /nfs/dbraw/zinc/81/47/02/562814702.db2.gz VIIJSIWRNSOCOO-NPWCAHBGSA-N 0 2 503.576 5.572 1 0 KKAFLN CCOC(=O)C(=Cc1cccc(OC)c1OC)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103170561 562814795 /nfs/dbraw/zinc/81/47/95/562814795.db2.gz YFCRBJZXZJOALR-LBKCIFGTSA-N 0 2 533.602 5.494 1 0 KKAFLN CCOC(=O)C(=Cc1ccc(OC)cc1OC)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103215284 562817016 /nfs/dbraw/zinc/81/70/16/562817016.db2.gz LAUGQICWJQFAAM-MKWGYRPRSA-N 0 2 533.602 5.494 1 0 KKAFLN CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2cc(Br)c(O)c(Br)c2)CC1 ZINC000118199410 562830198 /nfs/dbraw/zinc/83/01/98/562830198.db2.gz AQBFGOLGGWXZLK-UHFFFAOYSA-N 0 2 565.228 5.426 1 0 KKAFLN CCn1c(CCCc2ccc(-c3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O ZINC000147573404 562839444 /nfs/dbraw/zinc/83/94/44/562839444.db2.gz WBTMYBFIWRXGJB-UHFFFAOYSA-N 0 2 610.784 5.844 1 0 KKAFLN CC[C@]1(C)C[C@@H](NC(=O)NC(=O)c2ccc(OC)cc2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1OC(=O)NC(=O)c1ccc(OC)cc1 ZINC000150575210 562845271 /nfs/dbraw/zinc/84/52/71/562845271.db2.gz PLHSBVVWEPSOFL-HENVTSJASA-N 0 2 675.823 6.305 1 0 KKAFLN CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCC(C(=O)[O-])CC2)[nH+]cc1Cl ZINC000164449476 562849642 /nfs/dbraw/zinc/84/96/42/562849642.db2.gz HNMKNLHAXGACIV-FTJBHMTQSA-N 0 2 738.137 6.723 1 0 KKAFLN O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2cc(N3CCN([C@H](c4ccco4)c4nnnn4C4CCCCC4)CC3)c(F)cc2c1=O ZINC000169308629 562854175 /nfs/dbraw/zinc/85/41/75/562854175.db2.gz GAIJGFGAVFBMCH-SSEXGKCCSA-N 0 2 679.675 5.902 1 0 KKAFLN Cc1ccc(Oc2ccc(NC(=O)c3cc(I)cc(I)c3O)cc2)cc1 ZINC000169328430 562858361 /nfs/dbraw/zinc/85/83/61/562858361.db2.gz UMTPZGIAWDSYGR-UHFFFAOYSA-N 0 2 571.152 5.954 1 0 KKAFLN CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc4[nH]cnc4c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2)cc1 ZINC000169341167 562860763 /nfs/dbraw/zinc/86/07/63/562860763.db2.gz HUKRGZNMSWOUTC-UHFFFAOYSA-N 0 2 575.673 5.786 1 0 KKAFLN CNc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12 ZINC000205524832 562875546 /nfs/dbraw/zinc/87/55/46/562875546.db2.gz TZPJMFCRZHDJLH-UHFFFAOYSA-N 0 2 549.968 5.913 1 0 KKAFLN Cc1c(C)n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12 ZINC000206004548 562876155 /nfs/dbraw/zinc/87/61/55/562876155.db2.gz RLURNYDKCPCKIH-DEOSSOPVSA-N 0 2 584.720 7.931 1 0 KKAFLN COc1cc(-c2cc(F)cc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3cc(C)ncn3)ccc21 ZINC000215514621 562877415 /nfs/dbraw/zinc/87/74/15/562877415.db2.gz YFOIZINSBOTVOO-UHFFFAOYSA-N 0 2 518.545 5.755 1 0 KKAFLN COc1cc(Oc2ccc(F)cc2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000215518972 562877419 /nfs/dbraw/zinc/87/74/19/562877419.db2.gz DLRPAOZFOHLTEW-UHFFFAOYSA-N 0 2 502.527 5.433 1 0 KKAFLN O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CN(CC(F)(F)F)CC[C@H]2c2ccc(Cl)cc2)cc1F ZINC000220810532 562878642 /nfs/dbraw/zinc/87/86/42/562878642.db2.gz OWHQKZMRBOBBBR-HOCLYGCPSA-N 0 2 583.004 5.317 1 0 KKAFLN COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)CCNC(=O)[C@H](c2nc3ccc(-c4ccccc4)cc3s2)S(C)(=O)=O)cc1 ZINC000222118057 562879697 /nfs/dbraw/zinc/87/96/97/562879697.db2.gz LSZOHVWEPVRROO-JGCGQSQUSA-N 0 2 693.869 5.215 1 0 KKAFLN COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)CCNC(=O)C(c2nc3ccc(-c4ccccc4)cc3s2)S(C)(=O)=O)cc1 ZINC000222118057 562879698 /nfs/dbraw/zinc/87/96/98/562879698.db2.gz LSZOHVWEPVRROO-JGCGQSQUSA-N 0 2 693.869 5.215 1 0 KKAFLN COc1cc(-c2ccc(F)c(C)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225087440 562880696 /nfs/dbraw/zinc/88/06/96/562880696.db2.gz KBNACCSNBNOEOR-UHFFFAOYSA-N 0 2 500.555 5.616 1 0 KKAFLN O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccc(O)cc1O)c1ccc(O)cc1O ZINC000224940164 562880700 /nfs/dbraw/zinc/88/07/00/562880700.db2.gz GJVYKJZHPIQLTD-UHFFFAOYSA-N 0 2 542.158 5.703 1 0 KKAFLN COc1cc(-c2ccc(F)cc2F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225115308 562880726 /nfs/dbraw/zinc/88/07/26/562880726.db2.gz JBBLGLCAVJZSDM-UHFFFAOYSA-N 0 2 504.518 5.446 1 0 KKAFLN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(-[n+]5ccccc5)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 ZINC000299841367 562888843 /nfs/dbraw/zinc/88/88/43/562888843.db2.gz ZLHIFQOJNDSGIX-YRIRPVHASA-O 0 2 775.872 5.031 1 0 KKAFLN O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1O)c1c(O)cccc1F ZINC000299856404 562891947 /nfs/dbraw/zinc/89/19/47/562891947.db2.gz BTQJZYKUYSWSLZ-UHFFFAOYSA-N 0 2 528.150 6.431 1 0 KKAFLN CC[N@@H+](CCCOc1cccc(-c2cc(O)c3c(=O)c(OC)c(OC)cc-3o2)c1)Cc1ccccc1OC ZINC000473117621 562899232 /nfs/dbraw/zinc/89/92/32/562899232.db2.gz ZTXCLPTZXVJBFR-UHFFFAOYSA-N 0 2 519.594 5.482 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)Nc3ccccc3OC)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000653753050 562910794 /nfs/dbraw/zinc/91/07/94/562910794.db2.gz PTWFHEZPRLYXKX-UHFFFAOYSA-N 0 2 663.800 7.679 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCc3cccc(OC)c3)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000653754297 562910822 /nfs/dbraw/zinc/91/08/22/562910822.db2.gz BXLBQHJYUPJUAV-UHFFFAOYSA-N 0 2 677.827 7.357 1 0 KKAFLN CCCCCOc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O2 ZINC000653887471 562917013 /nfs/dbraw/zinc/91/70/13/562917013.db2.gz AWIJZJKQVBMQJN-LEAFIULHSA-N 0 2 550.560 5.028 1 0 KKAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(-c2cc(Br)c(O)c(Br)c2)cc1 ZINC000002008069 561680544 /nfs/dbraw/zinc/68/05/44/561680544.db2.gz UGCIHMSPBNTSDQ-UHFFFAOYSA-N 0 2 553.172 8.233 1 0 KKAFLN O=C1/C(=C\c2cccc(Oc3ccccc3)c2)S[C@H](c2ccccc2)N1c1cc(Cl)ccc1Cl ZINC000005939577 561700356 /nfs/dbraw/zinc/70/03/56/561700356.db2.gz MYOYYSQXFBLIPQ-XQNWCSQWSA-N 0 2 504.438 8.605 1 0 KKAFLN COc1ccc(NC(C)=O)cc1N1C(=O)/C(=C\c2cccc(Oc3ccccc3)c2)S[C@H]1c1ccccc1 ZINC000005939573 561700408 /nfs/dbraw/zinc/70/04/08/561700408.db2.gz CWXIYGNBKMHHRD-OGMUYLFESA-N 0 2 522.626 7.266 1 0 KKAFLN CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1 ZINC000012358493 561710540 /nfs/dbraw/zinc/71/05/40/561710540.db2.gz BYFIJPNXLIWWPM-AREMUKBSSA-N 0 2 507.608 6.312 1 0 KKAFLN CCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1 ZINC000012358498 561710570 /nfs/dbraw/zinc/71/05/70/561710570.db2.gz RHXBMPROSWDTQC-AREMUKBSSA-N 0 2 526.054 7.265 1 0 KKAFLN CCCc1cc(Oc2ccc(F)c(C)c2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1 ZINC000012358499 561710581 /nfs/dbraw/zinc/71/05/81/561710581.db2.gz TVEAXARFLUXLEB-AREMUKBSSA-N 0 2 509.599 6.751 1 0 KKAFLN O=C1OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2cccc3cccc1c32 ZINC000013477125 561714806 /nfs/dbraw/zinc/71/48/06/561714806.db2.gz WXPVCIIURUJQKM-UHFFFAOYSA-N 0 2 506.168 7.327 1 0 KKAFLN CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1 ZINC000013537369 561717990 /nfs/dbraw/zinc/71/79/90/561717990.db2.gz QZUYYCLWMJYSQX-GDLZYMKVSA-N 0 2 533.690 7.502 1 0 KKAFLN C/C(Cn1oc(=O)[nH]c1=O)=C(\C)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 ZINC000013558137 561719237 /nfs/dbraw/zinc/71/92/37/561719237.db2.gz ILPASLFASFHBDC-PFONDFGASA-N 0 2 501.461 5.184 1 0 KKAFLN CCCc1c(OCCCOc2ccc3c(c2CCC)O[C@@H](C(=O)[O-])CC3)ccc(-c2c[nH]c[nH+]2)c1OC ZINC000013740549 561726033 /nfs/dbraw/zinc/72/60/33/561726033.db2.gz CZEHYXIKXRRVEW-AREMUKBSSA-N 0 2 508.615 5.616 1 0 KKAFLN CCCc1[nH+]c(CN2CCN(c3ccccc3Cl)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026375699 561781736 /nfs/dbraw/zinc/78/17/36/561781736.db2.gz LAUYLCNTECMFDS-UHFFFAOYSA-N 0 2 597.123 5.405 1 0 KKAFLN Cc1nc2sccn2c(=O)c1CCN1CC[NH+]([C@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026668694 561811794 /nfs/dbraw/zinc/81/17/94/561811794.db2.gz BZFNKUVKRNSKNV-AHWVRZQESA-N 0 2 523.077 5.294 1 0 KKAFLN CCOC(=O)[C@H](CC(C)C)NC(=O)O[C@@]1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1 ZINC000026828169 561822376 /nfs/dbraw/zinc/82/23/76/561822376.db2.gz AGWINCPCXUTIHM-WZPDBAAASA-N 0 2 691.730 5.560 1 0 KKAFLN CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1cc(Br)c(Br)s1 ZINC000026828316 561822395 /nfs/dbraw/zinc/82/23/95/561822395.db2.gz HHWCTCWUXQCOHR-RIOIIYTLSA-N 0 2 719.340 6.335 1 0 KKAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(Br)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1 ZINC000027073463 561833801 /nfs/dbraw/zinc/83/38/01/561833801.db2.gz RDDZFWZPPNRMEF-UHFFFAOYSA-N 0 2 621.311 5.026 1 0 KKAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2SCCOc2ncccn2)c1 ZINC000027073570 561833826 /nfs/dbraw/zinc/83/38/26/561833826.db2.gz QGRASIBHNIRVJH-UHFFFAOYSA-N 0 2 567.693 5.337 1 0 KKAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Cl)cn2)c1 ZINC000027078636 561834634 /nfs/dbraw/zinc/83/46/34/561834634.db2.gz POKACOFNIMWICU-UHFFFAOYSA-N 0 2 586.070 5.277 1 0 KKAFLN O=C([O-])CCCC(=O)N1CC[NH+]([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 ZINC000027518313 561862197 /nfs/dbraw/zinc/86/21/97/561862197.db2.gz KOTIEALZHCIAGL-JOCHJYFZSA-N 0 2 546.508 5.381 1 0 KKAFLN O=C([O-])CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)(O[C@@H]1CCc2ccccc21)O[C@@H]1CCc2ccccc21 ZINC000027556398 561869607 /nfs/dbraw/zinc/86/96/07/561869607.db2.gz MBDRMJLGUMNUDT-BMPTZRATSA-N 0 2 638.701 7.004 1 0 KKAFLN COc1cccc(OP(=O)(C[NH2+][C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCC(=O)[O-])Oc2cccc(OC)c2)c1 ZINC000027556247 561869657 /nfs/dbraw/zinc/86/96/57/561869657.db2.gz OLYNYZIEGHUIJI-HKBQPEDESA-N 0 2 618.623 5.771 1 0 KKAFLN CCCc1ccc(OP(=O)(C[NH2+][C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCC(=O)[O-])Oc2ccc(CCC)cc2)cc1 ZINC000027559659 561870339 /nfs/dbraw/zinc/87/03/39/561870339.db2.gz RMTSQBXDRRSABG-DHUJRADRSA-N 0 2 642.733 7.659 1 0 KKAFLN CC(C)(c1nc(-c2ccccc2)c(C(=O)OCC2CC2)s1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl ZINC000028102045 561901804 /nfs/dbraw/zinc/90/18/04/561901804.db2.gz JHYPOWLDIXCXSH-UHFFFAOYSA-N 0 2 557.459 5.244 1 0 KKAFLN CN(C)C(=O)Cn1c2cc(C(=O)[O-])ccc2c(C2CCCCC2)c1-c1cccc(C[N@@H+]2CCCC(F)(F)C2)c1 ZINC000028469400 561926782 /nfs/dbraw/zinc/92/67/82/561926782.db2.gz HQTFEPBOLXYHCQ-UHFFFAOYSA-N 0 2 537.651 6.374 1 0 KKAFLN CN(C)C(=O)Cn1c2cc(C(=O)[O-])ccc2c(C2CCCCC2)c1-c1cccc(C[N@H+]2CCCC(F)(F)C2)c1 ZINC000028469400 561926783 /nfs/dbraw/zinc/92/67/83/561926783.db2.gz HQTFEPBOLXYHCQ-UHFFFAOYSA-N 0 2 537.651 6.374 1 0 KKAFLN CC(C)(C)OC(=O)NCCCCCCNC(=O)CCCc1oc2cc(O)cc(=O)c-2c(O)c1-c1ccc(O)cc1 ZINC000028827367 561971750 /nfs/dbraw/zinc/97/17/50/561971750.db2.gz XCXQDVXMSQUPEW-UHFFFAOYSA-N 0 2 554.640 5.101 1 0 KKAFLN CC(C)(C)OC(=O)NCCCCCCNC(=O)CCCc1oc2cc(O)cc(O)c2c(=O)c1-c1ccc(O)cc1 ZINC000028827367 561971751 /nfs/dbraw/zinc/97/17/51/561971751.db2.gz XCXQDVXMSQUPEW-UHFFFAOYSA-N 0 2 554.640 5.101 1 0 KKAFLN Cc1c[nH]c(CNC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)[nH+]1 ZINC000028951310 561981576 /nfs/dbraw/zinc/98/15/76/561981576.db2.gz AKIAQOSJRITXEV-JWQCQUIFSA-N 0 2 576.669 5.023 1 0 KKAFLN O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3[nH]cc(CCCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028977836 561987436 /nfs/dbraw/zinc/98/74/36/561987436.db2.gz YFHWQULUZNBZKU-SXOMAYOGSA-N 0 2 646.713 5.597 1 0 KKAFLN O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3[nH]cc(CCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028977809 561987485 /nfs/dbraw/zinc/98/74/85/561987485.db2.gz OACZRTSAVJISLU-UIOOFZCWSA-N 0 2 632.686 5.207 1 0 KKAFLN C[C@@H]1COc2c(N3CC[NH+]([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000029128325 562000734 /nfs/dbraw/zinc/00/07/34/562000734.db2.gz MVYUVXAGLVQPKP-CJAUYULYSA-N 0 2 548.014 5.357 1 0 KKAFLN COc1ccccc1N1CC[NH+](CCCOc2cc(C(=O)c3cn(CCCC(=O)[O-])c4ccccc34)ccc2OCc2ccc(C)cc2)CC1 ZINC000029323891 562013298 /nfs/dbraw/zinc/01/32/98/562013298.db2.gz LEDULXVFRNTQTF-UHFFFAOYSA-N 0 2 675.826 7.224 1 0 KKAFLN COc1c(O)c(C[C@@H]2C=Cc3cc4[nH]ccc4c4cccc2c34)c2oc(-c3ccc(O)cc3)cc(O)c-2c1=O ZINC000103533263 560050928 /nfs/dbraw/zinc/05/09/28/560050928.db2.gz BZYJTJSWJCRFCR-KRWDZBQOSA-N 0 2 516.529 6.359 1 0 biogenic,in-vitro KKAFLN COc1c(O)c2c(O)cc(-c3ccc(O)cc3)oc-2c(C[C@@H]2C=Cc3cc4[nH]ccc4c4cccc2c34)c1=O ZINC000103533263 560050929 /nfs/dbraw/zinc/05/09/29/560050929.db2.gz BZYJTJSWJCRFCR-KRWDZBQOSA-N 0 2 516.529 6.359 1 0 biogenic,in-vitro KKAFLN CC(C)Cc1cc(-c2oc3cc(O)cc(OCCC4(O)CCCCC4)c3c(=O)c2O)cc(Cc2cccc(O)c2)c1O ZINC000085569386 560069873 /nfs/dbraw/zinc/06/98/73/560069873.db2.gz BPBIEOQIFHKQDF-UHFFFAOYSA-N 0 2 574.670 6.536 1 0 biogenic,in-vitro KKAFLN COc1ccc(-c2cc(O)c3c(=O)c(Oc4ccc(-c5cc(O)c6c(=O)cc(O)cc-6o5)cc4)c(OC)cc-3o2)cc1 ZINC000085491596 560075206 /nfs/dbraw/zinc/07/52/06/560075206.db2.gz XLXOFHHXAZAIHM-UHFFFAOYSA-N 0 2 566.518 6.160 1 0 biogenic,in-vitro KKAFLN COc1ccc(-c2cc(O)c3c(=O)c(Oc4ccc(-c5cc(=O)c6c(O)cc(O)cc6o5)cc4)c(OC)cc-3o2)cc1 ZINC000085491596 560075207 /nfs/dbraw/zinc/07/52/07/560075207.db2.gz XLXOFHHXAZAIHM-UHFFFAOYSA-N 0 2 566.518 6.160 1 0 biogenic,in-vitro KKAFLN C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@@H](CCCC1=CCN(CCc2c[nH+]c[nH]2)C1=O)COS(=O)(=O)[O-] ZINC000043120781 562646085 /nfs/dbraw/zinc/64/60/85/562646085.db2.gz IAJOBCOCHZRJMA-CSYFSRKCSA-N 0 2 561.789 5.906 1 0 KKAFLN C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@@H](CCCC1=CCN(CCc2c[nH]c[nH+]2)C1=O)COS(=O)(=O)[O-] ZINC000043120781 562646086 /nfs/dbraw/zinc/64/60/86/562646086.db2.gz IAJOBCOCHZRJMA-CSYFSRKCSA-N 0 2 561.789 5.906 1 0 KKAFLN CCc1c(-c2nnc(C3(c4ccc(OC)cc4)CC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1 ZINC000044388037 562656283 /nfs/dbraw/zinc/65/62/83/562656283.db2.gz HDXCAIUMOBFMAF-UHFFFAOYSA-N 0 2 610.339 8.310 1 0 KKAFLN Cc1cn(Cc2ccc(Cl)cc2Cl)c2c1cc(F)cc2-c1nnc(NS(=O)(=O)c2ccc(F)c(F)c2)o1 ZINC000049785802 562684089 /nfs/dbraw/zinc/68/40/89/562684089.db2.gz BNWORVIARAMAHR-UHFFFAOYSA-N 0 2 567.376 6.573 1 0 KKAFLN CCCCc1[nH+]c2cc(NC(=O)c3ccccc3Cl)ccc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000049877961 562690373 /nfs/dbraw/zinc/69/03/73/562690373.db2.gz ZYRJMDMVFWCAJH-UHFFFAOYSA-N 0 2 538.047 7.698 1 0 KKAFLN COc1c(Br)c(Br)c(Br)c(Br)c1Oc1cc(Br)cc(Br)c1O ZINC000049942476 562695533 /nfs/dbraw/zinc/69/55/33/562695533.db2.gz TXONIAFKISXPIY-UHFFFAOYSA-N 0 2 689.612 7.768 1 0 KKAFLN COCCc1ccc(Cl)c(CN(C(=O)[C@H](Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C(N)=O)C2CC2)c1 ZINC000058583737 562700173 /nfs/dbraw/zinc/70/01/73/562700173.db2.gz RROMFRUKKAIQTG-AREMUKBSSA-N 0 2 634.000 6.437 1 0 KKAFLN COc1ccc([C@H]2SCC(=O)N2NC(=O)c2ccc(-n3c(=O)c4cc(Br)cc(Br)c4nc3-c3ccccc3)cc2)cc1 ZINC000058599336 562700786 /nfs/dbraw/zinc/70/07/86/562700786.db2.gz DOQIAZUSUOQMPP-WJOKGBTCSA-N 0 2 706.416 6.505 1 0 KKAFLN Cc1[nH+]c2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2C(=O)CC1(c2ccccc2)CCN(C(=O)c2ccccc2C(=O)[O-])CC1 ZINC000071341942 562720105 /nfs/dbraw/zinc/72/01/05/562720105.db2.gz OCODBOVHAUUCAN-FITHBNAOSA-N 0 2 590.724 6.002 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000082181740 562741893 /nfs/dbraw/zinc/74/18/93/562741893.db2.gz CGNJSLAZLYEAJR-CKNBGKRWSA-N 0 2 667.850 5.300 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccc(Cl)cc3Cl)ccc2c1 ZINC000082186049 562742365 /nfs/dbraw/zinc/74/23/65/562742365.db2.gz HMJZQHVGQIYCRF-HKBQPEDESA-N 0 2 638.573 7.998 1 0 KKAFLN Oc1c(Br)cc([C@@H](O)c2nccc3c4cc(Br)ccc4[nH]c32)cc1Br ZINC000084652567 562746565 /nfs/dbraw/zinc/74/65/65/562746565.db2.gz AUGUEGFHBNYNML-QGZVFWFLSA-N 0 2 527.010 5.791 1 0 KKAFLN CCCCc1[nH+]c2ccc(F)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000084690207 562749539 /nfs/dbraw/zinc/74/95/39/562749539.db2.gz ZQVLYQIYBWIADD-UHFFFAOYSA-N 0 2 532.641 6.639 1 0 KKAFLN COc1cc2oc(-c3ccc(O)cc3)cc(O)c-2c(=O)c1Oc1ccc(-c2cc(O)c3c(=O)cc(O)cc-3o2)cc1 ZINC000085509408 562753143 /nfs/dbraw/zinc/75/31/43/562753143.db2.gz PTKBMDRXKOIHCA-UHFFFAOYSA-N 0 2 552.491 5.857 1 0 biogenic,in-vitro KKAFLN COc1cc2oc(-c3ccc(O)cc3)cc(O)c-2c(=O)c1Oc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 ZINC000085509408 562753144 /nfs/dbraw/zinc/75/31/44/562753144.db2.gz PTKBMDRXKOIHCA-UHFFFAOYSA-N 0 2 552.491 5.857 1 0 biogenic,in-vitro KKAFLN C[C@@H](COC(=O)C(C)(C)C)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O ZINC000095548628 562759324 /nfs/dbraw/zinc/75/93/24/562759324.db2.gz JYLJYHDOXFQHEK-WVEXKQSWSA-N 0 2 768.949 7.183 3 0 KKAFLN CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1 ZINC000095552908 562760823 /nfs/dbraw/zinc/76/08/23/562760823.db2.gz OPJBURQDBCJYOQ-VTEZVSNYSA-N 0 2 741.913 8.212 1 0 KKAFLN Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl ZINC000095580840 562772008 /nfs/dbraw/zinc/77/20/08/562772008.db2.gz PUINHTIQEGQFLQ-UHFFFAOYSA-N 0 2 511.337 5.660 1 0 KKAFLN O=S(=O)(Nc1nncs1)c1ccc(Oc2ccc(Cl)cc2-c2ccnnc2)c(C(F)(F)F)c1 ZINC000095581176 562772096 /nfs/dbraw/zinc/77/20/96/562772096.db2.gz GTSQYOXUPSHCRB-UHFFFAOYSA-N 0 2 513.910 5.260 1 0 KKAFLN Cc1cc(S(=O)(=O)Nc2ncns2)c(F)cc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1 ZINC000095585744 562773701 /nfs/dbraw/zinc/77/37/01/562773701.db2.gz AFCZJZMPTLLEDP-UHFFFAOYSA-N 0 2 511.482 5.055 1 0 KKAFLN CN(C(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1 ZINC000095593435 562776256 /nfs/dbraw/zinc/77/62/56/562776256.db2.gz KPZLOSLNGSZUOQ-PXLJZGITSA-N 0 2 671.798 5.308 1 0 KKAFLN CC[C@@H](C(=O)[O-])N1Cc2sc(-c3ccc(-c4ccc(N(C)Cc5ccccc5)[nH+]c4)cc3)cc2S1(=O)=O ZINC000095601046 562779416 /nfs/dbraw/zinc/77/94/16/562779416.db2.gz YIQHKOLXRWOQMO-QHCPKHFHSA-N 0 2 533.675 5.481 1 0 KKAFLN CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCn6cc[nH+]c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000095605052 562781329 /nfs/dbraw/zinc/78/13/29/562781329.db2.gz IISRXFUXCNNRJD-IGXJBCQUSA-N 0 2 578.838 8.071 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@@H]2CCOC(C)(C)C2)c2nc(C)nn21 ZINC000096178255 562792582 /nfs/dbraw/zinc/79/25/82/562792582.db2.gz HVHGLQDEIPZFRM-OAQYLSRUSA-N 0 2 572.641 5.022 1 0 KKAFLN CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(OCC(C)(C)O)CC2)c2ccnn21 ZINC000096178383 562792641 /nfs/dbraw/zinc/79/26/41/562792641.db2.gz YYIXLDLYKWJMMC-UHFFFAOYSA-N 0 2 611.743 5.711 1 0 KKAFLN CN(CCOc1ncc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc1Cl)c1nc2ccccc2o1 ZINC000096934784 562803982 /nfs/dbraw/zinc/80/39/82/562803982.db2.gz VRDJPGXCUMALQJ-UHFFFAOYSA-N 0 2 527.817 5.499 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(N(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2 ZINC000100764455 562807705 /nfs/dbraw/zinc/80/77/05/562807705.db2.gz BVTSKKVADLFLSG-SSEXGKCCSA-N 0 2 619.761 6.131 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3cccc4cccnc43)c1)C1CC1)CCCCCC2 ZINC000100764428 562807740 /nfs/dbraw/zinc/80/77/40/562807740.db2.gz JUAWRCUWVAJJIT-SANMLTNESA-N 0 2 530.646 5.895 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3c(Cl)cccc3Cl)c1)C1CC1)CCCCCC2 ZINC000100764166 562807775 /nfs/dbraw/zinc/80/77/75/562807775.db2.gz OFWXUBNZTUCUEL-QHCPKHFHSA-N 0 2 548.488 6.654 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3cccc(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000100764411 562807794 /nfs/dbraw/zinc/80/77/94/562807794.db2.gz FEGPWHLGQBDXBX-DEOSSOPVSA-N 0 2 514.043 6.001 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccccc3Cl)c1)C1CC1)CCCCCC2 ZINC000101166606 562809619 /nfs/dbraw/zinc/80/96/19/562809619.db2.gz LUTAJSYBJQSAQW-DEOSSOPVSA-N 0 2 514.043 6.001 1 0 KKAFLN Cn1c(=O)c([C@H](c2[nH]c3ccccc3c2CCOC(=O)Cc2ccccc2)c2ccc(C(F)(F)F)cc2)c(O)c2ccccc21 ZINC000101424889 562810678 /nfs/dbraw/zinc/81/06/78/562810678.db2.gz MDVGUJSFBBAKTR-WJOKGBTCSA-N 0 2 610.632 7.253 1 0 KKAFLN Cc1cccc(Nc2nc(SC(=S)Nc3ccccc3)nc(SC(=S)Nc3ccccc3)n2)c1 ZINC000103292541 562824319 /nfs/dbraw/zinc/82/43/19/562824319.db2.gz SFGNQYSPJNERTD-UHFFFAOYSA-N 0 2 520.734 6.902 1 0 KKAFLN O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(SCC(=O)c5ccc(Br)cc5)s4)CC3)c(F)cc2c1=O ZINC000150578310 562845401 /nfs/dbraw/zinc/84/54/01/562845401.db2.gz AHXXKCNXYFZACK-UHFFFAOYSA-N 0 2 644.548 5.089 1 0 KKAFLN CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2-c2ccc(Cl)cc2)cc1 ZINC000150663316 562849019 /nfs/dbraw/zinc/84/90/19/562849019.db2.gz VOWQLQBNOUOWQS-UHFFFAOYSA-N 0 2 639.228 6.873 3 0 KKAFLN O=C([O-])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(-c2ccc(-c3ccccc3)cc2)nc(N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000166513418 562850462 /nfs/dbraw/zinc/85/04/62/562850462.db2.gz DEHOOIJMIGOSJK-MUUNZHRXSA-N 0 2 592.103 5.688 1 0 KKAFLN Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1 ZINC000169304843 562853385 /nfs/dbraw/zinc/85/33/85/562853385.db2.gz KKIYTLBWTGWZAB-UHFFFAOYSA-N 0 2 504.637 5.445 1 0 KKAFLN COc1cc(-c2ccc(F)c(Cl)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225091578 562880698 /nfs/dbraw/zinc/88/06/98/562880698.db2.gz OFTWATZYEKIRCP-UHFFFAOYSA-N 0 2 520.973 5.961 1 0 KKAFLN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1cccc(O)c1 ZINC000248173446 562881644 /nfs/dbraw/zinc/88/16/44/562881644.db2.gz XRRUMWXHOCJKPC-WLNZHLEZSA-N 0 2 508.622 5.787 3 0 KKAFLN COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2-c2c(=O)c3c(O)cc(O)cc3oc2-c2ccc(OC)c(OC)c2)cc1OC ZINC000473130115 562900069 /nfs/dbraw/zinc/90/00/69/562900069.db2.gz JWBGDCUQPYSWKE-UHFFFAOYSA-N 0 2 626.570 5.757 1 0 KKAFLN COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)NCCC(C)C)c2)cn1 ZINC000473132027 562900219 /nfs/dbraw/zinc/90/02/19/562900219.db2.gz QMIQVDXYVLMLBH-UHFFFAOYSA-N 0 2 580.736 5.106 1 0 KKAFLN COc1cccc(OC)c1C(=O)c1c(O)cc(C)c(OC)c1CC(=O)c1c(OC)c(C)cc(O)c1C(=O)c1c(OC)cccc1OC ZINC000473134820 562900562 /nfs/dbraw/zinc/90/05/62/562900562.db2.gz DAFHEWKMPBBGIW-UHFFFAOYSA-N 0 2 644.673 5.654 1 0 KKAFLN CN(C)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(F)c(Cl)ccc2-n2cnnn2)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)c[nH+]1 ZINC000473220772 562904176 /nfs/dbraw/zinc/90/41/76/562904176.db2.gz XQEDLYPFZCZRQJ-MPTHVEHBSA-N 0 2 667.101 5.059 1 0 KKAFLN Clc1ccc2c(NCCC[NH+]3CCN(CCCN(CC4CC4)N4CCCCCC4)CC3)cc[nH+]c2c1 ZINC000473235073 562904594 /nfs/dbraw/zinc/90/45/94/562904594.db2.gz JQTIXNOGQFFIIJ-UHFFFAOYSA-N 0 2 513.174 5.201 1 0 KKAFLN CCCCCOc1cc(=O)c2c(O)c(OCCCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653691274 562906783 /nfs/dbraw/zinc/90/67/83/562906783.db2.gz WCJSOTNEVAXCRM-DITALETJSA-N 0 2 620.695 6.891 1 0 KKAFLN CCCCCOc1cc(=O)c2c(O)c(OCCCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653691273 562906810 /nfs/dbraw/zinc/90/68/10/562906810.db2.gz WCJSOTNEVAXCRM-BZKUTMRRSA-N 0 2 620.695 6.891 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc(=O)c-5c(O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000653701031 562907413 /nfs/dbraw/zinc/90/74/13/562907413.db2.gz GQPSVVAMVNMEAC-DHIFEGFHSA-N 0 2 570.550 5.038 1 0 KKAFLN CCCCCCOc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653706048 562907779 /nfs/dbraw/zinc/90/77/79/562907779.db2.gz WXSGYQCPUMNSNE-PDDLMNHVSA-N 0 2 564.587 5.418 1 0 KKAFLN Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 ZINC000653743758 562910246 /nfs/dbraw/zinc/91/02/46/562910246.db2.gz MIIOBHGQUATGFU-QGZVFWFLSA-N 0 2 520.558 5.278 1 0 KKAFLN CC[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1 ZINC000653742684 562910266 /nfs/dbraw/zinc/91/02/66/562910266.db2.gz RBKFFAHEKFRLAT-OPAMFIHVSA-N 0 2 564.611 6.044 1 0 KKAFLN Cn1nccc1-c1cc(C(F)(F)F)ccc1O[C@@H]1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 ZINC000653743771 562910283 /nfs/dbraw/zinc/91/02/83/562910283.db2.gz ODGJROVGEWFAHJ-HXUWFJFHSA-N 0 2 536.557 5.266 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCCc3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000653754339 562910805 /nfs/dbraw/zinc/91/08/05/562910805.db2.gz SMHWDEHOXGVPME-UHFFFAOYSA-N 0 2 661.828 7.391 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4OCc4ccccc4)ccc3O[C@H]2CO)ccc1O ZINC000653882177 562916817 /nfs/dbraw/zinc/91/68/17/562916817.db2.gz XIHVOTSIELYODN-BHBYDHKZSA-N 0 2 570.550 5.038 1 0 KKAFLN CCCCCCOc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O2 ZINC000653913913 562917822 /nfs/dbraw/zinc/91/78/22/562917822.db2.gz ROLOWKRPKAOJLQ-LITSAYRRSA-N 0 2 564.587 5.418 1 0 KKAFLN COc1cc2c(cc1O)CC[NH+](C)[C@H]2Cc1ccc(Oc2c3c(cc(OC)c2OC)-c2c(OC)c(OC)c(O)c4c2[C@H](C3)[N@@H+](C)CC4)cc1 ZINC000058548607 565115129 /nfs/dbraw/zinc/11/51/29/565115129.db2.gz TUVJHVFGUYHZJS-VMPREFPWSA-N 0 2 668.787 6.457 1 0 biogenic,in-vitro KKAFLN C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c(O)cc(CO)oc-3c([C@@H]3c4ccnc(N)c4C=C[C@H]3c3cccc(O)c3)c2OC1(C)C ZINC000085595237 565152734 /nfs/dbraw/zinc/15/27/34/565152734.db2.gz QYXWEPRWYJHFIM-IUMVEWCWSA-N 0 2 610.663 5.208 1 0 biogenic,in-vitro KKAFLN CC[C@H](O)COc1cc(O)cc2oc(-c3cc(Cc4cccc(O)c4)c(O)c(CC(C)C)c3)c(O)c(=O)c12 ZINC000085569381 291946976 /nfs/dbraw/zinc/94/69/76/291946976.db2.gz POZDORKLOHNIHY-NRFANRHFSA-N 0 2 520.578 5.221 1 0 biogenic,in-vitro KKAFLN CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(Cl)cc2)nc1 ZINC000001542088 561677045 /nfs/dbraw/zinc/67/70/45/561677045.db2.gz HLBYTAOMOJMGAV-UHFFFAOYSA-N 0 2 586.139 5.865 1 0 KKAFLN O=C([O-])C1CCN(c2cc(-c3ccc(Sc4ccc5c(c4)OCCO5)c(C(F)(F)F)c3)cc[nH+]2)CC1 ZINC000001551502 561677548 /nfs/dbraw/zinc/67/75/48/561677548.db2.gz GRRUUHVYLVKVPJ-UHFFFAOYSA-N 0 2 516.541 5.991 1 0 KKAFLN CCCCCN(C(=O)NC)c1ccc2[nH+]c(CCCC)n(Cc3ccc(NC(=O)c4c(Cl)ccc(Cl)c4C(=O)[O-])cc3)c2c1 ZINC000003923523 561686137 /nfs/dbraw/zinc/68/61/37/561686137.db2.gz ZHWGRXBJGUEATA-UHFFFAOYSA-N 0 2 638.596 8.021 1 0 KKAFLN O=C([O-])[C@@H]1CCCN(c2cc(-c3ccc(Sc4ccc5c(c4)OCCO5)c(C(F)(F)F)c3)cc[nH+]2)C1 ZINC000003965947 561691535 /nfs/dbraw/zinc/69/15/35/561691535.db2.gz UTAAVKMLQCWSFT-GOSISDBHSA-N 0 2 516.541 5.991 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C2CC2)nc1OCCCNS(=O)(=O)c1cccs1 ZINC000003980440 561692394 /nfs/dbraw/zinc/69/23/94/561692394.db2.gz BCRJIIJVFJJYRD-UHFFFAOYSA-N 0 2 672.851 6.062 1 0 KKAFLN COc1ccc(NC(C)=O)cc1N1C(=O)/C(=C\c2cccc(Oc3ccccc3)c2)S[C@@H]1c1ccccc1 ZINC000005939575 561700364 /nfs/dbraw/zinc/70/03/64/561700364.db2.gz CWXIYGNBKMHHRD-ASUJOLEISA-N 0 2 522.626 7.266 1 0 KKAFLN CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1CCC ZINC000012358273 561710378 /nfs/dbraw/zinc/71/03/78/561710378.db2.gz HWZLQPWBZNJEHC-NDEPHWFRSA-N 0 2 519.663 7.256 1 0 KKAFLN CCCc1cc(Oc2ccc(C(C)C)cc2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1 ZINC000012358485 561710397 /nfs/dbraw/zinc/71/03/97/561710397.db2.gz WHRFBVLXQHYSAS-MUUNZHRXSA-N 0 2 519.663 7.427 1 0 KKAFLN CCCc1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1 ZINC000012358286 561710413 /nfs/dbraw/zinc/71/04/13/561710413.db2.gz MDUUPNIBHJWYFO-AREMUKBSSA-N 0 2 555.674 5.707 1 0 KKAFLN CC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 ZINC000013558153 561719199 /nfs/dbraw/zinc/71/91/99/561719199.db2.gz FGSUZDCMIOSNNQ-LFIBNONCSA-N 0 2 501.461 5.184 1 0 KKAFLN CCCN(CCC)c1[nH+]c2ccccc2c(-c2ccc(Cn3c(CC)nc4c3nc(C)cc4C)cc2)c1C(=O)[O-] ZINC000013560853 561719840 /nfs/dbraw/zinc/71/98/40/561719840.db2.gz UHLUJKTZAHNPOH-UHFFFAOYSA-N 0 2 535.692 7.199 1 0 KKAFLN CCCCc1[nH+]c2cccc(NC(=O)NC3CCCCC3)c2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013732043 561725328 /nfs/dbraw/zinc/72/53/28/561725328.db2.gz BLKXPTJWHWQXCM-UHFFFAOYSA-N 0 2 524.665 7.247 1 0 KKAFLN CC(C)NC(=O)Nc1cccc(CN2c3ccccc3CC[C@@H](NC(=O)Nc3nc4ccccc4s3)C2=O)c1 ZINC000026576913 561800839 /nfs/dbraw/zinc/80/08/39/561800839.db2.gz MGWWRAQPCFBEQE-HSZRJFAPSA-N 0 2 542.665 5.496 1 0 KKAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2cnc3ccccc3n2)c1 ZINC000027073495 561833818 /nfs/dbraw/zinc/83/38/18/561833818.db2.gz CCIPROAWVACJRF-UHFFFAOYSA-N 0 2 601.685 5.777 1 0 KKAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCCOc2ncc(C)cn2)c1 ZINC000027077987 561834464 /nfs/dbraw/zinc/83/44/64/561834464.db2.gz AOCAQMJSEXBTFU-UHFFFAOYSA-N 0 2 579.679 5.322 1 0 KKAFLN O=c1[nH]c(=O)n([C@@H](CCc2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c2ccccc2)o1 ZINC000027098283 561838189 /nfs/dbraw/zinc/83/81/89/561838189.db2.gz RMUYPFGDFNLDQB-QFIPXVFZSA-N 0 2 538.444 6.381 1 0 KKAFLN CCCCc1[nH+]cc(/C=C2\C(=O)N(CCCC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)[O-])cc1Cl ZINC000027212304 561847469 /nfs/dbraw/zinc/84/74/69/561847469.db2.gz WGXLBFAAMZWYQC-CFRMEGHHSA-N 0 2 570.115 5.996 1 0 KKAFLN O=C([O-])CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)(O[C@H]1CCc2ccccc21)O[C@H]1CCc2ccccc21 ZINC000027556404 561869577 /nfs/dbraw/zinc/86/95/77/561869577.db2.gz MBDRMJLGUMNUDT-IMKBVMFZSA-N 0 2 638.701 7.004 1 0 KKAFLN Cc1ccc(OP(=O)(C[NH2+][C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCC(=O)[O-])Oc2ccc(C)c(C)c2)cc1C ZINC000027556388 561869667 /nfs/dbraw/zinc/86/96/67/561869667.db2.gz LHRGIYFYSKYGHY-XIFFEERXSA-N 0 2 614.679 6.987 1 0 KKAFLN CC(C)c1ccc(OP(=O)(C[NH2+][C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCC(=O)[O-])Oc2ccc(C(C)C)cc2)cc1 ZINC000027556785 561869694 /nfs/dbraw/zinc/86/96/94/561869694.db2.gz CKPKKOBFRNMDIP-DHUJRADRSA-N 0 2 642.733 8.001 1 0 KKAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(C(C)C)nc2OCCOc2ncc(Br)cn2)cc1 ZINC000027899073 561890696 /nfs/dbraw/zinc/89/06/96/561890696.db2.gz QZAKNZJGYFNAEV-UHFFFAOYSA-N 0 2 640.604 6.684 1 0 KKAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1 ZINC000028103746 561901997 /nfs/dbraw/zinc/90/19/97/561901997.db2.gz KHOPIGLQZFZWPY-UHFFFAOYSA-N 0 2 584.496 5.387 1 0 KKAFLN CCCOC(=O)c1sc(C(C)(C)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)nc1-c1ccccc1 ZINC000028110842 561903014 /nfs/dbraw/zinc/90/30/14/561903014.db2.gz CYKLPMXEWPCQGF-UHFFFAOYSA-N 0 2 545.448 5.244 1 0 KKAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@H](c2cccc(I)c2)C1C(=O)OC/C=C/c1ccccc1 ZINC000028567939 561937131 /nfs/dbraw/zinc/93/71/31/561937131.db2.gz VTFIIBUAQZLPSH-SEQIXAESSA-N 0 2 515.347 5.708 1 0 KKAFLN COc1ccc(-c2c(O)c3c(=O)cc(O)cc-3oc2CCCC(=O)NCCCCCCNC(=O)OC(C)(C)C)cc1 ZINC000028827365 561971762 /nfs/dbraw/zinc/97/17/62/561971762.db2.gz BWJWOUHQWSZPTK-UHFFFAOYSA-N 0 2 568.667 5.404 1 0 KKAFLN COc1ccc(-c2c(CCCC(=O)NCCCCCCNC(=O)OC(C)(C)C)oc3cc(O)cc(O)c3c2=O)cc1 ZINC000028827365 561971763 /nfs/dbraw/zinc/97/17/63/561971763.db2.gz BWJWOUHQWSZPTK-UHFFFAOYSA-N 0 2 568.667 5.404 1 0 KKAFLN O=C(CCCC(=O)Nc1cc(Br)c(O)c(Br)c1)Nc1cc(Br)c(O)c(Br)c1 ZINC000029050829 561994195 /nfs/dbraw/zinc/99/41/95/561994195.db2.gz UGQVQKWFSUKLCH-UHFFFAOYSA-N 0 2 629.925 5.895 1 0 KKAFLN O=C(CCC(=O)Nc1cc(Br)c(O)c(Br)c1)Nc1cc(Br)c(O)c(Br)c1 ZINC000029050965 561994385 /nfs/dbraw/zinc/99/43/85/561994385.db2.gz AMXAFWSAHLOCIL-UHFFFAOYSA-N 0 2 615.898 5.505 1 0 KKAFLN COc1c(Cc2ccccc2C(C)C)cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(OC)c1OC ZINC000029464721 562023817 /nfs/dbraw/zinc/02/38/17/562023817.db2.gz PYRLGOIPDCITMO-UHFFFAOYSA-N 0 2 615.792 7.809 1 0 KKAFLN CCCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1 ZINC000029480796 562027367 /nfs/dbraw/zinc/02/73/67/562027367.db2.gz SJEIAAGTHRFNBS-RUZDIDTESA-N 0 2 545.579 7.322 1 0 KKAFLN Cc1c2c(c(C)c(OCc3ccccc3)c1C)[C@H](COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000029553981 562031720 /nfs/dbraw/zinc/03/17/20/562031720.db2.gz SVIJTQZVPOULGV-DQEYMECFSA-N 0 2 531.674 6.419 1 0 KKAFLN CC1=NN(c2cccc(Cl)c2)[C@@]2(SCC(=O)N2c2nc3ccccc3s2)/C1=C\c1cccs1 ZINC000031905619 562036667 /nfs/dbraw/zinc/03/66/67/562036667.db2.gz WXXKSQXELNHRFO-YSPNNUNSSA-N 0 2 509.081 6.725 1 0 KKAFLN COc1cc2c(Cl)nc(C)nc2cc1OCCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2 ZINC000031910237 562036721 /nfs/dbraw/zinc/03/67/21/562036721.db2.gz KCOCPXADFPOADF-KRWDZBQOSA-N 0 2 525.005 5.167 1 0 KKAFLN CC(C)(C)OC(=O)Nc1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1-c1ccccc1O ZINC000037246100 562061598 /nfs/dbraw/zinc/06/15/98/562061598.db2.gz OYNDRFGHUYRMME-UHFFFAOYSA-N 0 2 509.411 6.514 1 0 KKAFLN COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(=O)c-3c(O)c2O[C@@H]2C[C@@H](C)[C@H](OC(C)=O)[C@@H](C)[C@H]2O)cc1 ZINC000070454488 560048348 /nfs/dbraw/zinc/04/83/48/560048348.db2.gz ZJMDNRILLJIWEM-GSRRZUDWSA-N 0 2 552.620 5.104 1 0 biogenic,in-vitro KKAFLN COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2C[C@@H](C)[C@H](OC(C)=O)[C@@H](C)[C@H]2O)cc1 ZINC000070454488 560048350 /nfs/dbraw/zinc/04/83/50/560048350.db2.gz ZJMDNRILLJIWEM-GSRRZUDWSA-N 0 2 552.620 5.104 1 0 biogenic,in-vitro KKAFLN O=C1C[C@@H](c2ccc(Oc3c(O)cc4c(c3O)C(=O)C[C@@H](c3ccc(O)cc3)O4)cc2)Oc2cc(O)cc(O)c21 ZINC000085867410 560066402 /nfs/dbraw/zinc/06/64/02/560066402.db2.gz HTBWACDSWNWBGQ-ZEQRLZLVSA-N 0 2 542.496 5.420 1 0 biogenic,in-vitro KKAFLN Cc1cn(Cc2ccc(Cl)cc2Cl)c2c1cc(F)cc2-c1nnc(NS(=O)(=O)c2cc(F)c(F)cc2F)o1 ZINC000043129961 562646309 /nfs/dbraw/zinc/64/63/09/562646309.db2.gz QXMSKBAKEFLPEQ-UHFFFAOYSA-N 0 2 585.366 6.712 1 0 KKAFLN COc1cc(=O)c2c(O)cc(-c3ccc(OC)c(-c4c(O)cc5c(c4O)C(=O)C[C@H](c4ccc(O)cc4)O5)c3)oc-2c1 ZINC000044305383 562653414 /nfs/dbraw/zinc/65/34/14/562653414.db2.gz ZXANGSXNJUQYEC-RUZDIDTESA-N 0 2 568.534 5.673 1 0 KKAFLN Cc1ccc([C@@H]2CC(=O)c3c(O)c(-c4c(O)cc(O)c5c4O[C@H](c4ccc(O)cc4)CC5=O)c(O)cc3O2)cc1 ZINC000044361660 562655751 /nfs/dbraw/zinc/65/57/51/562655751.db2.gz CBGKJSZVQOWLBY-ZEQRLZLVSA-N 0 2 540.524 5.603 1 0 KKAFLN CC1=C[C@@H](Cc2ccc(Cl)cc2Cl)c2c1cc(F)cc2/C=C/C(=O)NS(=O)(=O)c1cccs1 ZINC000049678555 562668565 /nfs/dbraw/zinc/66/85/65/562668565.db2.gz LTRPNRGBYDGFEU-UABRLCRWSA-N 0 2 522.450 6.456 1 0 KKAFLN O=C([O-])[C@]12C[C@@H](OCc3ccccc3)C[N@@H+]1[C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 ZINC000049710636 562671806 /nfs/dbraw/zinc/67/18/06/562671806.db2.gz XLGYEYQAMCYTAF-PNVZQYEVSA-N 0 2 630.322 5.731 1 0 KKAFLN O=C([O-])[C@]12C[C@@H](OCc3ccccc3)C[N@H+]1[C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 ZINC000049710636 562671807 /nfs/dbraw/zinc/67/18/07/562671807.db2.gz XLGYEYQAMCYTAF-PNVZQYEVSA-N 0 2 630.322 5.731 1 0 KKAFLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1cc(Br)ccc1Br ZINC000049878557 562690651 /nfs/dbraw/zinc/69/06/51/562690651.db2.gz LTGLGEYAKPBUMQ-UHFFFAOYSA-N 0 2 528.820 5.695 1 0 KKAFLN CS(=O)(=O)CN1c2ncnn2[C@@H](c2ccc(Br)cc2)C2=C1c1ccccc1O[C@@H]2c1ccc(Br)cc1 ZINC000072134015 562727079 /nfs/dbraw/zinc/72/70/79/562727079.db2.gz QNJKXRMVPJAABV-UKILVPOCSA-N 0 2 628.346 5.760 1 0 KKAFLN COC(=O)[C@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@@H]2CN1C(=O)c1ccccc1 ZINC000072147692 562729812 /nfs/dbraw/zinc/72/98/12/562729812.db2.gz RHUHLOATDMWRHJ-XUTREEAMSA-N 0 2 671.716 6.237 1 0 KKAFLN Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)c2cnc(C)cn2)cc1 ZINC000072147737 562729840 /nfs/dbraw/zinc/72/98/40/562729840.db2.gz ORAVQZCTZZMRFE-IGMOWHQGSA-N 0 2 724.906 5.376 1 0 KKAFLN CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5ccccc5F)c4)n3)cn2)CC1 ZINC000072177102 562731743 /nfs/dbraw/zinc/73/17/43/562731743.db2.gz CIIUGLSRFAGNDX-UHFFFAOYSA-N 0 2 672.812 6.138 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCCc3ccc(OC)cc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000073198487 562735798 /nfs/dbraw/zinc/73/57/98/562735798.db2.gz RIZLSQIVYHEYRR-UHFFFAOYSA-N 0 2 561.682 6.692 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCc3cccc(OC)c3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000073199164 562735978 /nfs/dbraw/zinc/73/59/78/562735978.db2.gz PKDGXLSODONGNA-UHFFFAOYSA-N 0 2 547.655 6.649 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccc(C)cc3)ccc2c1 ZINC000073296076 562737681 /nfs/dbraw/zinc/73/76/81/562737681.db2.gz HMSLGOKXIPFSNC-JGCGQSQUSA-N 0 2 583.710 6.999 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OC(=O)OC(C)(C)C)CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000073313670 562737965 /nfs/dbraw/zinc/73/79/65/562737965.db2.gz SFMMSTLAKPKEMZ-MNNSJKJDSA-N 0 2 541.666 5.983 1 0 KKAFLN CC(C)c1ccc(S(=O)(=O)Nc2nc(NS(=O)(=O)c3ccc(C(C)C)cc3)nc(-c3ccc4c(c3)OCO4)n2)cc1 ZINC000082158210 562741103 /nfs/dbraw/zinc/74/11/03/562741103.db2.gz NRTMELJUROBTDC-UHFFFAOYSA-N 0 2 595.703 5.116 1 0 KKAFLN CCCCOc1ccc([C@@H](CC(=O)CCc2ccc3cc(OC)ccc3c2)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 ZINC000082182130 562742108 /nfs/dbraw/zinc/74/21/08/562742108.db2.gz GSWWFVJGTBDHRO-PGUFJCEWSA-N 0 2 641.790 7.870 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccc(Cl)c(Cl)c3)ccc2c1 ZINC000082186044 562742371 /nfs/dbraw/zinc/74/23/71/562742371.db2.gz MQEWXLXNPFYGFW-WJOKGBTCSA-N 0 2 638.573 7.998 1 0 KKAFLN CCCCc1[nH+]c2ccc(OC)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000084703809 562749815 /nfs/dbraw/zinc/74/98/15/562749815.db2.gz YKXROLRWINCJGF-UHFFFAOYSA-N 0 2 544.677 6.508 1 0 KKAFLN O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc32)c1)c1cc(F)c(Br)cc1F ZINC000084711498 562750694 /nfs/dbraw/zinc/75/06/94/562750694.db2.gz IBSATFGFOWJZGR-UHFFFAOYSA-N 0 2 582.422 7.427 1 0 KKAFLN COc1cc(=O)c2c(O)cc(-c3ccc(Oc4c(OC)cc5oc(-c6ccc(O)cc6)cc(O)c-5c4=O)cc3)oc-2c1 ZINC000085867359 562753402 /nfs/dbraw/zinc/75/34/02/562753402.db2.gz PLXDBCZXJKILBK-UHFFFAOYSA-N 0 2 566.518 6.160 1 0 KKAFLN COc1cc(O)c2c(=O)cc(-c3ccc(Oc4c(OC)cc5oc(-c6ccc(O)cc6)cc(O)c-5c4=O)cc3)oc2c1 ZINC000085867359 562753403 /nfs/dbraw/zinc/75/34/03/562753403.db2.gz PLXDBCZXJKILBK-UHFFFAOYSA-N 0 2 566.518 6.160 1 0 KKAFLN O=c1cc(O)cc2oc(-c3ccc(OCCOCCOCCOCCOCCOc4ccc(-c5cc(O)c6c(=O)cc(O)cc-6o5)cc4)cc3)cc(O)c1-2 ZINC000095541487 562756131 /nfs/dbraw/zinc/75/61/31/562756131.db2.gz YUUNCAZZXOBCDQ-UHFFFAOYSA-N 0 2 742.730 5.580 1 0 KKAFLN CCOC(=O)C[C@@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc21)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C/C(C)=C/[C@H](C)C[C@H](C)O)c1ccc(O)cc1 ZINC000095548044 562759071 /nfs/dbraw/zinc/75/90/71/562759071.db2.gz MQSADLRWWNQXKN-OUEARBRESA-N 0 2 755.751 5.700 1 0 in-vitro KKAFLN CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl ZINC000095550424 562760148 /nfs/dbraw/zinc/76/01/48/562760148.db2.gz ILRKFJFWOVWROO-SXOMAYOGSA-N 0 2 796.959 9.276 1 0 KKAFLN CSc1ccc(OP(=O)(Oc2ccc(SC)cc2)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)CNC(=O)OCc2ccccc2)C(C)C)cc1 ZINC000095552137 562760584 /nfs/dbraw/zinc/76/05/84/562760584.db2.gz KRCITMCHVHYNPU-WLEXQLNHSA-N 0 2 713.859 7.433 1 0 KKAFLN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O ZINC000095568774 562766915 /nfs/dbraw/zinc/76/69/15/562766915.db2.gz GRAXKQBKPHZDEX-GJFGOQOUSA-N 0 2 704.831 7.184 1 0 KKAFLN c1ccc(CN(Cc2ccccc2)[C@@H](c2nnnn2-c2ccc3c(c2)OCCO3)c2ccnc3ccccc32)cc1 ZINC000095570735 562768422 /nfs/dbraw/zinc/76/84/22/562768422.db2.gz SEELQFMPORHBDW-JGCGQSQUSA-N 0 2 540.627 5.774 3 0 KKAFLN O=S(=O)(Nc1cscn1)c1ccc(Oc2ccc(OC(F)(F)F)cc2-c2cn[nH]c2)c(F)c1 ZINC000095581835 562772304 /nfs/dbraw/zinc/77/23/04/562772304.db2.gz HRUQUMBOTQRXFX-UHFFFAOYSA-N 0 2 500.455 5.164 1 0 KKAFLN CC(C)(C)n1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1Cl ZINC000095583208 562772825 /nfs/dbraw/zinc/77/28/25/562772825.db2.gz MVALOTQPMHWVFP-UHFFFAOYSA-N 0 2 508.000 5.542 1 0 KKAFLN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2F)cc1 ZINC000095584490 562773264 /nfs/dbraw/zinc/77/32/64/562773264.db2.gz RNTVYKJTFZCPFJ-UHFFFAOYSA-N 0 2 530.500 5.917 1 0 KKAFLN O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2cc(C(F)(F)F)ccc2-c2ccnnc2)cc1F ZINC000095584569 562773298 /nfs/dbraw/zinc/77/32/98/562773298.db2.gz HVVKJOPYVBNBKU-UHFFFAOYSA-N 0 2 531.900 5.400 1 0 KKAFLN O=C(c1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c1)N1CCC1 ZINC000095585279 562773553 /nfs/dbraw/zinc/77/35/53/562773553.db2.gz BYHMGDMYCZHTQB-UHFFFAOYSA-N 0 2 579.462 6.090 1 0 KKAFLN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O ZINC000095598946 562777665 /nfs/dbraw/zinc/77/76/65/562777665.db2.gz MAFQTNOLKRXSIQ-KJMNMTOCSA-N 0 2 740.867 6.527 1 0 KKAFLN COc1ccc(C(=O)CCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1 ZINC000095601505 562779644 /nfs/dbraw/zinc/77/96/44/562779644.db2.gz QGIYLBVQZALCCL-UHFFFAOYSA-N 0 2 521.620 5.020 1 0 KKAFLN COc1ccccc1-c1cccc(-c2nc(C(=O)Nc3nccs3)cc3c2[C@@H](CCO)N(C(=O)CC2CC2)C3)c1 ZINC000095603030 562780304 /nfs/dbraw/zinc/78/03/04/562780304.db2.gz MKDVBEVEPZKSDJ-RUZDIDTESA-N 0 2 554.672 5.699 3 0 KKAFLN Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)OCCCC[C@H](C)O2 ZINC000095604114 562780864 /nfs/dbraw/zinc/78/08/64/562780864.db2.gz KOGXUCMRWOSHRU-UVOQVYJZSA-N 0 2 753.841 6.070 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@@H]2C=CCCC2)c2nc(C)nn21 ZINC000096178233 562792510 /nfs/dbraw/zinc/79/25/10/562792510.db2.gz HLQOHQQUMWIGJL-JOCHJYFZSA-N 0 2 522.609 5.034 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC(C)=NO3)CC2)c2ncnn21 ZINC000096178295 562792622 /nfs/dbraw/zinc/79/26/22/562792622.db2.gz LYLXXEAJJBHHSN-UHFFFAOYSA-N 0 2 579.661 5.095 1 0 KKAFLN CCNC(=O)[C@@H](c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3ccccc3-c3ccccc3)cc2F)CC1 ZINC000096272899 562794301 /nfs/dbraw/zinc/79/43/01/562794301.db2.gz IQGFSLKBISBLNR-YTTGMZPUSA-N 0 2 550.678 7.273 1 0 KKAFLN CCNC(=O)[C@@H](c1ccccc1)C1CCN(c2ccc(C(=O)Nc3ccccc3-c3ccccc3)cc2F)CC1 ZINC000096272893 562794350 /nfs/dbraw/zinc/79/43/50/562794350.db2.gz HUUVMCDDBKCLOJ-YTTGMZPUSA-N 0 2 535.663 6.881 1 0 KKAFLN O=C(Nc1ccc(CNC(=O)c2c[nH]c3cc(C(F)(F)F)ccc3c2=O)cc1)c1cn(Cc2ccccc2)c2ccccc12 ZINC000096913739 562800369 /nfs/dbraw/zinc/80/03/69/562800369.db2.gz MJXMDLXLEWRWPZ-UHFFFAOYSA-N 0 2 594.593 6.732 1 0 KKAFLN CCCc1cc(Oc2ccc(Cl)c(Cl)c2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1 ZINC000098082783 562805329 /nfs/dbraw/zinc/80/53/29/562805329.db2.gz YWQSEOGSFSYRKZ-VWLOTQADSA-N 0 2 546.472 7.610 1 0 KKAFLN CCCC1(CCc2ccccc2)OC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 ZINC000100032082 562806205 /nfs/dbraw/zinc/80/62/05/562806205.db2.gz BAFQQVRHIFJZMP-FUFSCUOVSA-N 0 2 604.647 6.867 1 0 KKAFLN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1ccccc1O ZINC000100471069 562807146 /nfs/dbraw/zinc/80/71/46/562807146.db2.gz BORCESQTPHKPLS-NSOVKSMOSA-N 0 2 508.622 5.787 3 0 KKAFLN COC(=O)[C@H](CC(=O)[O-])[N@@H+](/C=C/Cc1cccc(Oc2ccccc2)c1)Cc1cccc(Oc2ccccc2)c1 ZINC000100863151 562808281 /nfs/dbraw/zinc/80/82/81/562808281.db2.gz WUOIZZSMIUIAQH-NHVJZSFJSA-N 0 2 537.612 6.846 1 0 KKAFLN COC(=O)[C@H](CC(=O)[O-])[N@H+](/C=C/Cc1cccc(Oc2ccccc2)c1)Cc1cccc(Oc2ccccc2)c1 ZINC000100863151 562808282 /nfs/dbraw/zinc/80/82/82/562808282.db2.gz WUOIZZSMIUIAQH-NHVJZSFJSA-N 0 2 537.612 6.846 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c1)C1CC1)CCCCCC2 ZINC000101174261 562809646 /nfs/dbraw/zinc/80/96/46/562809646.db2.gz XYRNKEFATYPVTG-XMMPIXPASA-N 0 2 548.488 6.654 1 0 KKAFLN O=c1oc(C(CC2CC2)CC2CC2)cc(O)c1[C@@H](c1cccc(NS(=O)(=O)c2cccc3cccnc32)c1)C1CC1 ZINC000101258711 562810065 /nfs/dbraw/zinc/81/00/65/562810065.db2.gz UGLFTGRWLZUBNO-SSEXGKCCSA-N 0 2 570.711 6.920 1 0 KKAFLN Cn1c(=O)c([C@@H](c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c2ccc(C(F)(F)F)cc2)c(O)c2ccccc21 ZINC000101428834 562810669 /nfs/dbraw/zinc/81/06/69/562810669.db2.gz XDCZRAVAUSOLBO-LJAQVGFWSA-N 0 2 596.605 7.324 1 0 KKAFLN Cc1ccc(C(c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 ZINC000102949004 562813648 /nfs/dbraw/zinc/81/36/48/562813648.db2.gz PFUQYFRSESPDAR-UHFFFAOYSA-N 0 2 576.652 7.195 1 0 KKAFLN O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)cc1)Nc1cc3c(cc1-2)N[C@@H](c1ccc(Cl)cc1)c1c(O)nc(=S)[nH]c1-3 ZINC000103130391 562814373 /nfs/dbraw/zinc/81/43/73/562814373.db2.gz UZKFGDLSBXKHRI-SZPZYZBQSA-N 0 2 605.532 6.849 1 0 KKAFLN O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccc(Cl)cc1)Nc1cc3c(cc1-2)N[C@H](c1ccc(Cl)cc1)c1c(O)nc(=S)[nH]c1-3 ZINC000103130391 562814374 /nfs/dbraw/zinc/81/43/74/562814374.db2.gz UZKFGDLSBXKHRI-SZPZYZBQSA-N 0 2 605.532 6.849 1 0 KKAFLN O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccccc1)Nc1cc3c(cc1-2)N[C@@H](c1ccccc1)c1c(O)nc(=S)[nH]c1-3 ZINC000103130371 562814383 /nfs/dbraw/zinc/81/43/83/562814383.db2.gz MCIGBISCQSHLAF-SZPZYZBQSA-N 0 2 536.642 5.542 1 0 KKAFLN O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccccc1)Nc1cc3c(cc1-2)N[C@H](c1ccccc1)c1c(O)nc(=S)[nH]c1-3 ZINC000103130371 562814384 /nfs/dbraw/zinc/81/43/84/562814384.db2.gz MCIGBISCQSHLAF-SZPZYZBQSA-N 0 2 536.642 5.542 1 0 KKAFLN O=C1CCC(c2ccc(Oc3ccccc3)cc2)=NN1c1ccc(S(=O)(=O)NC(=S)NCc2ccccc2)cc1 ZINC000103208522 562816549 /nfs/dbraw/zinc/81/65/49/562816549.db2.gz VLTVXVZTJOPBPB-UHFFFAOYSA-N 0 2 570.696 5.363 1 0 KKAFLN CC(C)C[C@H](NC(=O)c1cn(-c2cc[nH+]c3cc(Cl)ccc32)c(-c2c(Cl)cccc2Cl)n1)C(=O)[O-] ZINC000103233083 562818435 /nfs/dbraw/zinc/81/84/35/562818435.db2.gz YLVIIIJHZFIVFM-IBGZPJMESA-N 0 2 531.827 6.277 1 0 KKAFLN [NH3+][C@@H](CO[P@@](=O)([O-])O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1 ZINC000103238238 562819099 /nfs/dbraw/zinc/81/90/99/562819099.db2.gz PPBYWGCDODPUHM-NRFANRHFSA-N 0 2 533.443 5.451 1 0 KKAFLN CCNC(=O)Nc1nc2cc(-c3ccc(N4CCC(C)(C(=O)[O-])CC4)[nH+]c3)cc(-c3ccccn3)c2s1 ZINC000103248747 562820109 /nfs/dbraw/zinc/82/01/09/562820109.db2.gz KDEJGQOKCYEPLC-UHFFFAOYSA-N 0 2 516.627 5.253 1 0 KKAFLN Cc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc3ccc(C)cc3)n2)cc1 ZINC000103289855 562824108 /nfs/dbraw/zinc/82/41/08/562824108.db2.gz RYPLFVNQGJNNFA-UHFFFAOYSA-N 0 2 548.788 7.519 1 0 KKAFLN CCOc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc3ccc(OCC)cc3)n2)cc1 ZINC000103293925 562824366 /nfs/dbraw/zinc/82/43/66/562824366.db2.gz DFLGVVHVIBEDTA-UHFFFAOYSA-N 0 2 608.840 7.699 1 0 KKAFLN CCc1[nH+]c2ccccc2n1Cc1ccc(-c2nccnc2[N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1 ZINC000118911114 562830785 /nfs/dbraw/zinc/83/07/85/562830785.db2.gz WGGWLGNXHFUCOM-UHFFFAOYSA-N 0 2 537.567 5.924 1 0 KKAFLN CCCCCc1[nH+]c2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1cccc2c1ccn2-c1ccccc1C(=O)[O-] ZINC000139483501 562832514 /nfs/dbraw/zinc/83/25/14/562832514.db2.gz FJQIPZHSOWFVAQ-UHFFFAOYSA-N 0 2 581.720 8.322 1 0 KKAFLN O=C([O-])c1[nH+]c(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1CCCCOc1ccccc1 ZINC000146685779 562838783 /nfs/dbraw/zinc/83/87/83/562838783.db2.gz UGRNPJZPFFMRNS-UHFFFAOYSA-N 0 2 578.694 6.606 1 0 KKAFLN O=C([O-])c1[nH+]c(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1CCCc1ccccc1 ZINC000147009084 562839044 /nfs/dbraw/zinc/83/90/44/562839044.db2.gz FGFSSZNVGXTQNC-UHFFFAOYSA-N 0 2 548.668 6.380 1 0 KKAFLN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O ZINC000150537257 562843999 /nfs/dbraw/zinc/84/39/99/562843999.db2.gz AFXSLZWGBUPQNU-ZUHGBKBGSA-N 0 2 728.355 5.319 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@@H](Oc3ccc(C(C)(C)O)cc3)CC2)c2ncnn21 ZINC000163890214 562849465 /nfs/dbraw/zinc/84/94/65/562849465.db2.gz UQLHICCAXCPNNV-KWQFAZJVSA-N 0 2 660.775 6.235 1 0 KKAFLN CC[NH2+]c1ccc(OC[C@H](O)C[N@@H+](C)CC[C@@H](Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1 ZINC000169317820 562856038 /nfs/dbraw/zinc/85/60/38/562856038.db2.gz IWYTUWMBDRWLJL-SHQCIBLASA-N 0 2 502.577 6.019 1 0 KKAFLN Cc1sc(NS(=O)(=O)c2ccc3c(-c4ccc(C(F)(F)F)cc4-c4ccnn4C)cn(C)c3c2)nc1C(F)(F)F ZINC000207154100 562876645 /nfs/dbraw/zinc/87/66/45/562876645.db2.gz RZIJZEQYJDMDRR-UHFFFAOYSA-N 0 2 599.582 6.849 1 0 KKAFLN Cn1cc(-c2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3nccs3)cc21 ZINC000207151883 562876649 /nfs/dbraw/zinc/87/66/49/562876649.db2.gz GYNDRZDRTRXCFQ-UHFFFAOYSA-N 0 2 517.558 5.522 1 0 KKAFLN COc1cc(-c2cccc(F)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc21 ZINC000215514049 562877441 /nfs/dbraw/zinc/87/74/41/562877441.db2.gz ZSDUFJDDLYNXDL-UHFFFAOYSA-N 0 2 510.547 5.508 1 0 KKAFLN O=C(c1ccc(NS(=O)(=O)c2cccc3scnc32)cc1)N1CCC(O)(c2ccccc2-c2ccccc2Cl)CC1 ZINC000221276151 562878911 /nfs/dbraw/zinc/87/89/11/562878911.db2.gz KFOYPEOFKZLIJY-UHFFFAOYSA-N 0 2 604.153 6.541 1 0 KKAFLN COc1cc(Oc2ccccc2F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225122583 562880716 /nfs/dbraw/zinc/88/07/16/562880716.db2.gz USUCFLXKMXQTEP-UHFFFAOYSA-N 0 2 502.527 5.433 1 0 KKAFLN COc1cc(-c2cc(F)cc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225115749 562880720 /nfs/dbraw/zinc/88/07/20/562880720.db2.gz RAWFYRWWQUILIR-UHFFFAOYSA-N 0 2 504.518 5.446 1 0 KKAFLN COc1cc(-c2cc(F)cc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc21 ZINC000225103849 562880730 /nfs/dbraw/zinc/88/07/30/562880730.db2.gz VFHKNLPMWZUPFI-UHFFFAOYSA-N 0 2 510.547 5.508 1 0 KKAFLN Cc1cc(OCc2cnc(Oc3ccc(N(C(=O)[C@H]4CC[C@H](C)CC4)C(C)C)c(C(=O)[O-])c3)c(C(F)(F)F)c2)c2ccccc2[nH+]1 ZINC000299847924 562890119 /nfs/dbraw/zinc/89/01/19/562890119.db2.gz ZFWYCMDCWXREPK-SAIGFBBZSA-N 0 2 635.683 8.594 1 0 KKAFLN COc1ncc(-c2cc3c(ncnc3-c3ccncc3)s2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000473113420 562898837 /nfs/dbraw/zinc/89/88/37/562898837.db2.gz HBYZOWZFFQUABN-UHFFFAOYSA-N 0 2 543.552 5.644 1 0 KKAFLN CCC(=O)c1ccc2[nH]c(=NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1 ZINC000473156202 562902466 /nfs/dbraw/zinc/90/24/66/562902466.db2.gz SWYBHECUEYWLHF-UHFFFAOYSA-N 0 2 514.603 6.061 1 0 KKAFLN CCCOc1cc(=O)c2c(O)c(OCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653701097 562907513 /nfs/dbraw/zinc/90/75/13/562907513.db2.gz WPQBCUYBRTZYCY-GGXMVOPNSA-N 0 2 564.587 5.331 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=S)NC[C@@H](C)c3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000653751499 562910673 /nfs/dbraw/zinc/91/06/73/562910673.db2.gz APMKQRTVQCWVSW-XMMPIXPASA-N 0 2 561.751 7.780 1 0 KKAFLN CCCCc1[nH+]c2c(cc(-c3ccccn3)cc2C)n1Cc1cccc2c1ccn2-c1ccccc1C(=O)[O-] ZINC000653918565 562917955 /nfs/dbraw/zinc/91/79/55/562917955.db2.gz YFROUXJARXRCPF-UHFFFAOYSA-N 0 2 514.629 7.440 1 0 KKAFLN Cc1ccc(-c2c(NS(=O)(=O)c3cccc4ccccc43)ncnc2OCCOc2ncc(Br)cn2)cc1 ZINC000002002088 561680334 /nfs/dbraw/zinc/68/03/34/561680334.db2.gz PASSPONCDCRFJR-UHFFFAOYSA-N 0 2 592.475 5.416 1 0 KKAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc4ccccc4c3)ncnc2OCCOc2ncc(Br)cn2)cc1 ZINC000002002084 561680384 /nfs/dbraw/zinc/68/03/84/561680384.db2.gz FQOUOALOMZURHX-UHFFFAOYSA-N 0 2 592.475 5.416 1 0 KKAFLN CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1 ZINC000003817161 561682971 /nfs/dbraw/zinc/68/29/71/561682971.db2.gz BSYLKYWBLKSLBJ-RUZDIDTESA-N 0 2 512.027 6.957 1 0 KKAFLN O=C([O-])CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000003920898 561685793 /nfs/dbraw/zinc/68/57/93/561685793.db2.gz JTQWXNZXTRVPHN-LJAQVGFWSA-N 0 2 558.571 5.754 1 0 KKAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3cccs3)cn2)cc1 ZINC000003936233 561688683 /nfs/dbraw/zinc/68/86/83/561688683.db2.gz UYDULYFCBXEMSS-UHFFFAOYSA-N 0 2 601.754 6.527 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCC(O)CC2)nc1OCCOc1ncc(Br)cn1 ZINC000003986200 561692949 /nfs/dbraw/zinc/69/29/49/561692949.db2.gz RUOMKRIFLYCNKZ-UHFFFAOYSA-N 0 2 729.654 5.347 1 0 KKAFLN O=C1/C(=C\c2cccc(Oc3ccccc3)c2)S(=O)(=O)[C@H](c2ccccc2)N1c1ccccc1Cl ZINC000005939610 561700376 /nfs/dbraw/zinc/70/03/76/561700376.db2.gz OMXVPNHXIPSLOC-QVOHLBINSA-N 0 2 501.991 6.634 1 0 KKAFLN CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1OC ZINC000012358271 561710357 /nfs/dbraw/zinc/71/03/57/561710357.db2.gz BVMOBZXSLKAEMB-SANMLTNESA-N 0 2 507.608 6.312 1 0 KKAFLN CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1 ZINC000012358284 561710405 /nfs/dbraw/zinc/71/04/05/561710405.db2.gz RSGKRXYALRQDEK-AREMUKBSSA-N 0 2 507.608 6.312 1 0 KKAFLN CC[C@H](Cc1ccccc1)c1cc(O)c([C@@H](c2cccc(NS(=O)(=O)c3cccc4cccnc43)c2)C2CC2)c(=O)o1 ZINC000014943360 561741478 /nfs/dbraw/zinc/74/14/78/561741478.db2.gz UDNCOTKJZZVWPV-SLGOVJDISA-N 0 2 580.706 6.973 1 0 KKAFLN COC(=O)c1cccc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 ZINC000014943413 561741693 /nfs/dbraw/zinc/74/16/93/561741693.db2.gz WBZOUMUPXZAPEF-VWLOTQADSA-N 0 2 537.634 5.134 1 0 KKAFLN Oc1c(Br)c(Br)ccc1Oc1ccc(Br)cc1Br ZINC000014676781 561739840 /nfs/dbraw/zinc/73/98/40/561739840.db2.gz IANYKPWPWMDJDH-UHFFFAOYSA-N 0 2 501.794 6.235 1 0 KKAFLN O=C([O-])[C@H]1CCCN(c2cc(-c3ccc(Sc4ccc5c(c4)OCCO5)c(C(F)(F)F)c3)cc[nH+]2)C1 ZINC000018143936 561758190 /nfs/dbraw/zinc/75/81/90/561758190.db2.gz UTAAVKMLQCWSFT-SFHVURJKSA-N 0 2 516.541 5.991 1 0 KKAFLN CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(-c3[nH]cc[nH+]3)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)[O-] ZINC000025988016 561764348 /nfs/dbraw/zinc/76/43/48/561764348.db2.gz ODAJGMHJQWCVQY-OZNIXHKMSA-N 0 2 560.739 5.851 1 0 KKAFLN CCCc1[nH+]c(CN(Cc2ccccc2)C(=O)OCC(C)C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026293890 561781038 /nfs/dbraw/zinc/78/10/38/561781038.db2.gz DZSSNZFJDSULEV-UHFFFAOYSA-N 0 2 607.715 6.224 1 0 KKAFLN CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1cc(Br)c(O)c(Br)c1 ZINC000026184573 561772235 /nfs/dbraw/zinc/77/22/35/561772235.db2.gz BPBNAPMMJPPUIJ-UHFFFAOYSA-N 0 2 549.185 5.674 1 0 KKAFLN CCCc1[nH+]c(CNC(=O)C(c2ccccc2)c2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026285496 561779766 /nfs/dbraw/zinc/77/97/66/561779766.db2.gz ISSSWRVOTBACDP-UHFFFAOYSA-N 0 2 611.706 5.878 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C2CC2)nc1OCCOC(=O)Nc1ccccn1 ZINC000026293084 561780857 /nfs/dbraw/zinc/78/08/57/561780857.db2.gz JOZGLYQYYYGZBS-UHFFFAOYSA-N 0 2 633.727 6.276 1 0 KKAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000026961299 561829658 /nfs/dbraw/zinc/82/96/58/561829658.db2.gz RGAGUHBLKQOAIG-VWLOTQADSA-N 0 2 520.416 5.408 1 0 KKAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ccccc2)c1 ZINC000026995752 561833255 /nfs/dbraw/zinc/83/32/55/561833255.db2.gz WNYYYKJCROFOGD-UHFFFAOYSA-N 0 2 549.649 5.834 1 0 KKAFLN O=c1[nH]c(=O)n(C/C=C/c2cc(OCc3ccc(C(F)(F)F)cc3)cc(OCc3ccc(C(F)(F)F)cc3)c2)o1 ZINC000027097483 561838217 /nfs/dbraw/zinc/83/82/17/561838217.db2.gz FZZIBOOHFPOKRX-OWOJBTEDSA-N 0 2 566.454 6.451 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OC(=O)c1ccccc1)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000027426577 561858470 /nfs/dbraw/zinc/85/84/70/561858470.db2.gz CPUZQNCYTMEBRA-OOWIMERYSA-N 0 2 545.657 5.888 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OC(=O)c1ccccc1)CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000027426572 561858480 /nfs/dbraw/zinc/85/84/80/561858480.db2.gz CPUZQNCYTMEBRA-FKAPRUDGSA-N 0 2 545.657 5.888 1 0 KKAFLN C[C@@H](OC[C@H](c1ccccc1)N1CC[NH+](CCOCC(=O)[O-])CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027441068 561860690 /nfs/dbraw/zinc/86/06/90/561860690.db2.gz VONJODYKTRPIQC-WZONZLPQSA-N 0 2 548.524 5.262 1 0 KKAFLN CCC(=O)O[C@H](OP(=O)(C[NH2+][C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)[O-])O[C@@H](OC(=O)CC)C(C)C)C(C)C ZINC000027559079 561870091 /nfs/dbraw/zinc/87/00/91/561870091.db2.gz MRBMNWVPUDEXSG-SKTNCWGXSA-N 0 2 662.717 5.500 1 0 KKAFLN CC(C)C[C@H](NC(=O)[C@@H](CCc1ccccc1)C[P@](=O)([O-])CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1 ZINC000028230861 561909117 /nfs/dbraw/zinc/90/91/17/561909117.db2.gz RLSOYIYRBIXBNU-SKTSAMEXSA-N 0 2 730.803 5.010 1 0 KKAFLN CC(C)C[C@H](NC(=O)[C@@H](CCc1ccccc1)C[P@](=O)([O-])CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1 ZINC000028230861 561909118 /nfs/dbraw/zinc/90/91/18/561909118.db2.gz RLSOYIYRBIXBNU-SKTSAMEXSA-N 0 2 730.803 5.010 1 0 KKAFLN CC(C)c1ccccc1Sc1ccc(-c2cc[nH+]c(N3C[C@H](O)C[C@H]3C(=O)[O-])c2)cc1C(F)(F)F ZINC000028357325 561916350 /nfs/dbraw/zinc/91/63/50/561916350.db2.gz KRGAECPDXVSJPY-NQIIRXRSSA-N 0 2 502.558 6.066 1 0 KKAFLN CCOC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 ZINC000028822424 561966940 /nfs/dbraw/zinc/96/69/40/561966940.db2.gz NDUITOJEZKAZBB-LLVKDONJSA-N 0 2 535.321 5.365 1 0 KKAFLN O=C(Nc1ccc(SC(F)(F)F)cc1)c1cc2cc(Br)ccc2c(Br)c1O ZINC000028863545 561972364 /nfs/dbraw/zinc/97/23/64/561972364.db2.gz RRVXHLGDGGNMIW-UHFFFAOYSA-N 0 2 521.152 6.935 1 0 KKAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nc5cc(Cl)ccc5[nH]4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000028960790 561984153 /nfs/dbraw/zinc/98/41/53/561984153.db2.gz APBWJXHEFGHMDV-UHFFFAOYSA-N 0 2 534.956 5.426 1 0 KKAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000028960790 561984154 /nfs/dbraw/zinc/98/41/54/561984154.db2.gz APBWJXHEFGHMDV-UHFFFAOYSA-N 0 2 534.956 5.426 1 0 KKAFLN Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(CNS(=O)(=O)C(F)(F)F)cc1 ZINC000028978865 561988065 /nfs/dbraw/zinc/98/80/65/561988065.db2.gz ZYMRRMBDQNYMRR-UHFFFAOYSA-N 0 2 537.507 5.007 1 0 KKAFLN Oc1c(Br)cc(Cc2cc(Br)c(O)c(Br)c2O)c(O)c1Br ZINC000028979757 561988292 /nfs/dbraw/zinc/98/82/92/561988292.db2.gz RDBMXGBCWNDMST-UHFFFAOYSA-N 0 2 547.819 5.150 1 0 KKAFLN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[N@@H+]1CCC=C(C(=O)[O-])C1 ZINC000029346791 562016371 /nfs/dbraw/zinc/01/63/71/562016371.db2.gz ITNLJNOCMCBLCA-IMKBVMFZSA-N 0 2 702.893 5.287 1 0 KKAFLN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C[N@H+]1CCC=C(C(=O)[O-])C1 ZINC000029346791 562016373 /nfs/dbraw/zinc/01/63/73/562016373.db2.gz ITNLJNOCMCBLCA-IMKBVMFZSA-N 0 2 702.893 5.287 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)c(C/C=C(\C)CCC=C(C)C)c(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000029347934 562016621 /nfs/dbraw/zinc/01/66/21/562016621.db2.gz DOIVJLSCACGVGR-OYJRYQEDSA-N 0 2 616.663 6.400 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000029347934 562016623 /nfs/dbraw/zinc/01/66/23/562016623.db2.gz DOIVJLSCACGVGR-OYJRYQEDSA-N 0 2 616.663 6.400 1 0 KKAFLN CN(C)c1ccc(-c2nc(SCCOCCSc3ncnc4[nH]cnc43)[nH]c2-c2ccc(N(C)C)cc2)cc1 ZINC000029464607 562023837 /nfs/dbraw/zinc/02/38/37/562023837.db2.gz WFIQDVPAUBZOOG-UHFFFAOYSA-N 0 2 560.753 5.443 1 0 KKAFLN Cc1c2c(c(C)c(OCc3ccccc3)c1C)[C@@H](COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000029553982 562031671 /nfs/dbraw/zinc/03/16/71/562031671.db2.gz SVIJTQZVPOULGV-RPBOFIJWSA-N 0 2 531.674 6.419 1 0 KKAFLN COc1c(O)c(CCc2cccc(-c3c[nH]c(C4(C)CCCC4)c3)c2)c2oc(-c3ccc(O)cc3)cc(O)c-2c1=O ZINC000103533241 560050940 /nfs/dbraw/zinc/05/09/40/560050940.db2.gz SLQLEUDFKWUZIO-UHFFFAOYSA-N 0 2 550.631 6.983 1 0 biogenic,in-vitro KKAFLN COc1c(O)c2c(O)cc(-c3ccc(O)cc3)oc-2c(CCc2cccc(-c3c[nH]c(C4(C)CCCC4)c3)c2)c1=O ZINC000103533241 560050941 /nfs/dbraw/zinc/05/09/41/560050941.db2.gz SLQLEUDFKWUZIO-UHFFFAOYSA-N 0 2 550.631 6.983 1 0 biogenic,in-vitro KKAFLN COc1ccc2cc1-c1cc(ccc1O)/C=C\c1ccc(c(O)c1Cl)-c1cc(Cl)c(O)c(Cl)c1CC2 ZINC000085947359 560066265 /nfs/dbraw/zinc/06/62/65/560066265.db2.gz YHYFZZPAXLZZLU-KXFIGUGUSA-N 0 2 539.842 8.375 1 0 biogenic,in-vitro KKAFLN CC(C)Cc1cc(-c2oc3cc(O)cc(OCCC4(O)CCCCC4)c3c(=O)c2O)cc(Cc2ccccc2)c1O ZINC000085569417 560069998 /nfs/dbraw/zinc/06/99/98/560069998.db2.gz FTBUWYWLPAVVPS-UHFFFAOYSA-N 0 2 558.671 6.830 1 0 biogenic,in-vitro KKAFLN COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(-c4c(OC)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc54)c3)oc2c1 ZINC000044281600 562653203 /nfs/dbraw/zinc/65/32/03/562653203.db2.gz GDKDRQLVGXYRCW-UHFFFAOYSA-N 0 2 580.545 6.043 1 0 KKAFLN COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(-c4c(OC)cc(=O)c5c(O)cc(-c6ccc(O)cc6)oc4-5)c3)oc2c1 ZINC000044281600 562653204 /nfs/dbraw/zinc/65/32/04/562653204.db2.gz GDKDRQLVGXYRCW-UHFFFAOYSA-N 0 2 580.545 6.043 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc(=O)c-5c(O)c4O)ccc3O[C@H]2CO)ccc1OCC=C(C)C ZINC000049694816 562669782 /nfs/dbraw/zinc/66/97/82/562669782.db2.gz IFEIUFUMDATZMQ-NHZFLZHXSA-N 0 2 616.663 6.443 1 0 KKAFLN COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)c(C2=CC(C)(C)Oc3c(CC=C(C)C)cc(O)cc32)c1O ZINC000049767976 562677745 /nfs/dbraw/zinc/67/77/45/562677745.db2.gz OKBVEGJXRLVXHT-UHFFFAOYSA-N 0 2 574.626 5.955 1 0 KKAFLN C[C@H](CCCCNS(=O)(=O)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C ZINC000049808376 562686628 /nfs/dbraw/zinc/68/66/28/562686628.db2.gz LDVNOKFGFVESNJ-PGPDLQSMSA-N 0 2 507.659 5.207 1 0 KKAFLN COCC/C(SC(=O)COC)=C(\C)N(C=O)CCCCCCCCCCCCN(C=O)/C(C)=C(/CCOC)SC(=O)COC ZINC000058548251 562699117 /nfs/dbraw/zinc/69/91/17/562699117.db2.gz SRHROMPTGGIXSQ-ZUELCTOOSA-N 0 2 660.940 6.153 1 0 KKAFLN O=C([O-])C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)n3c(c4C4CCCCC4)-c4[nH+]c[nH]c4CCC3)CCCC2)cc1 ZINC000059826559 562702431 /nfs/dbraw/zinc/70/24/31/562702431.db2.gz FIUGOXFMIXUHOI-SFQUDFHCSA-N 0 2 605.739 6.804 1 0 KKAFLN CC(C)n1c[nH+]c(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)[O-])c1 ZINC000066104227 562711684 /nfs/dbraw/zinc/71/16/84/562711684.db2.gz ZRGQDLKQXUUCDI-NRFANRHFSA-N 0 2 563.869 5.048 1 0 KKAFLN CCOc1cc(C(=O)N2CCC(C[C@H]3CC(c4cccc(Br)c4)=NO3)(C(=O)NCC3CCCCC3)CC2)cc(OCC)c1OCC ZINC000072147689 562729835 /nfs/dbraw/zinc/72/98/35/562729835.db2.gz FYWTWEYVNNYEQY-GDLZYMKVSA-N 0 2 698.699 7.147 3 0 KKAFLN COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(S(=O)(=O)c2cccc3c2cccc3N(C)C)CC1 ZINC000072148951 562729998 /nfs/dbraw/zinc/72/99/98/562729998.db2.gz RINXQDUPDMEAJJ-UHFFFAOYSA-N 0 2 685.293 6.403 1 0 KKAFLN CC(C)[N@@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[O-])cc(C(F)(F)F)c3CCC(=O)Nc3ccc(Cl)cc3)sc2C1 ZINC000073166342 562734502 /nfs/dbraw/zinc/73/45/02/562734502.db2.gz JARYTXGULREKGW-UHFFFAOYSA-N 0 2 595.043 6.104 1 0 KKAFLN CC(C)[N@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[O-])cc(C(F)(F)F)c3CCC(=O)Nc3ccc(Cl)cc3)sc2C1 ZINC000073166342 562734503 /nfs/dbraw/zinc/73/45/03/562734503.db2.gz JARYTXGULREKGW-UHFFFAOYSA-N 0 2 595.043 6.104 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000073198488 562735736 /nfs/dbraw/zinc/73/57/36/562735736.db2.gz WMGJGWKGRCCRQX-UHFFFAOYSA-N 0 2 591.708 6.700 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccc(C)cc3)ccc2c1 ZINC000073296078 562737686 /nfs/dbraw/zinc/73/76/86/562737686.db2.gz HMSLGOKXIPFSNC-YTTGMZPUSA-N 0 2 583.710 6.999 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3cccc(Cl)c3)ccc2c1 ZINC000073312475 562737885 /nfs/dbraw/zinc/73/78/85/562737885.db2.gz HBFYNAWTDNJGSA-HKBQPEDESA-N 0 2 604.128 7.344 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccc(Cl)c(Cl)c3)ccc2c1 ZINC000082186041 562742357 /nfs/dbraw/zinc/74/23/57/562742357.db2.gz MQEWXLXNPFYGFW-HKBQPEDESA-N 0 2 638.573 7.998 1 0 KKAFLN CSc1ccc(/C=C2\N=C(c3ccccc3)N(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3-c3nc4ccccc4[nH]3)C2=O)cc1 ZINC000082196686 562742766 /nfs/dbraw/zinc/74/27/66/562742766.db2.gz ABXXNGNVPYECNJ-QNGOZBTKSA-N 0 2 667.405 8.540 1 0 KKAFLN CC(C)=CCC1(CC=C(C)C)C(=O)[C@@](O)(CC(C)=O)C(=O)c2oc3cc4c(c(=O)c-3c(O)c21)C=CC(C)(C)O4 ZINC000084603940 562744214 /nfs/dbraw/zinc/74/42/14/562744214.db2.gz VDCUEILRTFTERJ-WJOKGBTCSA-N 0 2 534.605 5.109 1 0 KKAFLN Cn1cc(-c2c3n(c(=O)c(C[NH+]4CCOCC4)c2COc2cccc4ccccc42)[C@H](C(=O)[O-])CS3)c2ccccc21 ZINC000084652104 562746406 /nfs/dbraw/zinc/74/64/06/562746406.db2.gz LWRXSBFBICPPLQ-NDEPHWFRSA-N 0 2 581.694 5.303 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6)cc(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000095536767 562754100 /nfs/dbraw/zinc/75/41/00/562754100.db2.gz VVMJPLHVXLEJDP-IKCXEYKWSA-N 0 2 815.615 7.095 1 0 KKAFLN CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000095552091 562760583 /nfs/dbraw/zinc/76/05/83/562760583.db2.gz CNDRFBYUKZJJLP-QKDODKLFSA-N 0 2 601.681 6.120 1 0 KKAFLN COc1c2c(c(-c3c4c(c(OC)c(Br)c3COC(=O)c3ccccc3)OCO4)c(COC(=O)c3ccccc3)c1Br)OCO2 ZINC000095551626 562760359 /nfs/dbraw/zinc/76/03/59/562760359.db2.gz SSKRJGPPXOTOJP-UHFFFAOYSA-N 0 2 728.342 7.067 1 0 KKAFLN CSc1ccc(OP(=O)(Oc2ccc(SC)cc2)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)CNC(=O)OCc2ccccc2)C(C)C)cc1 ZINC000095552140 562760601 /nfs/dbraw/zinc/76/06/01/562760601.db2.gz KRCITMCHVHYNPU-UTEPBPJZSA-N 0 2 713.859 7.433 1 0 KKAFLN O=c1cc(-c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)oc2cc(OC[C@@H](O)CN3CCN(c4ccccc4)CC3)ccc12 ZINC000095552992 562760800 /nfs/dbraw/zinc/76/08/00/562760800.db2.gz ZAUPBIXKDGSHCS-DHUJRADRSA-N 0 2 668.790 7.180 1 0 KKAFLN C/C(=C\Cc1c(O)cc2oc(-c3ccc(O)cc3)cc(O)c-2c1=O)COC(=O)C=Cc1ccc(O)cc1 ZINC000095554994 562761429 /nfs/dbraw/zinc/76/14/29/562761429.db2.gz NYGXCBFMYAYWBX-QXJXBUPOSA-N 0 2 500.503 5.028 1 0 KKAFLN Cc1cc(C)c(Nc2nc(NCCCCCNc3nc(Nc4c(C)cc(C)cc4C)nc(Nc4c(C)cc(C)cc4C)n3)nc(Nc3c(C)cc(C)cc3C)n2)c(C)c1 ZINC000095560633 562763087 /nfs/dbraw/zinc/76/30/87/562763087.db2.gz HGXATCHKSBRNGS-UHFFFAOYSA-N 0 2 793.081 11.426 1 0 KKAFLN Cc1cccc(C)c1NC(=O)[C@H](c1ccc(C(F)(F)F)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21 ZINC000095568797 562766872 /nfs/dbraw/zinc/76/68/72/562766872.db2.gz FELLIWPCCGBPGA-SANMLTNESA-N 0 2 517.507 6.520 3 0 KKAFLN Nc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)[N-]c3cccnn3)cc2Cl)cc[nH+]1 ZINC000095585337 562773550 /nfs/dbraw/zinc/77/35/50/562773550.db2.gz JFGMZYJALNKHMD-UHFFFAOYSA-N 0 2 506.346 5.160 1 0 KKAFLN COc1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2Cc2c(c4ccccc4n2C)C3)cc1 ZINC000095586674 562774019 /nfs/dbraw/zinc/77/40/19/562774019.db2.gz DHLYUUHJSLPIIO-UHFFFAOYSA-N 0 2 558.679 5.877 1 0 KKAFLN CCCCCC(=O)[C@H](c1c(O)c(CC=C(C)C)c(O)c(C(C)=O)c1O)c1c(O)c(CC)c(C)oc1=O ZINC000095591373 562775626 /nfs/dbraw/zinc/77/56/26/562775626.db2.gz MLHCHYFNKPHMMY-OAQYLSRUSA-N 0 2 500.588 5.326 1 0 KKAFLN CCCCc1nc(Cl)c([C@H]2CC(c3cc(Cl)sc3Cl)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000095593439 562776222 /nfs/dbraw/zinc/77/62/22/562776222.db2.gz BVCJOQGIENLURA-QGZVFWFLSA-N 0 2 571.386 8.907 1 0 KKAFLN C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc2ccccc2-c2c3ccccc3n(C)c2C1=O ZINC000095603802 562780727 /nfs/dbraw/zinc/78/07/27/562780727.db2.gz VJARKWPJXPJMID-UETOGOEVSA-N 0 2 610.176 5.177 1 0 KKAFLN COc1ccc(C(=O)Cn2c(=O)c3cc(C4CC4)sc3n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3F)c2=O)cc1 ZINC000096169964 562790936 /nfs/dbraw/zinc/79/09/36/562790936.db2.gz UHRONPPFACYWJT-UHFFFAOYSA-N 0 2 624.650 5.604 1 0 KKAFLN CCCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1F)c(=O)n(CC(=O)c1ccc(OC)cc1)c2=O ZINC000096169989 562791017 /nfs/dbraw/zinc/79/10/17/562791017.db2.gz CJBCXDUFVZNUHD-UHFFFAOYSA-N 0 2 626.666 5.266 1 0 KKAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(CC(=O)c1ccc(Cl)s1)c2=O ZINC000096169984 562791030 /nfs/dbraw/zinc/79/10/30/562791030.db2.gz CIYMNWNALSVSHM-UHFFFAOYSA-N 0 2 605.097 5.444 1 0 KKAFLN CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CCOC(C)(C)C2)c2nc(C)nn21 ZINC000096178258 562792568 /nfs/dbraw/zinc/79/25/68/562792568.db2.gz MWAHGVJGCAYJQF-QHCPKHFHSA-N 0 2 568.678 5.273 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n(C2CCC(OC[C@@H](C)O)CC2)c2ccnn21 ZINC000096178388 562792637 /nfs/dbraw/zinc/79/26/37/562792637.db2.gz FVRLNNYIBSGEGW-QUVATAORSA-N 0 2 601.679 5.070 1 0 KKAFLN CCN(CC)C(=O)[C@H](c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1 ZINC000096272896 562794318 /nfs/dbraw/zinc/79/43/18/562794318.db2.gz HHXQMLIHQFHIJU-AREMUKBSSA-N 0 2 521.637 5.943 1 0 KKAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(CC)C(=O)Nc2ccccc2)c[nH+]1 ZINC000096273516 562794572 /nfs/dbraw/zinc/79/45/72/562794572.db2.gz SECAAPFNALWADD-VWLOTQADSA-N 0 2 589.697 5.084 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3c(Cl)cccc3Cl)c1)C1CC1)CCCCCC2 ZINC000100764168 562807727 /nfs/dbraw/zinc/80/77/27/562807727.db2.gz OFWXUBNZTUCUEL-HSZRJFAPSA-N 0 2 548.488 6.654 1 0 KKAFLN C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(C)CC1)c1cc(Br)c(O)c(Br)c1 ZINC000118199341 562830220 /nfs/dbraw/zinc/83/02/20/562830220.db2.gz VLYSMVBTVAWJAR-ZDUSSCGKSA-N 0 2 579.255 5.987 1 0 KKAFLN CCCOC(=O)C(=Cc1ccc(OC)cc1OC)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103216562 562817142 /nfs/dbraw/zinc/81/71/42/562817142.db2.gz IHMSIUVHOIVXPC-CSJROMOCSA-N 0 2 547.629 5.884 1 0 KKAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)c1ncc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)s1 ZINC000103238258 562819140 /nfs/dbraw/zinc/81/91/40/562819140.db2.gz JJLVIWVJQFULQY-VWLOTQADSA-N 0 2 564.522 6.358 1 0 KKAFLN COc1ncc(-c2ccc3nc(N)c(-c4ccc(N5CCOCC5)cc4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000103264467 562821922 /nfs/dbraw/zinc/82/19/22/562821922.db2.gz FFFQPROXASWICG-UHFFFAOYSA-N 0 2 603.651 5.470 1 0 KKAFLN Cc1cccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc3cccc(C)c3)n2)c1 ZINC000103289853 562824113 /nfs/dbraw/zinc/82/41/13/562824113.db2.gz UMMZGOYQWINZFL-UHFFFAOYSA-N 0 2 548.788 7.519 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6Cl)cc(=O)c-5c(O)c4O)ccc3O[C@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl ZINC000150537524 562844007 /nfs/dbraw/zinc/84/40/07/562844007.db2.gz XDGDPJLHUMZQBN-ROUMXBAISA-N 0 2 884.505 8.402 1 0 KKAFLN O=C1[C@@H]2ON=C(c3ccc(Cl)cc3Cl)C2=C(O)N1c1ccc(Cc2ccc(N3C(=O)[C@H]4ON=C(c5ccc(Cl)cc5Cl)C4=C3O)cc2)cc1 ZINC000150544966 562844376 /nfs/dbraw/zinc/84/43/76/562844376.db2.gz UCPGBHKMEXUHFR-AKAXLSRLSA-N 0 2 734.379 6.476 1 0 KKAFLN Cc1cc(C)c(C2=NO[C@H]3C(=O)N(c4ccc(Cc5ccc(N6C(=O)[C@H]7ON=C(c8c(C)cc(C)cc8C)C7=C6O)cc5)cc4)C(O)=C23)c(C)c1 ZINC000150574521 562845220 /nfs/dbraw/zinc/84/52/20/562845220.db2.gz IVEPZRSQVKYTIY-HNBWCEFUSA-N 0 2 680.761 5.713 1 0 KKAFLN Clc1ccc(-c2coc(Nc3cc(-c4ccc(Cl)cc4)n(-c4nc(-c5ccc(Cl)cc5)cs4)n3)n2)cc1 ZINC000169350091 562862723 /nfs/dbraw/zinc/86/27/23/562862723.db2.gz KHABMXASKUFKFG-UHFFFAOYSA-N 0 2 564.885 9.022 1 0 KKAFLN CCO[C@H](CNC(=O)c1[nH]c(Br)c(Br)c1Br)c1cc(Br)c(O)c(Br)c1 ZINC000169352639 562863181 /nfs/dbraw/zinc/86/31/81/562863181.db2.gz XCSKFROGGVIQPX-SECBINFHSA-N 0 2 668.800 6.040 1 0 KKAFLN COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)CCNC(=O)[C@@H](c2nc3ccc(-c4ccccc4)cc3s2)S(C)(=O)=O)cc1 ZINC000222118003 562879657 /nfs/dbraw/zinc/87/96/57/562879657.db2.gz LSZOHVWEPVRROO-YTTGMZPUSA-N 0 2 693.869 5.215 1 0 KKAFLN COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)CCNC(=O)C(c2nc3ccc(-c4ccccc4)cc3s2)S(C)(=O)=O)cc1 ZINC000222118003 562879658 /nfs/dbraw/zinc/87/96/58/562879658.db2.gz LSZOHVWEPVRROO-YTTGMZPUSA-N 0 2 693.869 5.215 1 0 KKAFLN O=S(=O)(Nc1ccncn1)c1ccc2c(cccc2-c2ccc(C(F)(F)F)cc2-c2ccncc2)c1 ZINC000225040245 562880649 /nfs/dbraw/zinc/88/06/49/562880649.db2.gz GMBGBVQCLOXDBB-UHFFFAOYSA-N 0 2 506.509 6.178 1 0 KKAFLN O=S(=O)(Nc1ccncn1)c1ccc2c(ccnc2-c2ccc(C(F)(F)F)cc2-c2ccncc2)c1 ZINC000225042013 562880690 /nfs/dbraw/zinc/88/06/90/562880690.db2.gz AIQDKKSXGFVAQJ-UHFFFAOYSA-N 0 2 507.497 5.573 1 0 KKAFLN COc1cc(-c2cc(F)cc(Cl)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225092851 562880755 /nfs/dbraw/zinc/88/07/55/562880755.db2.gz DYBHNIDJCYVFIO-UHFFFAOYSA-N 0 2 520.973 5.961 1 0 KKAFLN CN(C)c1ccc(-c2ccc(Cn3c(CC4(C(=O)[O-])CCCC4)nc4cc(OCc5ccc6ccccc6n5)ccc43)cc2)c[nH+]1 ZINC000226138159 562881049 /nfs/dbraw/zinc/88/10/49/562881049.db2.gz CHHVCDJGLQDIQX-UHFFFAOYSA-N 0 2 611.746 7.527 1 0 KKAFLN O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccc(-c2cn(C3CCCCC3)nn2)cc1O)c1ccc(-c2cn(C3CCCCC3)nn2)cc1O ZINC000299860653 562892996 /nfs/dbraw/zinc/89/29/96/562892996.db2.gz GXVXXCWSEKFPDJ-UHFFFAOYSA-N 0 2 808.554 9.820 1 0 KKAFLN COc1ncc(-c2cc3c(ncnc3-c3ccncc3)s2)cc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000473121575 562899442 /nfs/dbraw/zinc/89/94/42/562899442.db2.gz PVRCMSRKSNSFMD-UHFFFAOYSA-N 0 2 516.029 5.340 1 0 KKAFLN CN(C)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(F)c(Cl)ccc2-n2cnnn2)[C@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)c[nH+]1 ZINC000473220788 562904189 /nfs/dbraw/zinc/90/41/89/562904189.db2.gz XQEDLYPFZCZRQJ-YFLQASRXSA-N 0 2 667.101 5.059 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc(=O)c-5c(O)c4OCc4ccccc4)ccc3O[C@@H]2CO)ccc1O ZINC000653687478 562906563 /nfs/dbraw/zinc/90/65/63/562906563.db2.gz SNXNJCHNDFOVAZ-BLPFIKBVSA-N 0 2 660.675 6.911 1 0 KKAFLN CCCOc1cc(=O)c2c(O)c(OCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653701100 562907471 /nfs/dbraw/zinc/90/74/71/562907471.db2.gz WPQBCUYBRTZYCY-WNJJXGMVSA-N 0 2 564.587 5.331 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)N[C@H](COC)c3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000653763552 562911499 /nfs/dbraw/zinc/91/14/99/562911499.db2.gz NGPSRLHASDZZFZ-SSEXGKCCSA-N 0 2 561.682 6.828 1 0 KKAFLN COc1cc(-c2coc3cc(OCc4ccccc4)c(OC)c(=O)c-3c2O)cc(OCc2ccccc2)c1OC ZINC000003198802 561681590 /nfs/dbraw/zinc/68/15/90/561681590.db2.gz BDFCYBFDARSRDM-UHFFFAOYSA-N 0 2 540.568 6.349 3 0 in-vitro KKAFLN O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(-c2nc(=O)o[nH]2)c1 ZINC000003915922 561684929 /nfs/dbraw/zinc/68/49/29/561684929.db2.gz DGKMBNVRIZTNTK-UHFFFAOYSA-N 0 2 570.650 5.367 1 0 KKAFLN CCCc1cc(Oc2ccc(Cl)c(Cl)c2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1 ZINC000003917652 561685226 /nfs/dbraw/zinc/68/52/26/561685226.db2.gz SXOUCNMFIUAZNE-VWLOTQADSA-N 0 2 546.472 7.610 1 0 KKAFLN COc1ccccc1N1CC[NH+](CCCOc2cc(C(=O)c3cn(CCCC(=O)[O-])c4ccccc34)ccc2OCc2ccccc2)CC1 ZINC000003929323 561687150 /nfs/dbraw/zinc/68/71/50/561687150.db2.gz CQYJBRAZFUVJRS-UHFFFAOYSA-N 0 2 661.799 6.916 1 0 KKAFLN CCCc1nc2c(cc(-c3ccccc3)cc2C)n1CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)OC ZINC000003940103 561689192 /nfs/dbraw/zinc/68/91/92/561689192.db2.gz MARBDPRGPCDNDA-AREMUKBSSA-N 0 2 557.672 5.724 1 0 KKAFLN O=C1/C(=C\c2cccc(Oc3ccccc3)c2)S(=O)(=O)[C@@H](c2ccccc2)N1c1cccc(Cl)c1 ZINC000005939609 561700380 /nfs/dbraw/zinc/70/03/80/561700380.db2.gz ZJQDOCYIHFPWRR-IAOUMNOZSA-N 0 2 501.991 6.634 1 0 KKAFLN CCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1 ZINC000012358487 561710383 /nfs/dbraw/zinc/71/03/83/561710383.db2.gz XFDVNAHBJNVLAA-SSEXGKCCSA-N 0 2 545.701 7.961 1 0 KKAFLN CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1 ZINC000012358489 561710567 /nfs/dbraw/zinc/71/05/67/561710567.db2.gz AHEXZGKRUXYNQR-WJOKGBTCSA-N 0 2 553.680 7.970 1 0 KKAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2ccc(C(F)(F)F)cc2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000013446870 561713218 /nfs/dbraw/zinc/71/32/18/561713218.db2.gz YDHFSOQIWXLFFJ-VWLOTQADSA-N 0 2 519.523 5.120 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(NCc2cn(CC3CCCCC3)c[nH+]2)cc1-c1ccccc1)C(=O)[O-] ZINC000013533166 561717760 /nfs/dbraw/zinc/71/77/60/561717760.db2.gz XMFQUUSWOYZDFL-MHZLTWQESA-N 0 2 520.699 5.679 1 0 KKAFLN CCCc1cc(Oc2ccc(C(C)(C)C)cc2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1 ZINC000013537362 561718018 /nfs/dbraw/zinc/71/80/18/561718018.db2.gz LMAJEKVRQYZKMQ-MUUNZHRXSA-N 0 2 533.690 7.601 1 0 KKAFLN C/C(=C\[C@H](C)n1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 ZINC000013558138 561719181 /nfs/dbraw/zinc/71/91/81/561719181.db2.gz ZOBRSOCMGBFNJL-GOFCXVBSSA-N 0 2 501.461 5.355 1 0 KKAFLN CCCCc1[nH+]c2cc(NC(=O)NC3CCCCC3)ccc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013732039 561725285 /nfs/dbraw/zinc/72/52/85/561725285.db2.gz RRCSMDMRTYTELL-UHFFFAOYSA-N 0 2 524.665 7.247 1 0 KKAFLN CCCCc1[nH+]cc(/C=C2\C(=O)N(CCCC)C(=O)N2Cc2cccs2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000013743401 561726480 /nfs/dbraw/zinc/72/64/80/561726480.db2.gz GZLUZVHIHGZGIG-LFVJCYFKSA-N 0 2 520.655 5.639 1 0 KKAFLN CC[C@@H](Cc1ccccc1)c1cc(O)c([C@@H](c2cccc(NS(=O)(=O)c3cccc4cccnc43)c2)C2CC2)c(=O)o1 ZINC000014943359 561741455 /nfs/dbraw/zinc/74/14/55/561741455.db2.gz UDNCOTKJZZVWPV-GTYOFVGBSA-N 0 2 580.706 6.973 1 0 KKAFLN CCC[C@H](c1cccc(NS(=O)(=O)c2cccc3cccnc32)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000014943449 561741701 /nfs/dbraw/zinc/74/17/01/561741701.db2.gz UJHPSSIRIQYFHE-HSZRJFAPSA-N 0 2 532.662 6.285 1 0 KKAFLN Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(CNC(=O)Nc5ccccc5)c4)c3O)cc2[nH+]1 ZINC000014953828 561746749 /nfs/dbraw/zinc/74/67/49/561746749.db2.gz XFBXDMPFSILBFK-UHFFFAOYSA-N 0 2 507.550 5.134 1 0 KKAFLN CC[C@@H](c1cc(Br)c(O)c(Br)c1)[C@@H](CC)c1cc(Br)c(O)c(Br)c1 ZINC000025965684 561763152 /nfs/dbraw/zinc/76/31/52/561763152.db2.gz DQKVXTQTHINZKZ-RYUDHWBXSA-N 0 2 585.956 7.835 1 0 KKAFLN C/C(=C\Cn1oc(=O)[nH]c1=O)c1ccc2oc(Cc3nc(-c4ccc(C(F)(F)F)cc4)oc3C)cc2c1 ZINC000025969127 561763249 /nfs/dbraw/zinc/76/32/49/561763249.db2.gz GMGUXXXAULOBRH-NTEUORMPSA-N 0 2 511.456 5.552 1 0 KKAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C(=C/Cn2oc(=O)[nH]c2=O)C2CCCCC2)c1 ZINC000025970628 561763277 /nfs/dbraw/zinc/76/32/77/561763277.db2.gz NFKIAGHCEOESJC-ZVHZXABRSA-N 0 2 555.553 6.355 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2cccs2)nc1OCCOC(=O)Nc1ccccn1 ZINC000026293079 561780861 /nfs/dbraw/zinc/78/08/61/561780861.db2.gz VVOGFCYZFAKNMH-UHFFFAOYSA-N 0 2 675.789 7.127 1 0 KKAFLN CCOP(=O)(OCC)C(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)P(=O)(OCC)OCC ZINC000026401226 561788314 /nfs/dbraw/zinc/78/83/14/561788314.db2.gz RVGHKHGPYXZSOD-UHFFFAOYSA-N 0 2 617.548 5.112 1 0 KKAFLN CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O ZINC000026575971 561799670 /nfs/dbraw/zinc/79/96/70/561799670.db2.gz OPEJPGFUAUVSRU-VLSBCVGOSA-N 0 2 638.805 6.189 1 0 KKAFLN Cc1nc2sccn2c(=O)c1CCN1CC[NH+]([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026668704 561811780 /nfs/dbraw/zinc/81/17/80/561811780.db2.gz BZFNKUVKRNSKNV-RSXGOPAZSA-N 0 2 523.077 5.294 1 0 KKAFLN CCOC(=O)[C@@H](CC(C)C)NC(=O)O[C@]1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1 ZINC000026828173 561822354 /nfs/dbraw/zinc/82/23/54/561822354.db2.gz AGWINCPCXUTIHM-AYAMJOBCSA-N 0 2 691.730 5.560 1 0 KKAFLN CCCc1sc(NS(=O)(=O)/C=C/c2ccc(C(F)(F)F)cc2)nc1-c1ccc(-c2ccccc2)cc1 ZINC000026938713 561827933 /nfs/dbraw/zinc/82/79/33/561827933.db2.gz VMOVWQJCIXPFMW-ISLYRVAYSA-N 0 2 528.621 7.861 1 0 KKAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2CCC23CC4CC(CC(C4)C2)C3)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000026975214 561830859 /nfs/dbraw/zinc/83/08/59/561830859.db2.gz VSYNLPAHAJWVSF-NGYFYKNKSA-N 0 2 523.677 5.660 1 0 KKAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOCc2ccccc2)c1 ZINC000026994136 561832887 /nfs/dbraw/zinc/83/28/87/561832887.db2.gz XKTCCADJZOHYNA-UHFFFAOYSA-N 0 2 563.676 5.971 1 0 KKAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2nccs2)c1 ZINC000027077299 561834342 /nfs/dbraw/zinc/83/43/42/561834342.db2.gz PCSOOCRUFAOYIE-UHFFFAOYSA-N 0 2 556.666 5.290 1 0 KKAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1 ZINC000027078819 561834655 /nfs/dbraw/zinc/83/46/55/561834655.db2.gz PSCRAVTXPHMMAT-UHFFFAOYSA-N 0 2 610.412 5.282 1 0 KKAFLN CCCC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000027430394 561859212 /nfs/dbraw/zinc/85/92/12/561859212.db2.gz ZFRCSMMBLAERFG-DFHRPNOPSA-N 0 2 511.640 5.374 1 0 KKAFLN CCCC[C@H](O[P@](=O)([O-])CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1c[nH+]c(C)nc1N)[C@@H](C)CC ZINC000027553014 561868512 /nfs/dbraw/zinc/86/85/12/561868512.db2.gz KFDDSLXXEXBNTO-NLVSJJSZSA-N 0 2 744.915 5.114 1 0 KKAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(-c3ccccn3)nc2OCCOc2ncc(Br)cn2)cc1 ZINC000027978969 561891431 /nfs/dbraw/zinc/89/14/31/561891431.db2.gz CILITEGULAWVQL-UHFFFAOYSA-N 0 2 675.609 6.623 1 0 KKAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3ccccn3)cn2)cc1 ZINC000028103162 561901950 /nfs/dbraw/zinc/90/19/50/561901950.db2.gz YAPUFQGPVLJLBL-UHFFFAOYSA-N 0 2 596.713 5.860 1 0 KKAFLN CC(C)(C)OC(=O)c1sc(C(C)(C)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)nc1-c1ccccc1 ZINC000028106564 561902298 /nfs/dbraw/zinc/90/22/98/561902298.db2.gz IWFVOHXVHVSHGY-UHFFFAOYSA-N 0 2 559.475 5.632 1 0 KKAFLN COc1ccc([C@H](c2c(O)cc3oc(-c4ccccc4)cc(O)c-3c2=O)c2ccc(C(C)C)cc(=O)c2O)cc1 ZINC000028220850 561907266 /nfs/dbraw/zinc/90/72/66/561907266.db2.gz NITWTRKENZMDSS-LJAQVGFWSA-N 0 2 536.580 6.249 1 0 KKAFLN Cc1nc(-c2c(Cl)cc(Cl)cc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1 ZINC000028822434 561966978 /nfs/dbraw/zinc/96/69/78/561966978.db2.gz JBTKHVZFFYJONU-SNVBAGLBSA-N 0 2 545.320 5.546 1 0 KKAFLN CCc1ccc(CCOc2cc3c(cc2OC)-c2[nH]nc(-c4ccc(-c5ccc(O)cc5)cc4)c2C3)nc1 ZINC000028952743 561982245 /nfs/dbraw/zinc/98/22/45/561982245.db2.gz JEVGZWNOZXXJPR-UHFFFAOYSA-N 0 2 503.602 6.608 1 0 KKAFLN CCc1ccc(CCOc2cc3c(cc2OC)-c2n[nH]c(-c4ccc(-c5ccc(O)cc5)cc4)c2C3)nc1 ZINC000028952743 561982247 /nfs/dbraw/zinc/98/22/47/561982247.db2.gz JEVGZWNOZXXJPR-UHFFFAOYSA-N 0 2 503.602 6.608 1 0 KKAFLN O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3[nH]cc(CCCCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028977869 561987431 /nfs/dbraw/zinc/98/74/31/561987431.db2.gz ZHOJVBCBTIUSRX-VSGBNLITSA-N 0 2 660.740 5.987 1 0 KKAFLN O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3[nH]cc(CCCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028977846 561987456 /nfs/dbraw/zinc/98/74/56/561987456.db2.gz YFHWQULUZNBZKU-KAYWLYCHSA-N 0 2 646.713 5.597 1 0 KKAFLN O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(F)c3)c3[nH]cc(CCCCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028978103 561987580 /nfs/dbraw/zinc/98/75/80/561987580.db2.gz CKXJADBCEBWSHG-VSGBNLITSA-N 0 2 610.733 5.108 1 0 KKAFLN CCOc1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 ZINC000029129282 562001848 /nfs/dbraw/zinc/00/18/48/562001848.db2.gz DZASLXXZYIZLCE-LLVKDONJSA-N 0 2 507.311 5.587 1 0 KKAFLN CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])N(Cc1c[nH+]cn1C)S(=O)(=O)c1ccccc1 ZINC000029232704 562009390 /nfs/dbraw/zinc/00/93/90/562009390.db2.gz KCGKTDGTUPTPRX-DSXNNPQHSA-N 0 2 660.881 6.601 1 0 KKAFLN CCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1 ZINC000029478430 562026773 /nfs/dbraw/zinc/02/67/73/562026773.db2.gz XKNMPXLJYWBFDU-SSEXGKCCSA-N 0 2 545.701 7.961 1 0 KKAFLN CCCc1cc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1 ZINC000029482408 562027663 /nfs/dbraw/zinc/02/76/63/562027663.db2.gz VXPMRWMAUGDZCC-SANMLTNESA-N 0 2 570.689 5.675 1 0 KKAFLN CC(C)(c1cc(Br)c(O)c(I)c1)c1cc(Br)c(O)c(I)c1 ZINC000033357346 562037222 /nfs/dbraw/zinc/03/72/22/562037222.db2.gz TWZVBMXTDSNZLS-UHFFFAOYSA-N 0 2 637.875 6.158 1 0 KKAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4cnc(-c5ccccc5)o4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802390 562041915 /nfs/dbraw/zinc/04/19/15/562041915.db2.gz HKBSSSQFZVTLRZ-UHFFFAOYSA-N 0 2 527.533 5.551 1 0 KKAFLN O=c1nc(-c2ccc(OC[C@H](COCCCCc3ccccc3)OCCCCc3ccccc3)cc2)[nH]o1 ZINC000035325189 562045240 /nfs/dbraw/zinc/04/52/40/562045240.db2.gz MUZUONAGBCKECO-LJAQVGFWSA-N 0 2 516.638 6.269 1 0 KKAFLN COc1cc(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)ccc1OCc1ccccc1 ZINC000036349249 562057915 /nfs/dbraw/zinc/05/79/15/562057915.db2.gz JJCRBJIDRBAGOY-AEVILUGTSA-N 0 2 545.682 6.110 1 0 KKAFLN O=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c1ccc1ccccc21 ZINC000037858365 562061902 /nfs/dbraw/zinc/06/19/02/562061902.db2.gz KXYNIHYORNUIPQ-UHFFFAOYSA-N 0 2 683.972 7.763 1 0 KKAFLN CCC(=O)N[C@@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O ZINC000040390824 562073533 /nfs/dbraw/zinc/07/35/33/562073533.db2.gz XTOLJIORQZGPMC-JSVDNDDVSA-N 0 2 502.455 5.112 1 0 KKAFLN C[C@H]1COc2c(NCc3ccc(NC(=O)Nc4ccccc4)cc3)c(F)cc3c(=O)c(C(=O)O)cn1c32 ZINC000040393232 562073928 /nfs/dbraw/zinc/07/39/28/562073928.db2.gz PSSLCVRCOSBDAA-HNNXBMFYSA-N 0 2 502.502 5.048 1 0 KKAFLN COc1cc(O)c2c(=O)cc(-c3ccc(Oc4c(OC)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)cc3)oc2c1 ZINC000085995105 560062993 /nfs/dbraw/zinc/06/29/93/560062993.db2.gz KUDGJZIZWNACSL-UHFFFAOYSA-N 0 2 566.518 6.160 1 0 biogenic,in-vitro KKAFLN COc1cc(=O)c2c(O)cc(-c3ccc(Oc4c(OC)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)cc3)oc-2c1 ZINC000085995105 560062995 /nfs/dbraw/zinc/06/29/95/560062995.db2.gz KUDGJZIZWNACSL-UHFFFAOYSA-N 0 2 566.518 6.160 1 0 biogenic,in-vitro KKAFLN Oc1ccc2cc1-c1cc(ccc1O)CCc1c(Cl)c(O)c(Cl)cc1-c1ccc(c(Cl)c1O)/C=C\2 ZINC000085947357 560066245 /nfs/dbraw/zinc/06/62/45/560066245.db2.gz YRJIHLSUELLWET-KTAJNNJTSA-N 0 2 525.815 8.072 1 0 biogenic,in-vitro KKAFLN CC(C)Cc1cc(-c2oc3cc(O)cc(OCc4cccc(O)c4)c3c(=O)c2O)cc(Cc2ccccc2)c1O ZINC000085569450 560069861 /nfs/dbraw/zinc/06/98/61/560069861.db2.gz ILIWSLATLCYNLZ-UHFFFAOYSA-N 0 2 538.596 6.651 1 0 biogenic,in-vitro KKAFLN COc1ccc(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2Cl)cc1 ZINC000043060473 562645176 /nfs/dbraw/zinc/64/51/76/562645176.db2.gz HGAIPXFJPBUUBY-UHFFFAOYSA-N 0 2 513.065 7.155 1 0 KKAFLN COc1c(Br)cc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1Br ZINC000044352352 562655086 /nfs/dbraw/zinc/65/50/86/562655086.db2.gz JHQGOPADMKBPJH-UHFFFAOYSA-N 0 2 558.846 5.703 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@H]2COC(=O)c2cccc(Cl)c2)ccc1O ZINC000049694832 562669790 /nfs/dbraw/zinc/66/97/90/562669790.db2.gz LJTPOGJBTKOYFA-YZNIXAGQSA-N 0 2 618.978 5.683 1 0 KKAFLN O=c1cc(O)n(-c2ccc(-n3c(=O)c4cc(Br)cc(Br)c4nc3-c3ccccc3)cc2)[nH]1 ZINC000058599310 562700822 /nfs/dbraw/zinc/70/08/22/562700822.db2.gz GOYZBFZYBDZQGE-UHFFFAOYSA-N 0 2 554.198 5.186 1 0 KKAFLN CC(C)(C)C(=O)OC[C@H](CNC(=O)Cc1cc(Cl)c(O)c(Cl)c1)Cc1ccc(C(C)(C)C)cc1 ZINC000064448779 562705529 /nfs/dbraw/zinc/70/55/29/562705529.db2.gz QGNTYSFKRYRJPG-IBGZPJMESA-N 0 2 508.486 6.103 1 0 KKAFLN O=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccc(Cl)c(Cl)c1 ZINC000064527364 562706903 /nfs/dbraw/zinc/70/69/03/562706903.db2.gz MZKFOUXKXOJHJH-UHFFFAOYSA-N 0 2 568.530 5.797 1 0 KKAFLN C[N@@H+]1CCc2nc(C(=O)Nc3cc(OCC(C)(C)C(=O)[O-])ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000071329599 562718933 /nfs/dbraw/zinc/71/89/33/562718933.db2.gz KUQBXGLLGAHXPB-UHFFFAOYSA-N 0 2 582.082 5.260 1 0 KKAFLN C[N@H+]1CCc2nc(C(=O)Nc3cc(OCC(C)(C)C(=O)[O-])ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000071329599 562718934 /nfs/dbraw/zinc/71/89/34/562718934.db2.gz KUQBXGLLGAHXPB-UHFFFAOYSA-N 0 2 582.082 5.260 1 0 KKAFLN Cn1c2cc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)[O-])cc3)ccc2c(C2CCCCC2)c1-c1ccc(N)[nH+]c1 ZINC000071331141 562719260 /nfs/dbraw/zinc/71/92/60/562719260.db2.gz XQJQMQHQXOLUKG-WOJGMQOQSA-N 0 2 579.701 6.115 1 0 KKAFLN CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072133992 562727085 /nfs/dbraw/zinc/72/70/85/562727085.db2.gz WZPOYQSXNGFMJB-JYOXVXTISA-N 0 2 674.242 5.422 3 0 KKAFLN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2c(NC(=O)c3ccc(-c4nccs4)cc3)cccc2C1=O ZINC000072134003 562727088 /nfs/dbraw/zinc/72/70/88/562727088.db2.gz OUOUQNCHWBNMRZ-GTNJKRJXSA-N 0 2 631.730 5.586 3 0 KKAFLN COC(=O)[C@]1(Cc2ccccc2)[C@@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@@H]2CN1C(=O)c1ccccc1 ZINC000072147690 562729821 /nfs/dbraw/zinc/72/98/21/562729821.db2.gz RHUHLOATDMWRHJ-WTZMZBRRSA-N 0 2 671.716 6.237 1 0 KKAFLN COc1ncc(-c2ccc3c(c2)[nH+]cc(C(N)=O)c3Nc2cc(C(=O)[O-])cc([C@@H](C)C(C)C)c2)c(OC)n1 ZINC000072319549 562733257 /nfs/dbraw/zinc/73/32/57/562733257.db2.gz XKKNUBKQASRZCH-HNNXBMFYSA-N 0 2 515.570 5.009 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCCc3ccccc3F)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000073197353 562735325 /nfs/dbraw/zinc/73/53/25/562735325.db2.gz UEBSEYNILIIMEL-UHFFFAOYSA-N 0 2 549.646 6.822 1 0 KKAFLN CCOC(=O)c1nc2c3c(ncn2n1)Oc1c(c(-c2ccccc2)nn1-c1ccccc1)[C@@H]3c1ccc(OC)c(OC)c1 ZINC000073316455 562738078 /nfs/dbraw/zinc/73/80/78/562738078.db2.gz SALXCIKFZLQXAQ-DEOSSOPVSA-N 0 2 574.597 5.457 1 0 KKAFLN CCCCc1[nH+]c2ccccc2n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000084703649 562749820 /nfs/dbraw/zinc/74/98/20/562749820.db2.gz YABUJJGOFUBCLX-UHFFFAOYSA-N 0 2 514.651 6.500 1 0 KKAFLN COc1cc2oc(-c3ccc(O)cc3)cc(O)c-2c(=O)c1-c1cc(-c2cc(O)c3c(=O)cc(O)cc-3o2)ccc1O ZINC000085838314 562753421 /nfs/dbraw/zinc/75/34/21/562753421.db2.gz VFGDLHHMZWLHQG-UHFFFAOYSA-N 0 2 552.491 5.437 1 0 KKAFLN CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl ZINC000095550423 562760156 /nfs/dbraw/zinc/76/01/56/562760156.db2.gz ILRKFJFWOVWROO-SVBPBHIXSA-N 0 2 796.959 9.276 1 0 KKAFLN CSc1ccc(OP(=O)(Oc2ccc(SC)cc2)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)CNC(=O)OCc2ccccc2)C(C)C)cc1 ZINC000095552138 562760591 /nfs/dbraw/zinc/76/05/91/562760591.db2.gz KRCITMCHVHYNPU-QCWAUVNRSA-N 0 2 713.859 7.433 1 0 KKAFLN COc1ccc(C[N@H+](Cc2nc(-c3cccc(Br)c3)oc2C)Cc2ccc(OC(C)(C)C(=O)[O-])cc2)cc1 ZINC000095557894 562762255 /nfs/dbraw/zinc/76/22/55/562762255.db2.gz VDJWZNTVYYWJFZ-UHFFFAOYSA-N 0 2 579.491 6.866 1 0 KKAFLN COc1ccc(C[N@@H+](Cc2nc(-c3cccc(Br)c3)oc2C)Cc2ccc(OC(C)(C)C(=O)[O-])cc2)cc1 ZINC000095557894 562762256 /nfs/dbraw/zinc/76/22/56/562762256.db2.gz VDJWZNTVYYWJFZ-UHFFFAOYSA-N 0 2 579.491 6.866 1 0 KKAFLN C[C@@H](C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@H](C)N(C)C(=O)OCc3ccccc3)cc2)cc1)N(C)C(=O)OCc1ccccc1 ZINC000095560499 562763062 /nfs/dbraw/zinc/76/30/62/562763062.db2.gz NBRRCOYZDSPPRC-PKKASPLXSA-N 0 2 648.760 7.048 1 0 KKAFLN C[C@@H](C(=O)[O-])c1ccc([C@H](c2ccc(Cl)cc2)[NH+]2CCC(C)CC2)c(-c2ccc(C(F)(F)F)cc2)c1 ZINC000095560471 562763081 /nfs/dbraw/zinc/76/30/81/562763081.db2.gz DUXONYIBZGWJQJ-WINIVTDRSA-N 0 2 516.003 8.035 1 0 KKAFLN Cc1nsc(NS(=O)(=O)c2cc(Cl)c(Oc3ccc(Cl)cc3-c3ccnn3C)cc2F)n1 ZINC000095583742 562773030 /nfs/dbraw/zinc/77/30/30/562773030.db2.gz XJNLUNCHQSLQIA-UHFFFAOYSA-N 0 2 514.391 5.286 1 0 KKAFLN O=C(Nc1ccc2c(c1)OCCO2)[C@@H](c1ccccc1F)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 ZINC000095570483 562768195 /nfs/dbraw/zinc/76/81/95/562768195.db2.gz JGHGFICJLCMEHJ-SSEXGKCCSA-N 0 2 546.558 5.683 3 0 KKAFLN CCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc31)C(=O)[C@H](CC(=O)NCc1ccccc1)C2 ZINC000095570490 562768233 /nfs/dbraw/zinc/76/82/33/562768233.db2.gz HNBWLJVUQYFYMD-DICHSLLOSA-N 0 2 510.634 5.512 3 0 KKAFLN C[C@@H](NC(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccccc1Br)c1cccc2ccccc21 ZINC000095570725 562768410 /nfs/dbraw/zinc/76/84/10/562768410.db2.gz SEGDPXHPSNFVSX-GOSISDBHSA-N 0 2 538.445 6.902 3 0 KKAFLN O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2cc(C(F)(F)F)c(F)cc2-c2ccnnc2)cc1F ZINC000095581783 562772315 /nfs/dbraw/zinc/77/23/15/562772315.db2.gz YXJITJQXEHQQLL-UHFFFAOYSA-N 0 2 549.890 5.539 1 0 KKAFLN O=C(NCc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(S(=O)(=O)Nc2ncc(Cl)s2)cc1 ZINC000095582637 562772659 /nfs/dbraw/zinc/77/26/59/562772659.db2.gz XQACXGBSMVCXGB-UHFFFAOYSA-N 0 2 510.346 5.200 1 0 KKAFLN Cc1cnn(C(C)(C)C)c1-c1cc(C)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F ZINC000095583663 562772996 /nfs/dbraw/zinc/77/29/96/562772996.db2.gz IAHXOEHPLUOICI-UHFFFAOYSA-N 0 2 500.621 6.111 1 0 KKAFLN O=C(c1cccc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ccncn3)cc2Cl)c1)N1CCC1 ZINC000095584171 562773151 /nfs/dbraw/zinc/77/31/51/562773151.db2.gz OFVUEIHMTGCCEW-UHFFFAOYSA-N 0 2 555.443 5.889 1 0 KKAFLN CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC[NH+]6CCOCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000095602233 562779964 /nfs/dbraw/zinc/77/99/64/562779964.db2.gz MVOBDJCOZVJWMD-RRLKWQEHSA-N 0 2 597.881 7.507 1 0 KKAFLN COc1c(Cl)c(Cl)c(Oc2c(O)c(Oc3c(Cl)c(Cl)c(OC)c(Cl)c3Cl)c(Cl)c(OC)c2Cl)c(Cl)c1Cl ZINC000095615629 562787424 /nfs/dbraw/zinc/78/74/24/562787424.db2.gz DBFCBVBEEPJOAX-UHFFFAOYSA-N 0 2 712.835 11.537 1 0 KKAFLN COc1c(Cl)c(Cl)c(Oc2c(O)c(Cl)c(OC)c(Cl)c2Oc2c(Cl)c(Cl)c(OC)c(Cl)c2Cl)c(Cl)c1Cl ZINC000095616233 562787841 /nfs/dbraw/zinc/78/78/41/562787841.db2.gz CPORQNGPHLLMIO-UHFFFAOYSA-N 0 2 712.835 11.537 1 0 KKAFLN O=C(Cn1c(=O)c2cc(C3CC3)sc2n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c1=O)c1ccc(F)cc1 ZINC000096169959 562790934 /nfs/dbraw/zinc/79/09/34/562790934.db2.gz JAWVOJKXWQPGBN-UHFFFAOYSA-N 0 2 594.624 5.183 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CCCO3)CC2)c2ncnn21 ZINC000096178267 562792578 /nfs/dbraw/zinc/79/25/78/562792578.db2.gz KLSYBFRVMYPCCY-UHFFFAOYSA-N 0 2 566.662 5.109 1 0 KKAFLN CCCc1cc(Oc2ccc(Cl)c(Cl)c2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1 ZINC000098082782 562805298 /nfs/dbraw/zinc/80/52/98/562805298.db2.gz YWQSEOGSFSYRKZ-RUZDIDTESA-N 0 2 546.472 7.610 1 0 KKAFLN CCCc1cc(Oc2ccc(F)c(C)c2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1 ZINC000098082787 562805312 /nfs/dbraw/zinc/80/53/12/562805312.db2.gz ONQVKTJEVCDNKH-SANMLTNESA-N 0 2 509.599 6.751 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cccc(Br)c3)c1)C1CC1)CCCCCC2 ZINC000100763955 562807658 /nfs/dbraw/zinc/80/76/58/562807658.db2.gz ZHHWQQIXOARMKM-XMMPIXPASA-N 0 2 558.494 6.110 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(Cl)cc3)c1)C1CC1)CCCCCC2 ZINC000100763722 562807663 /nfs/dbraw/zinc/80/76/63/562807663.db2.gz XHHYDBYLJJOWLO-XMMPIXPASA-N 0 2 514.043 6.001 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3Cl)c1)C1CC1)CCCCCC2 ZINC000100764112 562807680 /nfs/dbraw/zinc/80/76/80/562807680.db2.gz ZHDQDBCUXNMPJB-QFIPXVFZSA-N 0 2 582.933 7.307 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3cccc(Br)c3)c1)C1CC1)CCCCCC2 ZINC000100763952 562807694 /nfs/dbraw/zinc/80/76/94/562807694.db2.gz ZHHWQQIXOARMKM-DEOSSOPVSA-N 0 2 558.494 6.110 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c1)C1CC1)CCCCCC2 ZINC000100764118 562807711 /nfs/dbraw/zinc/80/77/11/562807711.db2.gz OKJAQAXBTWOCKM-DEOSSOPVSA-N 0 2 547.595 6.366 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cccc4cccnc43)c1)C1CC1)CCCCCC2 ZINC000100764432 562807791 /nfs/dbraw/zinc/80/77/91/562807791.db2.gz JUAWRCUWVAJJIT-AREMUKBSSA-N 0 2 530.646 5.895 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c1)C1CC1)CCCCCC2 ZINC000101170138 562809591 /nfs/dbraw/zinc/80/95/91/562809591.db2.gz VKFZRZZTZMBOEB-DEOSSOPVSA-N 0 2 547.595 6.366 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccc4ccccc4c3)c1)C1CC1)CCCCCC2 ZINC000101178084 562809679 /nfs/dbraw/zinc/80/96/79/562809679.db2.gz QJAJQLXUTPRZBM-NDEPHWFRSA-N 0 2 529.658 6.500 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccc4ccccc4c3)c1)C1CC1)CCCCCC2 ZINC000101178085 562809688 /nfs/dbraw/zinc/80/96/88/562809688.db2.gz QJAJQLXUTPRZBM-MUUNZHRXSA-N 0 2 529.658 6.500 1 0 KKAFLN C[C@@H]1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c1cccc2/C=C/C(=O)NS(=O)(=O)c1cccs1 ZINC000101337519 562810344 /nfs/dbraw/zinc/81/03/44/562810344.db2.gz GNMUUZLIIOWGJN-PLWJUESGSA-N 0 2 521.447 5.224 1 0 KKAFLN Cn1c(=O)c([C@@H](c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c2ccc(OC(F)(F)F)cc2)c(O)c2ccccc21 ZINC000101419147 562810631 /nfs/dbraw/zinc/81/06/31/562810631.db2.gz VAHMHSTXFFNMNL-LJAQVGFWSA-N 0 2 612.604 7.204 1 0 KKAFLN Cn1c(=O)c([C@H](c2[nH]c3ccccc3c2CCOC(=O)C2CCCCC2)c2ccc(C(F)(F)F)cc2)c(O)c2ccccc21 ZINC000101428842 562810676 /nfs/dbraw/zinc/81/06/76/562810676.db2.gz HJJRLNWKWBKVNV-GDLZYMKVSA-N 0 2 602.653 7.590 1 0 KKAFLN Cn1c(=O)c([C@@H](c2[nH]c3ccccc3c2CCOC(=O)Cc2ccccc2)c2ccc(C(F)(F)F)cc2)c(O)c2ccccc21 ZINC000101424892 562810693 /nfs/dbraw/zinc/81/06/93/562810693.db2.gz MDVGUJSFBBAKTR-HKBQPEDESA-N 0 2 610.632 7.253 1 0 KKAFLN Cn1c(=O)c([C@H](c2[nH]c3ccccc3c2CCNC(=O)c2ccccc2)c2ccc(OC(F)(F)F)cc2)c(O)c2ccccc21 ZINC000101503183 562811070 /nfs/dbraw/zinc/81/10/70/562811070.db2.gz MQRNQDUYXZPWAN-GDLZYMKVSA-N 0 2 611.620 6.777 1 0 KKAFLN CN(C(=O)NCCc1c2ccccc2[nH]c1[C@H](c1ccc(C(F)(F)F)cc1)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1 ZINC000102167714 562812843 /nfs/dbraw/zinc/81/28/43/562812843.db2.gz JQXRHXDOQBFFRT-SSEXGKCCSA-N 0 2 624.663 7.313 1 0 KKAFLN CCCOC(=O)C(=Cc1cccc(OC)c1OC)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103169252 562814729 /nfs/dbraw/zinc/81/47/29/562814729.db2.gz YDZCSBNRCSQDCU-NQCZSQBNSA-N 0 2 547.629 5.884 1 0 KKAFLN CCOC(=O)C(=Cc1ccc(OC)cc1)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103215268 562817037 /nfs/dbraw/zinc/81/70/37/562817037.db2.gz URJMXVBYLMIWLH-NPWCAHBGSA-N 0 2 503.576 5.485 1 0 KKAFLN CCCOC(=O)C(=Cc1ccc(OC)cc1OC)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103216560 562817137 /nfs/dbraw/zinc/81/71/37/562817137.db2.gz IHMSIUVHOIVXPC-ABBNRAPFSA-N 0 2 547.629 5.884 1 0 KKAFLN COc1ncc(-c2cnc3nc(N)c(-c4ccccc4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000103264473 562821977 /nfs/dbraw/zinc/82/19/77/562821977.db2.gz SBYFOHJJQOLDEW-UHFFFAOYSA-N 0 2 519.533 5.029 1 0 KKAFLN COc1ncc(-c2ccc3nccc(-c4ccncc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000114492669 562828219 /nfs/dbraw/zinc/82/82/19/562828219.db2.gz QKAALDVCXLSPCV-UHFFFAOYSA-N 0 2 504.518 5.446 1 0 KKAFLN O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(Cl)c(-c2ccc3[nH]c(=O)cc(O)c3c2)[nH]1 ZINC000115471163 562828946 /nfs/dbraw/zinc/82/89/46/562828946.db2.gz RCYZPBYSKQZUTF-BVRWQAIYSA-N 0 2 613.465 5.020 1 0 KKAFLN O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3[nH]c(=O)cc(O)c3c2)c(Cl)[nH]1 ZINC000115471163 562828947 /nfs/dbraw/zinc/82/89/47/562828947.db2.gz RCYZPBYSKQZUTF-BVRWQAIYSA-N 0 2 613.465 5.020 1 0 KKAFLN O=C([O-])c1[nH+]c(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1CCCOc1ccccc1 ZINC000140400848 562833084 /nfs/dbraw/zinc/83/30/84/562833084.db2.gz PKEFYKXFFFEGCZ-UHFFFAOYSA-N 0 2 564.667 6.216 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@@H](Oc3ccc(C(C)=O)cc3)CC2)c2ncnn21 ZINC000150533205 562843859 /nfs/dbraw/zinc/84/38/59/562843859.db2.gz IHBVNYQUNZPLRU-KWQFAZJVSA-N 0 2 644.732 6.210 1 0 KKAFLN O=C1[C@@H]2ON=C(c3ccc(Br)cc3)[C@@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@@H]4C(c5ccc(Br)cc5)=NO[C@@H]4C3=O)cc2)cc1 ZINC000150612980 562848637 /nfs/dbraw/zinc/84/86/37/562848637.db2.gz BAJUXBFQHZDYEQ-AKAXLSRLSA-N 0 2 754.391 5.387 1 0 KKAFLN O=C([O-])[C@H](Cc1ccc(Cl)cc1)Nc1nc(-c2ccc(-c3ccccc3)cc2)nc(N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000166513503 562850465 /nfs/dbraw/zinc/85/04/65/562850465.db2.gz DEHOOIJMIGOSJK-NDEPHWFRSA-N 0 2 592.103 5.688 1 0 KKAFLN CC(=O)O[C@H]1C[C@]2(CO)[C@@H]3CC[C@]4(C)[C@@H](C)C(=O)CC(=O)[C@@H]4[C@]3(C)CC[C@@]2(C)[C@@H]2CC(C)(C)CC[C@]12C ZINC000169301473 562852913 /nfs/dbraw/zinc/85/29/13/562852913.db2.gz LGNUPYROIAIKBW-WKOJFLLTSA-N 0 2 514.747 6.150 1 0 KKAFLN O=S(=O)(Nc1nc(-c2ccccc2C(F)(F)F)nc2ccccc21)c1ccc(-c2cccnc2)cc1 ZINC000169302853 562853148 /nfs/dbraw/zinc/85/31/48/562853148.db2.gz BEABUFGBFVSBEG-UHFFFAOYSA-N 0 2 506.509 6.178 1 0 KKAFLN Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3cc(Br)cs3)cs2)cc1 ZINC000169303387 562853193 /nfs/dbraw/zinc/85/31/93/562853193.db2.gz NTXOQXMEOJUOLF-UHFFFAOYSA-N 0 2 535.470 5.391 1 0 KKAFLN Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 ZINC000169304003 562853272 /nfs/dbraw/zinc/85/32/72/562853272.db2.gz OIAAANAOBMYPEN-UHFFFAOYSA-N 0 2 519.435 5.873 1 0 KKAFLN Cn1cc(-c2cc(Br)cc(C(F)(F)F)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21 ZINC000205423172 562875286 /nfs/dbraw/zinc/87/52/86/562875286.db2.gz OYFWEYSSICIJSQ-UHFFFAOYSA-N 0 2 517.352 5.279 1 0 KKAFLN COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000215511602 562877343 /nfs/dbraw/zinc/87/73/43/562877343.db2.gz CUAWFKPONCJPMJ-UHFFFAOYSA-N 0 2 520.973 5.961 1 0 KKAFLN COc1cc(-c2cnc(F)c(C)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225144093 562880773 /nfs/dbraw/zinc/88/07/73/562880773.db2.gz PEBSMSQGRQRUQX-UHFFFAOYSA-N 0 2 501.543 5.011 1 0 KKAFLN CCCCOc1cc(=O)c2c(O)c(OCCCC)c(-c3ccc(OCCCC)c(OCCCC)c3)oc-2c1 ZINC000299828897 562884656 /nfs/dbraw/zinc/88/46/56/562884656.db2.gz JMSVYVHSWBDXJQ-UHFFFAOYSA-N 0 2 526.670 7.881 1 0 KKAFLN CC(C)c1[nH+]cn(CCc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)[O-])c2)c(Cl)c1 ZINC000299832615 562885877 /nfs/dbraw/zinc/88/58/77/562885877.db2.gz JYEQUZYSYZKWNI-MDZDMXLPSA-N 0 2 569.916 8.657 1 0 KKAFLN Cc1nc(-c2ccc(CC[NH+]3CCN(CCC[NH+]4CCN(c5ccccc5Cl)CC4)CC3)cc2)cs1 ZINC000299833482 562886169 /nfs/dbraw/zinc/88/61/69/562886169.db2.gz OUSUTTZOVVUPPK-UHFFFAOYSA-N 0 2 524.178 5.144 1 0 KKAFLN CCOC(=O)[C@@H](C)Oc1cc(=O)c2c(O)c(O[C@H](C)C(=O)OCC)c(-c3ccc(OC)cc3)oc-2c1CC=C(C)C ZINC000473092135 562897745 /nfs/dbraw/zinc/89/77/45/562897745.db2.gz RSXDLQJQSZHLBV-RTBURBONSA-N 0 2 568.619 5.344 1 0 KKAFLN O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cc(F)c(Br)cc3F)c2)s1)c1cccc(O)c1 ZINC000473147438 562901414 /nfs/dbraw/zinc/90/14/14/562901414.db2.gz FCHCXGVIILLVME-UHFFFAOYSA-N 0 2 550.402 6.193 1 0 KKAFLN CCOc1ccc2[nH]c(=NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1 ZINC000473154320 562902101 /nfs/dbraw/zinc/90/21/01/562902101.db2.gz GFEFEHXJNMIHBR-UHFFFAOYSA-N 0 2 502.592 5.867 1 0 KKAFLN CC(=O)Nc1ccc2[nH]c(=NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1 ZINC000473154401 562902180 /nfs/dbraw/zinc/90/21/80/562902180.db2.gz HBQGVLCGTUNOPZ-UHFFFAOYSA-N 0 2 515.591 5.427 1 0 KKAFLN O=c1cc(-c2ccccc2)oc2cc(OCCCCN=c3[nH]c4ccc(I)cc4s3)cc(O)c12 ZINC000473157248 562902509 /nfs/dbraw/zinc/90/25/09/562902509.db2.gz UPZUGMOIVOCUIN-UHFFFAOYSA-N 0 2 584.435 6.073 1 0 KKAFLN CCCCCCOc1cc(=O)c2c(O)c(OCCCCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653691249 562906732 /nfs/dbraw/zinc/90/67/32/562906732.db2.gz PDTFVEVNPHTRLA-LDNVYYCDSA-N 0 2 648.749 7.671 1 0 KKAFLN CCCCCOc1cc(=O)c2c(O)c(OCCCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653691275 562906792 /nfs/dbraw/zinc/90/67/92/562906792.db2.gz WCJSOTNEVAXCRM-LXANVCGNSA-N 0 2 620.695 6.891 1 0 KKAFLN Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(Cn3ccnc3)c2)C(=O)c2cc(Cl)c(O)cc2O)cc1 ZINC000653748739 562910559 /nfs/dbraw/zinc/91/05/59/562910559.db2.gz QOMNQNPATGBGFV-UHFFFAOYSA-N 0 2 560.441 6.262 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)N[C@@H](COC)c3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000653763547 562911521 /nfs/dbraw/zinc/91/15/21/562911521.db2.gz NGPSRLHASDZZFZ-PMERELPUSA-N 0 2 561.682 6.828 1 0 KKAFLN CCCCCOc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653785006 562912325 /nfs/dbraw/zinc/91/23/25/562912325.db2.gz SFSWFZDKBOSBEU-SVEHJYQDSA-N 0 2 550.560 5.028 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4OCc4ccccc4)ccc3O[C@@H]2CO)ccc1O ZINC000653882179 562916827 /nfs/dbraw/zinc/91/68/27/562916827.db2.gz XIHVOTSIELYODN-OFSOJUDTSA-N 0 2 570.550 5.038 1 0 KKAFLN CCCCCCOc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O2 ZINC000653913912 562917779 /nfs/dbraw/zinc/91/77/79/562917779.db2.gz ROLOWKRPKAOJLQ-GGXMVOPNSA-N 0 2 564.587 5.418 1 0 KKAFLN CCCCCCOc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O2 ZINC000653913914 562917792 /nfs/dbraw/zinc/91/77/92/562917792.db2.gz ROLOWKRPKAOJLQ-UHSQPCAPSA-N 0 2 564.587 5.418 1 0 KKAFLN Cc1[nH+]c2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc2c(ccn2-c2ccccc2C(=O)[O-])c1 ZINC000653918554 562917951 /nfs/dbraw/zinc/91/79/51/562917951.db2.gz WDTZWGUBKHWKOX-UHFFFAOYSA-N 0 2 525.612 6.897 1 0 KKAFLN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1cccc(O)c1 ZINC000017885403 553600403 /nfs/dbraw/zinc/60/04/03/553600403.db2.gz XRRUMWXHOCJKPC-VSGBNLITSA-N 0 2 508.622 5.787 3 0 KKAFLN O=C(Nc1cc(S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl)c1cc(Cl)cc(Br)c1O ZINC000001920046 561680280 /nfs/dbraw/zinc/68/02/80/561680280.db2.gz YOLBUKIMKCWMFK-UHFFFAOYSA-N 0 2 535.630 6.200 1 0 KKAFLN COC(=O)c1cc(C[C@H]2SC(=O)NC2=O)ccc1OCCn1c(CCCCC2CCCCC2)nc2ccccc21 ZINC000003940104 561689179 /nfs/dbraw/zinc/68/91/79/561689179.db2.gz UWFGMVFEGMUFHY-HHHXNRCGSA-N 0 2 563.720 6.089 1 0 KKAFLN CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1 ZINC000012358278 561710360 /nfs/dbraw/zinc/71/03/60/561710360.db2.gz GBIOHEUFDWLGGW-WJOKGBTCSA-N 0 2 553.680 7.970 1 0 KKAFLN C/C(=C\C[C@@H]1OC(=O)NC1=O)c1cccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)c1 ZINC000013558115 561719063 /nfs/dbraw/zinc/71/90/63/561719063.db2.gz RTYQRACVLWMXIE-LDEBPVJWSA-N 0 2 502.445 5.556 1 0 KKAFLN CC[C@@H](Cc1ccccc1)c1cc(O)c([C@@H](c2cccc(NS(=O)(=O)c3cccnc3)c2)C2CC2)c(=O)o1 ZINC000014943356 561741494 /nfs/dbraw/zinc/74/14/94/561741494.db2.gz AQMCGYBGJJWMDS-RBTNQOKQSA-N 0 2 530.646 5.819 1 0 KKAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C(=C/Cn2oc(=O)[nH]c2=O)c2ccc(F)cc2)c1 ZINC000025967791 561763127 /nfs/dbraw/zinc/76/31/27/561763127.db2.gz QEBGHDQZHNGVNR-ZMOGYAJESA-N 0 2 567.495 5.962 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOC(=O)Nc1ccccn1 ZINC000026294287 561781191 /nfs/dbraw/zinc/78/11/91/561781191.db2.gz NNLKMQXTQXTMET-UHFFFAOYSA-N 0 2 607.689 5.707 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C(C)C)nc1OCCOC(=O)Nc1ccccn1 ZINC000026289754 561780350 /nfs/dbraw/zinc/78/03/50/561780350.db2.gz PWHUJWODHSRAIM-UHFFFAOYSA-N 0 2 635.743 6.522 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C(C)(C)C)nc1OCCOC(=O)Nc1ccccn1 ZINC000026291122 561780597 /nfs/dbraw/zinc/78/05/97/561780597.db2.gz XPOWMKNHKCJZNA-UHFFFAOYSA-N 0 2 649.770 6.696 1 0 KKAFLN CCCc1[nH+]c(CN(Cc2ccccc2)C(=O)Nc2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026379445 561783161 /nfs/dbraw/zinc/78/31/61/561783161.db2.gz PGFOMEGDVXUBCE-UHFFFAOYSA-N 0 2 626.721 6.664 1 0 KKAFLN CC(C)NC(=O)Nc1cccc(CN2c3ccccc3CC[C@H](NC(=O)Nc3ccc4scnc4c3)C2=O)c1 ZINC000026576910 561800829 /nfs/dbraw/zinc/80/08/29/561800829.db2.gz WJYXHILWLVWUQD-QHCPKHFHSA-N 0 2 542.665 5.496 1 0 KKAFLN CC(C)c1cccc(C(C)C)c1NC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1COC(C)(C)O[C@@H]1c1ccccc1 ZINC000026580319 561805802 /nfs/dbraw/zinc/80/58/02/561805802.db2.gz PJFOFCXGUIDZLW-OUWOHVQOSA-N 0 2 610.799 7.547 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OCc1ccccc1)CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000026974010 561830650 /nfs/dbraw/zinc/83/06/50/561830650.db2.gz PDLRMEVVAPMLSR-NEEKEDPPSA-N 0 2 531.674 6.248 1 0 KKAFLN CCCc1[nH+]c(C(C)(C)O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2C(=O)OCOC(=O)C(C)(C)C)cc1 ZINC000027079354 561834691 /nfs/dbraw/zinc/83/46/91/561834691.db2.gz LYULHUSSRHPSOU-UHFFFAOYSA-N 0 2 536.625 5.180 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OC(=O)c1ccccc1)CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000027426582 561858555 /nfs/dbraw/zinc/85/85/55/561858555.db2.gz CPUZQNCYTMEBRA-NJHZRGNWSA-N 0 2 545.657 5.888 1 0 KKAFLN O=C([O-])CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)(OC1CCCCC1)OC1CCCCC1 ZINC000027558849 561870072 /nfs/dbraw/zinc/87/00/72/561870072.db2.gz PQRPSUPEMTWZDO-LJAQVGFWSA-N 0 2 570.667 6.294 1 0 KKAFLN Cc1ccc(OP(=O)(C[NH2+][C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCC(=O)[O-])Oc2ccc(C)cc2)cc1 ZINC000027559661 561870293 /nfs/dbraw/zinc/87/02/93/561870293.db2.gz PQDGRRSQMPARMF-HKBQPEDESA-N 0 2 586.625 6.371 1 0 KKAFLN Nc1c(Br)c(Br)c(Br)cc1Oc1cc(Br)c(Br)c(Br)c1O ZINC000027560102 561870484 /nfs/dbraw/zinc/87/04/84/561870484.db2.gz FTLDRYVWCIPFPB-UHFFFAOYSA-N 0 2 674.601 7.342 1 0 KKAFLN CCCc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Oc2ccccc2OC)c(OCCOc2ncc(Br)cn2)n1 ZINC000027901455 561890984 /nfs/dbraw/zinc/89/09/84/561890984.db2.gz MCADAWLJIGWZAU-UHFFFAOYSA-N 0 2 672.602 6.339 1 0 KKAFLN CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)C[P@](=O)([O-])CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1 ZINC000028230865 561909123 /nfs/dbraw/zinc/90/91/23/561909123.db2.gz RLSOYIYRBIXBNU-RDKKHIPBSA-N 0 2 730.803 5.010 1 0 KKAFLN CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)C[P@](=O)([O-])CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1 ZINC000028230865 561909124 /nfs/dbraw/zinc/90/91/24/561909124.db2.gz RLSOYIYRBIXBNU-RDKKHIPBSA-N 0 2 730.803 5.010 1 0 KKAFLN O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cc(=O)[nH]o2)cc1)c1c(Cl)cncc1Cl ZINC000028463797 561925973 /nfs/dbraw/zinc/92/59/73/561925973.db2.gz OJFUGQPSDGXQID-GOTSBHOMSA-N 0 2 699.400 5.894 1 0 KKAFLN O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3[nH]cc(CCCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028977841 561987442 /nfs/dbraw/zinc/98/74/42/561987442.db2.gz YFHWQULUZNBZKU-RRPNLBNLSA-N 0 2 646.713 5.597 1 0 KKAFLN O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3[nH]cc(CCCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028977832 561987464 /nfs/dbraw/zinc/98/74/64/561987464.db2.gz YFHWQULUZNBZKU-SVBPBHIXSA-N 0 2 646.713 5.597 1 0 KKAFLN O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3[nH]cc(CCCCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028977852 561987496 /nfs/dbraw/zinc/98/74/96/561987496.db2.gz ZHOJVBCBTIUSRX-NSOVKSMOSA-N 0 2 660.740 5.987 1 0 KKAFLN O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3[nH]cc(CCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028977819 561987512 /nfs/dbraw/zinc/98/75/12/561987512.db2.gz OACZRTSAVJISLU-IZZNHLLZSA-N 0 2 632.686 5.207 1 0 KKAFLN O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)c3[nH]cc(CCCCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028978096 561987608 /nfs/dbraw/zinc/98/76/08/561987608.db2.gz CKXJADBCEBWSHG-WUFINQPMSA-N 0 2 610.733 5.108 1 0 KKAFLN COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)cc1 ZINC000029123592 561996880 /nfs/dbraw/zinc/99/68/80/561996880.db2.gz HUJVRWRNGLDSRP-HSZRJFAPSA-N 0 2 547.627 5.465 1 0 KKAFLN CCCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1 ZINC000029480793 562027224 /nfs/dbraw/zinc/02/72/24/562027224.db2.gz SJEIAAGTHRFNBS-VWLOTQADSA-N 0 2 545.579 7.322 1 0 KKAFLN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)CC2 ZINC000029464637 562023818 /nfs/dbraw/zinc/02/38/18/562023818.db2.gz HPTLBFKIXAKACS-MEPYBHFYSA-N 0 2 554.661 5.114 1 0 KKAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5cccc(F)c5)co4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802393 562041894 /nfs/dbraw/zinc/04/18/94/562041894.db2.gz FGEWPRGSHIGWTP-UHFFFAOYSA-N 0 2 545.523 5.691 1 0 KKAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4cc(-c5ccccc5)no4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802397 562042049 /nfs/dbraw/zinc/04/20/49/562042049.db2.gz SDPYWOXUCQVWHK-UHFFFAOYSA-N 0 2 527.533 5.551 1 0 KKAFLN COc1ccc([C@H]2CC(=O)N(c3cccc(NS(=O)(=O)c4ccccc4F)c3)C2)cc1OC1CCCC1 ZINC000034820608 562043561 /nfs/dbraw/zinc/04/35/61/562043561.db2.gz ZXVMWANVYLYMAJ-FQEVSTJZSA-N 0 2 524.614 5.477 1 0 KKAFLN Cc1ccccc1-c1c[nH+]c(N(C)C2CCCCC2)nc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)[O-] ZINC000038457657 562072074 /nfs/dbraw/zinc/07/20/74/562072074.db2.gz XARDPWNIZSHKPU-SANMLTNESA-N 0 2 531.657 5.389 1 0 KKAFLN COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(-c3c(OC)cc(=O)c4c(O)cc(-c5ccc(O)cc5)oc3-4)c1)CC2=O ZINC000085570826 560069849 /nfs/dbraw/zinc/06/98/49/560069849.db2.gz BIJBQEYNZGINJR-AREMUKBSSA-N 0 2 568.534 5.673 1 0 biogenic,in-vitro KKAFLN COc1cc(=O)c2c(O)cc(-c3ccc(O)cc3)oc-2c1-c1c(O)cc2oc(-c3ccc(O)cc3)cc(O)c-2c1=O ZINC000085566557 560071794 /nfs/dbraw/zinc/07/17/94/560071794.db2.gz KRVFDTUQXBBXQN-UHFFFAOYSA-N 0 2 552.491 5.437 1 0 biogenic,in-vitro KKAFLN COc1c(Br)cc(Br)c(Br)c1Oc1ccccc1Br ZINC000044388142 562656260 /nfs/dbraw/zinc/65/62/60/562656260.db2.gz NVZNTSMQEXPOBR-UHFFFAOYSA-N 0 2 515.821 6.538 1 0 KKAFLN COc1ccc(C(=O)OC[C@H]2Oc3ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3O[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000049694772 562669733 /nfs/dbraw/zinc/66/97/33/562669733.db2.gz FDXPVIPIJRMEIA-JOMNFKBKSA-N 0 2 614.559 5.038 1 0 KKAFLN O=C(Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1Cl)c1cc(Cl)cc(Br)c1O ZINC000049756489 562675039 /nfs/dbraw/zinc/67/50/39/562675039.db2.gz DHFBTBFSMNEFHJ-UHFFFAOYSA-N 0 2 535.630 6.200 1 0 KKAFLN O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F)NS(=O)(=O)c1cccs1 ZINC000049781253 562682832 /nfs/dbraw/zinc/68/28/32/562682832.db2.gz FBRHQUFYVIYROH-VQHVLOKHSA-N 0 2 543.400 5.212 1 0 KKAFLN O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1cccs1 ZINC000049802274 562685612 /nfs/dbraw/zinc/68/56/12/562685612.db2.gz RVZAONNAUMCFCL-OUKQBFOZSA-N 0 2 524.570 5.058 1 0 KKAFLN COc1cc(Br)c(Br)c(Br)c1Oc1cc(Br)cc(Br)c1O ZINC000049942489 562695543 /nfs/dbraw/zinc/69/55/43/562695543.db2.gz SVUMJBJGTXAECH-UHFFFAOYSA-N 0 2 610.716 7.006 1 0 KKAFLN O=C(OCc1cc(COC(=O)c2ccc(O)c(F)c2)cc(COC(=O)c2ccc(O)c(F)c2)c1)c1ccc(O)c(F)c1 ZINC000052956055 562696011 /nfs/dbraw/zinc/69/60/11/562696011.db2.gz FWATVAIBJMWBSG-UHFFFAOYSA-N 0 2 582.483 5.292 1 0 KKAFLN C[C@](Cc1ccc(Oc2cc(N3CC[NH+](Cc4cccc(C(F)(F)F)c4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)[O-] ZINC000056948328 562697877 /nfs/dbraw/zinc/69/78/77/562697877.db2.gz ISAYAZQESZCJCU-WJOKGBTCSA-N 0 2 607.633 5.657 1 0 KKAFLN CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4ncc(=O)[nH]c34)c3ccccc23)n(-c2ccccc2)n1 ZINC000058583663 562700146 /nfs/dbraw/zinc/70/01/46/562700146.db2.gz RIGYEXCYVAFLGH-UHFFFAOYSA-N 0 2 545.603 6.803 1 0 KKAFLN COCOc1ccc(-c2oc3c(C/C=C(\C)CCC=C(C)C)ccc(=O)c-3c(O)c2OCOC)c(OCOC)c1 ZINC000059796367 562702323 /nfs/dbraw/zinc/70/23/23/562702323.db2.gz XHBFWPHNXAPYKY-UFFVCSGVSA-N 0 2 554.636 6.349 3 0 KKAFLN Cc1ccc(S(=O)(=O)Nc2nc(NCCc3ccccc3)nc3c2CN(Cc2ccccc2)CC3)cc1Cl ZINC000064527992 562707225 /nfs/dbraw/zinc/70/72/25/562707225.db2.gz DFADMUBUIAJWIU-UHFFFAOYSA-N 0 2 548.112 5.452 1 0 KKAFLN O=C([O-])c1cnc(N2CCc3[nH+]c(N4CCCCC4)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)c(Cl)c1 ZINC000064560377 562708513 /nfs/dbraw/zinc/70/85/13/562708513.db2.gz ZKHDTGJLFPCQSN-UHFFFAOYSA-N 0 2 546.981 5.581 1 0 KKAFLN C[C@](Cc1nc2ccccc2s1)(C(=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1)c1ccccc1 ZINC000072105927 562720881 /nfs/dbraw/zinc/72/08/81/562720881.db2.gz YEXBEMGSRCFPBW-DIPNUNPCSA-N 0 2 673.795 5.385 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCc3ccc(OC)cc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000072316988 562733104 /nfs/dbraw/zinc/73/31/04/562733104.db2.gz LMZZNBSYLVXJQQ-UHFFFAOYSA-N 0 2 547.655 6.649 1 0 KKAFLN CC(C)[N@@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[O-])cc(F)c3CCC(=O)Nc3ccc(Cl)cc3)sc2C1 ZINC000073156051 562733793 /nfs/dbraw/zinc/73/37/93/562733793.db2.gz YAJQCLBNEYJGNP-UHFFFAOYSA-N 0 2 545.036 5.224 1 0 KKAFLN CC(C)[N@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[O-])cc(F)c3CCC(=O)Nc3ccc(Cl)cc3)sc2C1 ZINC000073156051 562733794 /nfs/dbraw/zinc/73/37/94/562733794.db2.gz YAJQCLBNEYJGNP-UHFFFAOYSA-N 0 2 545.036 5.224 1 0 KKAFLN CC(C)Oc1cc(C(=O)[O-])cc(NC(=O)c2nc3c(s2)C[N@@H+](C(C)C)CC3)c1CCC(=O)Nc1ccc(Cl)cc1 ZINC000073167578 562734644 /nfs/dbraw/zinc/73/46/44/562734644.db2.gz SULHJUGXVUMGKO-UHFFFAOYSA-N 0 2 585.126 5.872 1 0 KKAFLN CC(C)Oc1cc(C(=O)[O-])cc(NC(=O)c2nc3c(s2)C[N@H+](C(C)C)CC3)c1CCC(=O)Nc1ccc(Cl)cc1 ZINC000073167578 562734645 /nfs/dbraw/zinc/73/46/45/562734645.db2.gz SULHJUGXVUMGKO-UHFFFAOYSA-N 0 2 585.126 5.872 1 0 KKAFLN O=C([O-])/C=C/c1ccc(-c2ccc(OC(=O)NCC[NH+]3CCOCC3)c(C34CC5CC(CC(C5)C3)C4)c2)cc1 ZINC000073293908 562737583 /nfs/dbraw/zinc/73/75/83/562737583.db2.gz WXXZEXHUVJLZBC-FPYGCLRLSA-N 0 2 530.665 5.340 1 0 KKAFLN COc1cccc([C@H](CC(=O)CCc2ccc3cc(OC)ccc3c2)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1 ZINC000073312483 562737901 /nfs/dbraw/zinc/73/79/01/562737901.db2.gz SUUVNWCZSXLJOX-YTTGMZPUSA-N 0 2 599.709 6.699 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3cccc(Cl)c3)ccc2c1 ZINC000073312477 562737912 /nfs/dbraw/zinc/73/79/12/562737912.db2.gz HBFYNAWTDNJGSA-WJOKGBTCSA-N 0 2 604.128 7.344 1 0 KKAFLN COc1ccc(Cc2nc(-c3cc(Br)c(O)c(Br)c3)c[nH]c2=O)cc1Br ZINC000095595272 562776670 /nfs/dbraw/zinc/77/66/70/562776670.db2.gz WFNFQDPFYHHLBR-UHFFFAOYSA-N 0 2 545.025 5.029 1 0 KKAFLN CC(=O)N1[C@H](C)C[N@@H+](CCS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)[O-])cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)C[C@@H]1C ZINC000095543457 562757253 /nfs/dbraw/zinc/75/72/53/562757253.db2.gz DQBLELUNCAAOGV-RNPORBBMSA-N 0 2 771.380 6.655 1 0 KKAFLN CC(=O)N1[C@H](C)C[N@H+](CCS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)[O-])cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)C[C@@H]1C ZINC000095543457 562757254 /nfs/dbraw/zinc/75/72/54/562757254.db2.gz DQBLELUNCAAOGV-RNPORBBMSA-N 0 2 771.380 6.655 1 0 KKAFLN CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)C(F)(F)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000095547557 562758793 /nfs/dbraw/zinc/75/87/93/562758793.db2.gz MSJJENZMGMGQSJ-BWCRHNLCSA-N 0 2 748.901 6.117 1 0 KKAFLN O=c1cccc2oc(-c3ccc(OCCOCCOCCOCCOc4ccc(-c5cc(O)c6c(=O)cccc-6o5)cc4)cc3)cc(O)c1-2 ZINC000095557220 562761995 /nfs/dbraw/zinc/76/19/95/562761995.db2.gz CLTCWYZBGHFVEM-UHFFFAOYSA-N 0 2 666.679 6.152 1 0 KKAFLN O=c1cccc2oc(-c3ccc(OCCOCCOCCOCCOc4ccc(-c5cc(=O)c6c(O)cccc6o5)cc4)cc3)cc(O)c1-2 ZINC000095557220 562761996 /nfs/dbraw/zinc/76/19/96/562761996.db2.gz CLTCWYZBGHFVEM-UHFFFAOYSA-N 0 2 666.679 6.152 1 0 KKAFLN CCc1ccccc1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccccc3CC)cc2)cc1 ZINC000095560469 562763069 /nfs/dbraw/zinc/76/30/69/562763069.db2.gz RLWAGRMBKRPDGO-GAQPVYIVSA-N 0 2 668.838 7.468 1 0 KKAFLN COc1ccc(NC(=O)[C@H](c2ccc(C(F)(F)F)cc2)n2c(=O)c(-c3cc4ccccc4[nH]3)nc3ccccc32)cc1 ZINC000095568764 562766881 /nfs/dbraw/zinc/76/68/81/562766881.db2.gz CVOYCONBVGRHSV-LJAQVGFWSA-N 0 2 568.555 6.800 3 0 KKAFLN CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4ccccc4)c3)c2[C@@H]1CCO ZINC000095568806 562766909 /nfs/dbraw/zinc/76/69/09/562766909.db2.gz ONCHJBADZSUODG-SBWXIOHRSA-N 0 2 597.737 5.776 3 0 KKAFLN CC(C)c1ccc(NC(=O)C[C@H]2CC[C@H]3[C@@H](COc4ccc(NC(=O)Nc5ccc(F)c(F)c5)cc4C(=O)N3C)O2)cc1 ZINC000095570711 562768417 /nfs/dbraw/zinc/76/84/17/562768417.db2.gz SWJXLXSMFCPIRK-FNHKZSGOSA-N 0 2 592.643 6.142 1 0 KKAFLN Cc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl ZINC000095584995 562773448 /nfs/dbraw/zinc/77/34/48/562773448.db2.gz YLOJQKVSFRGMAF-UHFFFAOYSA-N 0 2 500.364 5.276 1 0 KKAFLN COc1cc(C[NH+]2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)ccc1OCc1ccccc1 ZINC000095580631 562771891 /nfs/dbraw/zinc/77/18/91/562771891.db2.gz RYZLDYVLOGAVOP-UHFFFAOYSA-N 0 2 557.622 5.084 1 0 KKAFLN O=S(=O)(Nc1ncccn1)c1cc(Cl)c(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)cc1F ZINC000095581842 562772345 /nfs/dbraw/zinc/77/23/45/562772345.db2.gz ZLHJMXHMXZOSQL-UHFFFAOYSA-N 0 2 541.870 5.218 1 0 KKAFLN Cc1nn(C(C)(C)C)cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl ZINC000095583502 562772904 /nfs/dbraw/zinc/77/29/04/562772904.db2.gz FYGSMFDAKDGORX-UHFFFAOYSA-N 0 2 556.472 6.504 1 0 KKAFLN CC(C)(C)n1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)c(F)c2)cc1 ZINC000095584796 562773394 /nfs/dbraw/zinc/77/33/94/562773394.db2.gz QNNMJOOJAPCIAA-UHFFFAOYSA-N 0 2 540.564 6.513 1 0 KKAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(OC(F)(F)F)cc2-c2cn[nH]c2)c(F)c1 ZINC000095584992 562773458 /nfs/dbraw/zinc/77/34/58/562773458.db2.gz GDTJKAHFKGQHOB-UHFFFAOYSA-N 0 2 500.455 5.164 1 0 KKAFLN CCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccc(F)c(Cl)c2)n2c1Cc1c3ccccc3n(C)c1C2 ZINC000095586677 562774071 /nfs/dbraw/zinc/77/40/71/562774071.db2.gz NMASTJOVSUSZRH-UHFFFAOYSA-N 0 2 553.034 5.884 1 0 KKAFLN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@@H]1CON(C(=S)Nc2cccc(C)c2)[C@@H]14 ZINC000095586714 562774084 /nfs/dbraw/zinc/77/40/84/562774084.db2.gz FPMVRYTZNNUPBZ-SZZHFKBWSA-N 0 2 524.771 6.900 1 0 KKAFLN Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)OCCCC[C@H](C)O2 ZINC000095599661 562778240 /nfs/dbraw/zinc/77/82/40/562778240.db2.gz KOGXUCMRWOSHRU-BHWWUXGHSA-N 0 2 753.841 6.070 1 0 KKAFLN CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C[NH+]6CCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000095604954 562781276 /nfs/dbraw/zinc/78/12/76/562781276.db2.gz FXLALHXTQMVHBG-IGXJBCQUSA-N 0 2 567.855 7.880 1 0 KKAFLN O=C(Nc1ccc2c(O)cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1 ZINC000095615047 562787020 /nfs/dbraw/zinc/78/70/20/562787020.db2.gz SWPBYMIICHDRPJ-UHFFFAOYSA-N 0 2 790.720 8.687 1 0 KKAFLN O=C([O-])[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)NC(=O)c1coc(-c2ccccc2)n1 ZINC000095617163 562787889 /nfs/dbraw/zinc/78/78/89/562787889.db2.gz KXSRSRAHXNZCDF-YDAXCOIMSA-N 0 2 772.862 5.648 1 0 KKAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1C)c(=O)n(CC(=O)c1ccc(OC)cc1)c2=O ZINC000096169967 562790960 /nfs/dbraw/zinc/79/09/60/562790960.db2.gz GLUCYKDFIXKQAT-UHFFFAOYSA-N 0 2 608.676 5.458 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2C=CCCC2)c2nc(C)nn21 ZINC000096178232 562792550 /nfs/dbraw/zinc/79/25/50/562792550.db2.gz HLQOHQQUMWIGJL-QFIPXVFZSA-N 0 2 522.609 5.034 1 0 KKAFLN CCNC(=O)[C@H](c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2F)CC1 ZINC000096272902 562794329 /nfs/dbraw/zinc/79/43/29/562794329.db2.gz SRICRZIKTRCVJA-AREMUKBSSA-N 0 2 538.461 5.977 1 0 KKAFLN CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4c(Br)cc(Br)c(O)c4Br)O[C@@]1(C3)O2 ZINC000096910114 562799839 /nfs/dbraw/zinc/79/98/39/562799839.db2.gz BJGWWCQYDASCGW-PIZKIHOPSA-N 0 2 727.281 6.083 1 0 KKAFLN CCCc1[nH+]c2c(cc(NC(=O)CCc3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000096935321 562804077 /nfs/dbraw/zinc/80/40/77/562804077.db2.gz PWVCJTQDCHXRDQ-UHFFFAOYSA-N 0 2 531.656 7.282 1 0 KKAFLN CCCc1[nH+]c2c(cc(NC(=O)Cc3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000096935320 562804081 /nfs/dbraw/zinc/80/40/81/562804081.db2.gz UPPRCSHSYLSOJN-UHFFFAOYSA-N 0 2 517.629 6.892 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](Oc3ccc(OC)cc3)CC2)c2ncnn21 ZINC000100638668 562807204 /nfs/dbraw/zinc/80/72/04/562807204.db2.gz BGRYAYPJEJBYCT-LDNJAJMQSA-N 0 2 632.721 6.016 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c1)C1CC1)CCCCCC2 ZINC000100763207 562807653 /nfs/dbraw/zinc/80/76/53/562807653.db2.gz FAFWJMDLRZFXKD-XMMPIXPASA-N 0 2 563.594 6.246 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3cccc(Cl)c3Cl)c1)C1CC1)CCCCCC2 ZINC000101180909 562809733 /nfs/dbraw/zinc/80/97/33/562809733.db2.gz CCMZLKVWROOPMZ-QHCPKHFHSA-N 0 2 548.488 6.654 1 0 KKAFLN O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O ZINC000101622498 562811408 /nfs/dbraw/zinc/81/14/08/562811408.db2.gz SBZWZDRBJMPDFB-UHFFFAOYSA-N 0 2 543.403 5.235 1 0 KKAFLN COC(=O)C(=Cc1ccc(Br)cc1)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103170046 562814743 /nfs/dbraw/zinc/81/47/43/562814743.db2.gz CTDFMIIDZMOYMG-DZSAKIAFSA-N 0 2 538.419 5.849 1 0 KKAFLN COC(=O)C(=Cc1ccc(OC)c(OC)c1)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103169841 562814769 /nfs/dbraw/zinc/81/47/69/562814769.db2.gz BBNFDTDTSRPMHT-BLJGQIRFSA-N 0 2 519.575 5.104 1 0 KKAFLN Fc1ccc(Nc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(Nc3ccc(F)c(Cl)c3)n2)cc1Cl ZINC000103203165 562816230 /nfs/dbraw/zinc/81/62/30/562816230.db2.gz KGFIIEKQYSTAIH-UHFFFAOYSA-N 0 2 576.847 8.464 1 0 KKAFLN CCCOC(=O)C(=Cc1ccc(Br)cc1)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103207874 562816491 /nfs/dbraw/zinc/81/64/91/562816491.db2.gz VVGCPBNHQIEDIG-WWNGRIQCSA-N 0 2 566.473 6.629 1 0 KKAFLN COc1ncc(-c2ccc3nc(N)c(-c4ccccc4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000103264470 562821929 /nfs/dbraw/zinc/82/19/29/562821929.db2.gz ISKUKBKBISOCEK-UHFFFAOYSA-N 0 2 518.545 5.634 1 0 KKAFLN COc1cc(O)cc2c1C(=O)C[C@@H](c1ccc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(O)c-4c3=O)c1)O2 ZINC000103291072 562824186 /nfs/dbraw/zinc/82/41/86/562824186.db2.gz PENVZGWIOSIDJF-DEOSSOPVSA-N 0 2 554.507 5.370 1 0 KKAFLN CC1(C)CC[C@]2(CC(=O)N[C@H](Cc3c[nH+]c[nH]3)C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000103294851 562824451 /nfs/dbraw/zinc/82/44/51/562824451.db2.gz QXVCUMULLUFMAE-PAYIRBEASA-N 0 2 607.880 7.074 1 0 KKAFLN CC1(C)CC[C@]2(CC(=O)N[C@H](Cc3c[nH]c[nH+]3)C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000103294851 562824452 /nfs/dbraw/zinc/82/44/52/562824452.db2.gz QXVCUMULLUFMAE-PAYIRBEASA-N 0 2 607.880 7.074 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@@](C)(OCC(C)(C)O)CC2)c2ncnn21 ZINC000115998748 562829123 /nfs/dbraw/zinc/82/91/23/562829123.db2.gz QHSLBCLRNKKZOX-BGTNAKSDSA-N 0 2 612.731 5.106 1 0 KKAFLN CCc1[nH+]c2ccccc2n1Cc1ccc(-c2nccnc2[N-]S(=O)(=O)c2ccccc2Cl)cc1 ZINC000118908907 562830805 /nfs/dbraw/zinc/83/08/05/562830805.db2.gz NSVOPLXMHFTYPZ-UHFFFAOYSA-N 0 2 504.015 5.558 1 0 KKAFLN COc1ncc(-c2ccc3c(c2)[nH+]cc(C(N)=O)c3Nc2cc(C(=O)[O-])cc([C@H](C)C(C)C)c2)c(OC)n1 ZINC000145323546 562837031 /nfs/dbraw/zinc/83/70/31/562837031.db2.gz XKKNUBKQASRZCH-OAHLLOKOSA-N 0 2 515.570 5.009 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](Oc3ccc(C(C)=O)cc3)CC2)c2ncnn21 ZINC000150533208 562843844 /nfs/dbraw/zinc/84/38/44/562843844.db2.gz IHBVNYQUNZPLRU-JSEFLNQRSA-N 0 2 644.732 6.210 1 0 KKAFLN C[NH+](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ncc(-c3ccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)[NH+](C)C)nc4c3)o2)cc1)c1ccccc1 ZINC000150599284 562846949 /nfs/dbraw/zinc/84/69/49/562846949.db2.gz KZUJWSNYJOUTAI-HTNZGVODSA-N 0 2 764.931 7.084 1 0 KKAFLN Cc1ccc(-c2ccc(NC(=O)c3cc(I)cc(I)c3O)cc2)cc1 ZINC000169328451 562858391 /nfs/dbraw/zinc/85/83/91/562858391.db2.gz QVEDRWJLUCIQRV-UHFFFAOYSA-N 0 2 555.153 5.829 1 0 KKAFLN Cn1ccnc1-c1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000206165201 562876411 /nfs/dbraw/zinc/87/64/11/562876411.db2.gz DECPOZZTDMVNMX-UHFFFAOYSA-N 0 2 509.513 5.517 1 0 KKAFLN COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc21 ZINC000215511531 562877345 /nfs/dbraw/zinc/87/73/45/562877345.db2.gz DHYZBFQCLKLPTG-UHFFFAOYSA-N 0 2 527.002 6.022 1 0 KKAFLN COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ncns3)ccc21 ZINC000215511461 562877365 /nfs/dbraw/zinc/87/73/65/562877365.db2.gz BXXHSWZOLFWSPZ-UHFFFAOYSA-N 0 2 527.002 6.022 1 0 KKAFLN O=S(=O)(Nc1ccncn1)c1ccc2c(ccnc2-c2ccc(C(F)(F)F)cc2Br)c1 ZINC000215495069 562877394 /nfs/dbraw/zinc/87/73/94/562877394.db2.gz HRELXNQPVKVZFI-UHFFFAOYSA-N 0 2 509.307 5.274 1 0 KKAFLN COc1cc(Cl)ccc1-c1ccc(-c2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc32)c(OC)c1 ZINC000215518839 562877398 /nfs/dbraw/zinc/87/73/98/562877398.db2.gz HJDUNWNQLHYTQR-UHFFFAOYSA-N 0 2 533.009 5.830 1 0 KKAFLN COc1cc(-c2cccc(C(F)(F)F)c2)ccc1-c1ncnc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000215524164 562877403 /nfs/dbraw/zinc/87/74/03/562877403.db2.gz WBJCKWKCKWGVEO-UHFFFAOYSA-N 0 2 537.523 5.582 1 0 KKAFLN COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nc(C(F)(F)F)cs3)ccc21 ZINC000225053835 562880665 /nfs/dbraw/zinc/88/06/65/562880665.db2.gz MFVQSGLEXFRRNK-UHFFFAOYSA-N 0 2 533.475 6.205 1 0 KKAFLN COc1cc(-c2ccc3[nH]ccc3c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225121319 562880724 /nfs/dbraw/zinc/88/07/24/562880724.db2.gz OBPOBKUDUDNFRU-UHFFFAOYSA-N 0 2 507.575 5.650 1 0 KKAFLN COc1cc(-c2ccc(C)c(Cl)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225122794 562880801 /nfs/dbraw/zinc/88/08/01/562880801.db2.gz KVOUXZJANUUUMB-UHFFFAOYSA-N 0 2 517.010 6.130 1 0 KKAFLN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc(N6CCCC6)sc5c(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 ZINC000299823665 562882971 /nfs/dbraw/zinc/88/29/71/562882971.db2.gz VDCWBKSADLPPOZ-FMBQBKBCSA-N 0 2 807.963 6.258 1 0 KKAFLN O=C([O-])C1CC[NH+](c2ccc(Nc3ncc(C(=O)Nc4c(F)cccc4Cl)c(NC[C@@H]4CCCO4)n3)cc2)CC1 ZINC000299852145 562890843 /nfs/dbraw/zinc/89/08/43/562890843.db2.gz OBUNCICRXATIOL-FQEVSTJZSA-N 0 2 569.037 5.157 1 0 KKAFLN CC[C@@H](C)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)[O-])n2CC(OC)OC)cc[nH+]1 ZINC000299857130 562892084 /nfs/dbraw/zinc/89/20/84/562892084.db2.gz CPLDEGFBMDVVMO-DVFVSVACSA-N 0 2 500.596 5.271 1 0 KKAFLN O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccc(-c2cn(-c3ccccc3)nn2)cc1O)c1ccc(-c2cn(-c3ccccc3)nn2)cc1O ZINC000299860830 562893067 /nfs/dbraw/zinc/89/30/67/562893067.db2.gz HGJOLTCLYJRDSX-UHFFFAOYSA-N 0 2 796.458 8.788 1 0 KKAFLN COc1ccc(CSc2ccc(C(=O)c3cc(Cl)c(Cl)n3-c3c(Cl)c(Cl)[nH]c3C(=O)c3ccc(SCc4ccc(OC)cc4)cc3O)c(O)c2)cc1 ZINC000299863583 562893830 /nfs/dbraw/zinc/89/38/30/562893830.db2.gz LDJNKDOQKMBGJU-UHFFFAOYSA-N 0 2 814.596 10.894 1 0 KKAFLN COc1ccccc1C[N@H+](C)CCCCCCOc1cccc(-c2cc(O)c3c(=O)c(OC)c(OC)cc-3o2)c1 ZINC000473117372 562899173 /nfs/dbraw/zinc/89/91/73/562899173.db2.gz YZQTYOSPSMIVKH-UHFFFAOYSA-N 0 2 547.648 6.263 1 0 KKAFLN COc1ccccc1C[N@@H+](C)CCCCCCOc1cccc(-c2cc(O)c3c(=O)c(OC)c(OC)cc-3o2)c1 ZINC000473117372 562899174 /nfs/dbraw/zinc/89/91/74/562899174.db2.gz YZQTYOSPSMIVKH-UHFFFAOYSA-N 0 2 547.648 6.263 1 0 KKAFLN O=c1cc(-c2ccccc2)oc2cc(OCCCCN=c3[nH]c4ccc(Br)cc4s3)cc(O)c12 ZINC000473154035 562902028 /nfs/dbraw/zinc/90/20/28/562902028.db2.gz DRDDQPPSAMCIHC-UHFFFAOYSA-N 0 2 537.435 6.231 1 0 KKAFLN CCCC(=O)c1ccc2[nH]c(=NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1 ZINC000473154734 562902246 /nfs/dbraw/zinc/90/22/46/562902246.db2.gz KZLLLPMXGBABTJ-UHFFFAOYSA-N 0 2 528.630 6.451 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc(=O)c-5c(O)c4OCc4ccccc4)ccc3O[C@H]2CO)ccc1O ZINC000653687480 562906573 /nfs/dbraw/zinc/90/65/73/562906573.db2.gz SNXNJCHNDFOVAZ-UNVMMQEESA-N 0 2 660.675 6.911 1 0 KKAFLN CCCCCCOc1cc(=O)c2c(O)c(OCCCCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653691250 562906770 /nfs/dbraw/zinc/90/67/70/562906770.db2.gz PDTFVEVNPHTRLA-SHUZPENHSA-N 0 2 648.749 7.671 1 0 KKAFLN COc1ccc(Cc2nc(SC3CCCCCC3)[nH]c(=O)c2I)cc1OC ZINC000653714197 562908330 /nfs/dbraw/zinc/90/83/30/562908330.db2.gz QTDFETSQRHJXLU-UHFFFAOYSA-N 0 2 500.402 5.210 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCCc3cccc(OC)c3)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000653757174 562911018 /nfs/dbraw/zinc/91/10/18/562911018.db2.gz SDYJMHYOIVOVJZ-UHFFFAOYSA-N 0 2 691.854 7.399 1 0 KKAFLN [O-]c1c(Cl)cc2c(c1Cl)CCc1cc(Cl)c(O)c(c1)-c1cc(cc(Cl)c1O)/C=C\c1c(Cl)cc-2c(O)c1Cl ZINC000082181725 565121857 /nfs/dbraw/zinc/12/18/57/565121857.db2.gz MDOMQLVGLJBUIB-RQOWECAXSA-N 0 2 629.150 10.032 1 0 biogenic,in-vitro KKAFLN O=C1/C(=C/C=C/c2ccccc2)N=C(c2ccccc2)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000005579703 561696965 /nfs/dbraw/zinc/69/69/65/561696965.db2.gz IQNUTSKHJKAKBB-OBJYXWAWSA-N 0 2 512.616 5.335 1 0 KKAFLN O=C1/C(=C\c2cccc(Oc3ccccc3)c2)S(=O)(=O)[C@@H](c2ccccc2)N1c1ccccc1Cl ZINC000005939614 561700410 /nfs/dbraw/zinc/70/04/10/561700410.db2.gz OMXVPNHXIPSLOC-QWYUUOJISA-N 0 2 501.991 6.634 1 0 KKAFLN CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1 ZINC000012358283 561710375 /nfs/dbraw/zinc/71/03/75/561710375.db2.gz RSGKRXYALRQDEK-SANMLTNESA-N 0 2 507.608 6.312 1 0 KKAFLN CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1 ZINC000012358281 561710409 /nfs/dbraw/zinc/71/04/09/561710409.db2.gz IFTRHBWQNKERFM-VWLOTQADSA-N 0 2 512.027 6.957 1 0 KKAFLN CCCc1cc(Oc2ccc(C(C)C)cc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1 ZINC000012358484 561710432 /nfs/dbraw/zinc/71/04/32/561710432.db2.gz WHRFBVLXQHYSAS-NDEPHWFRSA-N 0 2 519.663 7.427 1 0 KKAFLN C/C(=C\[C@@H](C)n1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 ZINC000013558139 561719139 /nfs/dbraw/zinc/71/91/39/561719139.db2.gz ZOBRSOCMGBFNJL-ATGUSINASA-N 0 2 501.461 5.355 1 0 KKAFLN CC(C)[C@@H](c1cccc(NS(=O)(=O)c2cccc3cccnc32)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000014943450 561741665 /nfs/dbraw/zinc/74/16/65/561741665.db2.gz LKWOENQGRXKRQP-SANMLTNESA-N 0 2 532.662 6.141 1 0 KKAFLN CCC[C@@H](c1cccc(NS(=O)(=O)c2cccc3cccnc32)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000014943448 561741755 /nfs/dbraw/zinc/74/17/55/561741755.db2.gz UJHPSSIRIQYFHE-QHCPKHFHSA-N 0 2 532.662 6.285 1 0 KKAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C(=C/Cn2oc(=O)[nH]c2=O)c2ccc(Cl)cc2)c1 ZINC000025966723 561763123 /nfs/dbraw/zinc/76/31/23/561763123.db2.gz FVWNOIWMWFZLBS-ZMOGYAJESA-N 0 2 583.950 6.476 1 0 KKAFLN CCCc1nc(C[N@@H+]2CCN(c3ccccc3)C[C@H]2C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026376271 561782034 /nfs/dbraw/zinc/78/20/34/561782034.db2.gz OJBDZHJIPQIGAJ-HSZRJFAPSA-N 0 2 576.705 5.140 1 0 KKAFLN CCCc1nc(C[N@H+]2CCN(c3ccccc3)C[C@H]2C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026376271 561782035 /nfs/dbraw/zinc/78/20/35/561782035.db2.gz OJBDZHJIPQIGAJ-HSZRJFAPSA-N 0 2 576.705 5.140 1 0 KKAFLN CCCc1[nH+]c(CN2CCN(c3ccccc3)C[C@H]2C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026376271 561782036 /nfs/dbraw/zinc/78/20/36/561782036.db2.gz OJBDZHJIPQIGAJ-HSZRJFAPSA-N 0 2 576.705 5.140 1 0 KKAFLN CCCc1[nH+]c(CN(Cc2ccccc2)C(=O)Cc2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026376140 561782054 /nfs/dbraw/zinc/78/20/54/561782054.db2.gz JJEKQVJYSYWGCQ-UHFFFAOYSA-N 0 2 625.733 6.201 1 0 KKAFLN O=C([O-])[C@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000026961309 561829704 /nfs/dbraw/zinc/82/97/04/561829704.db2.gz RGAGUHBLKQOAIG-RUZDIDTESA-N 0 2 520.416 5.408 1 0 KKAFLN CCC(C)(C)c1ccc(S(=O)(=O)Nc2ncnc(OCCOc3ncc(Br)cn3)c2-c2ccc(C)cc2)cc1 ZINC000026992807 561832824 /nfs/dbraw/zinc/83/28/24/561832824.db2.gz XWEIDHGQLRWUTR-UHFFFAOYSA-N 0 2 612.550 5.951 1 0 KKAFLN COc1ccccc1Sc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(Br)cn1 ZINC000027077857 561834458 /nfs/dbraw/zinc/83/44/58/561834458.db2.gz VPKFBXMVSAVCOM-UHFFFAOYSA-N 0 2 646.589 5.745 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(C[N@H+](Cc2cscn2)Cc2ccccc2)cc1-c1ccccc1C)C(=O)[O-] ZINC000027195176 561844254 /nfs/dbraw/zinc/84/42/54/561844254.db2.gz CWKUHZMAENOGGX-LJAQVGFWSA-N 0 2 559.757 6.257 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(C[N@@H+](Cc2cscn2)Cc2ccccc2)cc1-c1ccccc1C)C(=O)[O-] ZINC000027195176 561844255 /nfs/dbraw/zinc/84/42/55/561844255.db2.gz CWKUHZMAENOGGX-LJAQVGFWSA-N 0 2 559.757 6.257 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(NCc2cn(Cc3ccc(-c4ccccc4)cc3)c[nH+]2)cc1-c1ccccc1)C(=O)[O-] ZINC000027438455 561860466 /nfs/dbraw/zinc/86/04/66/561860466.db2.gz ADQZTKWUARPOTO-XIFFEERXSA-N 0 2 590.749 6.814 1 0 KKAFLN O=C([O-])CCCCN1CC[NH+]([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 ZINC000027518217 561862051 /nfs/dbraw/zinc/86/20/51/561862051.db2.gz SVVJEDRBKOBRPP-HSZRJFAPSA-N 0 2 532.525 5.855 1 0 KKAFLN CC(C)(c1nc(-c2ccccc2)c(C(=O)OCCc2ccccc2)s1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl ZINC000028109005 561902779 /nfs/dbraw/zinc/90/27/79/561902779.db2.gz WQZDOPPAAWCMDI-UHFFFAOYSA-N 0 2 607.519 6.077 1 0 KKAFLN CC(C)COC(=O)c1sc(C(C)(C)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)nc1-c1ccccc1 ZINC000028116796 561903942 /nfs/dbraw/zinc/90/39/42/561903942.db2.gz BOQAMFAQAXSFIX-UHFFFAOYSA-N 0 2 559.475 5.490 1 0 KKAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@H](c2cccc(Cl)c2)C1C(=O)OCCC(c1ccccn1)c1ccccn1 ZINC000028568243 561937246 /nfs/dbraw/zinc/93/72/46/561937246.db2.gz BYUOFIBSOBKYKW-JSXOWFROSA-N 0 2 503.986 6.055 1 0 KKAFLN O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)c3[nH]cc(CCCCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028978086 561987548 /nfs/dbraw/zinc/98/75/48/561987548.db2.gz CKXJADBCEBWSHG-NSOVKSMOSA-N 0 2 610.733 5.108 1 0 KKAFLN COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)cc1 ZINC000029123764 561996989 /nfs/dbraw/zinc/99/69/89/561996989.db2.gz CNTQGDRAAHSWDB-SANMLTNESA-N 0 2 532.612 5.883 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(O)c(C/C=C(\C)CCC=C(C)C)c(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000029347938 562016645 /nfs/dbraw/zinc/01/66/45/562016645.db2.gz DOIVJLSCACGVGR-IEECAZRNSA-N 0 2 616.663 6.400 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000029347938 562016646 /nfs/dbraw/zinc/01/66/46/562016646.db2.gz DOIVJLSCACGVGR-IEECAZRNSA-N 0 2 616.663 6.400 1 0 KKAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802395 562041885 /nfs/dbraw/zinc/04/18/85/562041885.db2.gz DJUDJCFUDCLJSQ-UHFFFAOYSA-N 0 2 545.523 5.691 1 0 KKAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5F)no4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802371 562041909 /nfs/dbraw/zinc/04/19/09/562041909.db2.gz GVQBOJQAYUWFEZ-UHFFFAOYSA-N 0 2 546.511 5.086 1 0 KKAFLN COc1ccc2c(=O)cc(-c3ccc(O)c(-c4c(=O)cc(O)c5c(O)cc(-c6ccc(O)cc6)oc4-5)c3)oc2c1 ZINC000070450806 560049232 /nfs/dbraw/zinc/04/92/32/560049232.db2.gz LZEKELFEQPQVCM-UHFFFAOYSA-N 0 2 536.492 5.731 1 0 biogenic,in-vitro KKAFLN COc1cc(O)c2c(c1)O[C@@H](c1ccc(Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O)cc1)CC2=O ZINC000086050540 560066038 /nfs/dbraw/zinc/06/60/38/560066038.db2.gz TZBLLOYCSKFUSP-RUZDIDTESA-N 0 2 554.507 5.790 1 0 biogenic,in-vitro KKAFLN COc1cc(O)c2c(c1)O[C@@H](c1ccc(Oc3cc(-c4cc(O)c5c(=O)cc(O)cc-5o4)ccc3O)cc1)CC2=O ZINC000086050540 560066039 /nfs/dbraw/zinc/06/60/39/560066039.db2.gz TZBLLOYCSKFUSP-RUZDIDTESA-N 0 2 554.507 5.790 1 0 biogenic,in-vitro KKAFLN [O-]c1c(Cl)cc2c(c1Cl)CCc1cc(Cl)c(O)c(c1)-c1cc(cc(Cl)c1O)/C=C\c1ccc-2c(O)c1Cl ZINC000085947366 560066282 /nfs/dbraw/zinc/06/62/82/560066282.db2.gz SCOUMBPIYBHEHN-IWQZZHSRSA-N 0 2 594.705 9.379 1 0 biogenic,in-vitro KKAFLN CC[C@H](O)[C@H](CCCO)Oc1cc(O)cc2oc(-c3cc(Cc4ccccc4)c(O)c(CC(C)C)c3)c(O)c(=O)c12 ZINC000085569394 560069965 /nfs/dbraw/zinc/06/99/65/560069965.db2.gz XTYNSLBUSTUDOY-UIOOFZCWSA-N 0 2 562.659 5.657 1 0 biogenic,in-vitro KKAFLN CC(C)=CCC[C@@]1(C)Oc2c3c(c(O)cc2O)-c2oc4cc(O)c(CC=C(C)C)c(=O)c-4c(O)c2C[C@@H]31 ZINC000049113059 562664621 /nfs/dbraw/zinc/66/46/21/562664621.db2.gz NNOHQDGLBSBWNG-YVGXBJCXSA-N 0 2 504.579 6.328 1 0 KKAFLN CC(C)=CCC[C@@]1(C)Oc2c3c(c(O)cc2O)-c2oc4cc(O)c(CC=C(C)C)c(O)c4c(=O)c2C[C@@H]31 ZINC000049113059 562664622 /nfs/dbraw/zinc/66/46/22/562664622.db2.gz NNOHQDGLBSBWNG-YVGXBJCXSA-N 0 2 504.579 6.328 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2COC(=O)c2cccc(Cl)c2)ccc1O ZINC000049694833 562669771 /nfs/dbraw/zinc/66/97/71/562669771.db2.gz LJTPOGJBTKOYFA-PDDLMNHVSA-N 0 2 618.978 5.683 1 0 KKAFLN Cc1cn(Cc2ccc(Cl)cc2Cl)c2c1cc(F)cc2-c1nnc(NS(=O)(=O)c2cc(Cl)c(Cl)s2)o1 ZINC000049774787 562678743 /nfs/dbraw/zinc/67/87/43/562678743.db2.gz CTWLAZLRHVGONE-UHFFFAOYSA-N 0 2 606.315 7.663 1 0 KKAFLN Cc1cn(Cc2ccc(Cl)cc2Cl)c2c1cc(F)cc2-c1nc(NS(=O)(=O)c2cc(Cl)c(Cl)s2)no1 ZINC000049775481 562679102 /nfs/dbraw/zinc/67/91/02/562679102.db2.gz FKSFUQRGCQKPTK-UHFFFAOYSA-N 0 2 606.315 7.663 1 0 KKAFLN CC(=O)c1ccc(-n2c(=O)c3ccccc3nc2-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(N3CCOCC3)s2)cc1 ZINC000049780692 562682090 /nfs/dbraw/zinc/68/20/90/562682090.db2.gz UEWOOTASXFBXLM-UHFFFAOYSA-N 0 2 585.707 5.224 1 0 KKAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1 ZINC000049803208 562686087 /nfs/dbraw/zinc/68/60/87/562686087.db2.gz RMDMQWBLROBEJO-SANMLTNESA-N 0 2 561.497 5.667 1 0 KKAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1 ZINC000049803208 562686088 /nfs/dbraw/zinc/68/60/88/562686088.db2.gz RMDMQWBLROBEJO-SANMLTNESA-N 0 2 561.497 5.667 1 0 KKAFLN CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC(=S)Nc6ccccc6)CC[C@]5(C)[C@H]4CC[C@H]23)C1(C)C ZINC000049803702 562686187 /nfs/dbraw/zinc/68/61/87/562686187.db2.gz COHPFPKNFGTJLS-DWTAHWIJSA-N 0 2 591.946 10.215 1 0 KKAFLN O=C(Nc1ccc2c(O)cc(S(=O)(=O)Nc3cccc(CO)c3)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)Nc3cccc(CO)c3)cc2c1 ZINC000049844779 562688621 /nfs/dbraw/zinc/68/86/21/562688621.db2.gz VUEPYTOWAFSBTM-UHFFFAOYSA-N 0 2 714.778 5.634 1 0 KKAFLN O=C([O-])c1ccc(OCCc2c3cc(Cl)ccc3n(C(c3ccccc3)c3ccccc3)c2CCNS(=O)(=O)CC[NH+]2CCSCC2)cc1 ZINC000049889172 562691823 /nfs/dbraw/zinc/69/18/23/562691823.db2.gz WLCWVNNTXMSLJN-UHFFFAOYSA-N 0 2 718.341 6.763 1 0 KKAFLN COCC/C(SC(=O)OC(C)C)=C(\C)N(C=O)CCCCCCCCCCCCN(C=O)/C(C)=C(/CCOC)SC(=O)OC(C)C ZINC000058548559 562699122 /nfs/dbraw/zinc/69/91/22/562699122.db2.gz WMSHIAASQVUXJU-SZDCHMHBSA-N 0 2 688.994 8.897 1 0 KKAFLN CC(C)(C)S[C@@H]1OC(=O)C[C@@H]1NC(=O)CN1c2ccccc2C(c2ccccc2)=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O ZINC000058548376 562699129 /nfs/dbraw/zinc/69/91/29/562699129.db2.gz NNERGVKRVXDURE-NTWBYJAHSA-N 0 2 717.166 6.450 1 0 KKAFLN FC(F)(F)C1(c2nnc(-c3nn(-c4ccccc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)s2)CC1 ZINC000058583745 562700149 /nfs/dbraw/zinc/70/01/49/562700149.db2.gz GCSATLOGNWPROA-UHFFFAOYSA-N 0 2 562.408 6.598 1 0 KKAFLN Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4nc(C)c(=O)[nH]c34)c3ccccc23)cc1 ZINC000058583666 562700177 /nfs/dbraw/zinc/70/01/77/562700177.db2.gz KMZDOSYNFYOWNE-UHFFFAOYSA-N 0 2 573.657 7.420 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCc3ccccc3OC)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000072316987 562733102 /nfs/dbraw/zinc/73/31/02/562733102.db2.gz NKVLENIRXUJTOR-UHFFFAOYSA-N 0 2 547.655 6.649 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCCc3ccc(F)cc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000073197354 562735327 /nfs/dbraw/zinc/73/53/27/562735327.db2.gz SGICQOPXUHBZIZ-UHFFFAOYSA-N 0 2 549.646 6.822 1 0 KKAFLN COc1cccc([C@@H](CC(=O)CCc2ccc3cc(OC)ccc3c2)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1 ZINC000073312485 562737909 /nfs/dbraw/zinc/73/79/09/562737909.db2.gz SUUVNWCZSXLJOX-JGCGQSQUSA-N 0 2 599.709 6.699 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccc(O)cc3)ccc2c1 ZINC000073314068 562737981 /nfs/dbraw/zinc/73/79/81/562737981.db2.gz DWRYOZQMPVMGPY-HKBQPEDESA-N 0 2 585.682 6.396 1 0 KKAFLN O=C(COc1ccc(-c2cc3ccccc3[nH]2)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000082152149 562740001 /nfs/dbraw/zinc/74/00/01/562740001.db2.gz RWRYPSCTOQUAST-UHFFFAOYSA-N 0 2 504.593 5.110 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000082181739 562741877 /nfs/dbraw/zinc/74/18/77/562741877.db2.gz CGNJSLAZLYEAJR-JMUIDKNASA-N 0 2 667.850 5.300 1 0 KKAFLN O=c1cc(OCc2ccccc2)cc2oc(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)c(OCc3ccccc3)c(O)c1-2 ZINC000084564476 562743334 /nfs/dbraw/zinc/74/33/34/562743334.db2.gz JVDLTTOJECGMFV-UHFFFAOYSA-N 0 2 662.738 9.482 1 0 KKAFLN Oc1c(Br)cc([C@H](O)c2nccc3c4cc(Br)ccc4[nH]c32)cc1Br ZINC000084652568 562746572 /nfs/dbraw/zinc/74/65/72/562746572.db2.gz AUGUEGFHBNYNML-KRWDZBQOSA-N 0 2 527.010 5.791 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(C)cc6)cc(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000095536708 562754090 /nfs/dbraw/zinc/75/40/90/562754090.db2.gz DRQHEEXWOUGFAE-CBZWEFONSA-N 0 2 774.779 6.405 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6)cc(=O)c-5c(O)c4O)ccc3O[C@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000095536764 562754111 /nfs/dbraw/zinc/75/41/11/562754111.db2.gz VVMJPLHVXLEJDP-ROUMXBAISA-N 0 2 815.615 7.095 1 0 KKAFLN COc1ccc(NC(=O)COc2cc(=O)c3c(O)c(O)c(-c4ccc5c(c4)O[C@@H](c4ccc(OCC(=O)Nc6ccc(OC)cc6)c(OC)c4)[C@H](CO)O5)oc-3c2)cc1 ZINC000095536771 562754119 /nfs/dbraw/zinc/75/41/19/562754119.db2.gz KISBLJIONNDZHV-MVNOZWHVSA-N 0 2 806.777 5.805 1 0 KKAFLN CCOc1ccc2nc(Sc3ccc(NS(=O)(=O)c4cc(Cl)cc(Cl)c4OS(=O)(=O)c4cc(Cl)cc(Cl)c4O)cc3)sc2c1 ZINC000095544635 562757744 /nfs/dbraw/zinc/75/77/44/562757744.db2.gz UWIVQQLNASJYQV-UHFFFAOYSA-N 0 2 752.528 8.734 1 0 KKAFLN CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1 ZINC000095549269 562759881 /nfs/dbraw/zinc/75/98/81/562759881.db2.gz JOVNGVQOQOZDTI-NRIYAWEVSA-N 0 2 794.009 6.350 1 0 KKAFLN COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccco4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(O)cc2)cc1 ZINC000095552964 562760796 /nfs/dbraw/zinc/76/07/96/562760796.db2.gz QHQGXRZZEDTTTN-AREMUKBSSA-N 0 2 584.698 5.217 1 0 KKAFLN CC(C)C#C[C@H](c1ccc(C2(C(F)(F)F)N=N2)cc1)[N@@H+]1CC[C@H](CC(=O)[O-])C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000095552956 562760835 /nfs/dbraw/zinc/76/08/35/562760835.db2.gz CTIXSYGGXMDSBQ-NTUVXCKYSA-N 0 2 551.531 7.515 1 0 KKAFLN CC(C)C#C[C@H](c1ccc(C2(C(F)(F)F)N=N2)cc1)[N@H+]1CC[C@H](CC(=O)[O-])C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000095552956 562760836 /nfs/dbraw/zinc/76/08/36/562760836.db2.gz CTIXSYGGXMDSBQ-NTUVXCKYSA-N 0 2 551.531 7.515 1 0 KKAFLN C[C@H](C(=O)[O-])c1ccc([C@@H](c2ccc(Cl)cc2)[NH+]2CCC(C)CC2)c(-c2ccc(C(F)(F)F)cc2)c1 ZINC000095560474 562763067 /nfs/dbraw/zinc/76/30/67/562763067.db2.gz DUXONYIBZGWJQJ-UZTOHYMASA-N 0 2 516.003 8.035 1 0 KKAFLN CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]21C)CC[C@H](OC(=O)NCCNS(=O)(=O)C(F)(F)F)C4(C)C)C(C)(C)O ZINC000095562167 562763598 /nfs/dbraw/zinc/76/35/98/562763598.db2.gz UXEQQOCFFHPECR-ZXLGZNBOSA-N 0 2 736.935 5.510 1 0 KKAFLN c1ccc(CN(Cc2ccccc2)[C@H](c2nnnn2-c2ccc3c(c2)OCCO3)c2ccnc3ccccc32)cc1 ZINC000095570734 562768442 /nfs/dbraw/zinc/76/84/42/562768442.db2.gz SEELQFMPORHBDW-YTTGMZPUSA-N 0 2 540.627 5.774 3 0 KKAFLN O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(Cl)c(F)c2-c2ccnnc2)cc1F ZINC000095585523 562773623 /nfs/dbraw/zinc/77/36/23/562773623.db2.gz VSEUPTXBJFIMIY-UHFFFAOYSA-N 0 2 516.338 5.173 1 0 KKAFLN Nc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)[N-]c3ccncn3)cc2Cl)cc[nH+]1 ZINC000095584872 562773370 /nfs/dbraw/zinc/77/33/70/562773370.db2.gz HHHUWVDIARYYBY-UHFFFAOYSA-N 0 2 506.346 5.160 1 0 KKAFLN O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2C2CCOCC2)cc1F ZINC000095584955 562773416 /nfs/dbraw/zinc/77/34/16/562773416.db2.gz DDIMVYLYYDMLNI-UHFFFAOYSA-N 0 2 521.489 5.322 1 0 KKAFLN COc1cc2nc(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(Nc3ccc(S(C)(=O)=O)cc3F)c2cc1OC ZINC000095591249 562775550 /nfs/dbraw/zinc/77/55/50/562775550.db2.gz MALQSTLACRSJTA-AYHJJNSGSA-N 0 2 601.701 5.276 1 0 KKAFLN O=C(NCCC1CC1)c1ccc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)cc1 ZINC000095593387 562776249 /nfs/dbraw/zinc/77/62/49/562776249.db2.gz VXMOGTFWHJOTAJ-UHFFFAOYSA-N 0 2 563.664 7.064 1 0 KKAFLN COc1ccc(Cc2nc(-c3cc(Br)c(O)c(Br)c3)cnc2Cl)cc1Br ZINC000095596423 562776964 /nfs/dbraw/zinc/77/69/64/562776964.db2.gz HEUIDAHIGZIDOU-UHFFFAOYSA-N 0 2 563.471 6.390 1 0 KKAFLN Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)OCCCC[C@@H](C)O2 ZINC000095599481 562778099 /nfs/dbraw/zinc/77/80/99/562778099.db2.gz KOGXUCMRWOSHRU-BVISUOFCSA-N 0 2 753.841 6.070 1 0 KKAFLN Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)OCCCC[C@H](C)O2 ZINC000095599889 562778422 /nfs/dbraw/zinc/77/84/22/562778422.db2.gz KOGXUCMRWOSHRU-YEVBJSIWSA-N 0 2 753.841 6.070 1 0 KKAFLN O=S(=O)(c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1)N1CCOCC1 ZINC000095602952 562780312 /nfs/dbraw/zinc/78/03/12/562780312.db2.gz YZNIDTMXTXWHEH-UHFFFAOYSA-N 0 2 605.091 6.433 1 0 KKAFLN COc1cc(Br)cc(Br)c1Oc1cc(Br)cc(Br)c1O ZINC000095606621 562782257 /nfs/dbraw/zinc/78/22/57/562782257.db2.gz ZMXOEWVGOVDWHT-UHFFFAOYSA-N 0 2 531.820 6.243 1 0 KKAFLN COc1cccc(C(=O)Cn2c(=O)c3cc(C4CC4)sc3n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2=O)c1 ZINC000096169965 562790930 /nfs/dbraw/zinc/79/09/30/562790930.db2.gz NFMSULBFOWOXHJ-UHFFFAOYSA-N 0 2 606.660 5.465 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(OCC(C)(C)O)CC2)c2c(F)cnn21 ZINC000096178389 562792674 /nfs/dbraw/zinc/79/26/74/562792674.db2.gz KCBHHNRDAGPPMD-UHFFFAOYSA-N 0 2 615.706 5.460 1 0 KKAFLN CC(C)C(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1 ZINC000096272233 562794009 /nfs/dbraw/zinc/79/40/09/562794009.db2.gz WFTLSXLLNZBMFE-ILOIYDBLSA-N 0 2 515.138 5.533 1 0 KKAFLN CCN(CC)C(=O)[C@@H](c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1 ZINC000096272895 562794336 /nfs/dbraw/zinc/79/43/36/562794336.db2.gz HHXQMLIHQFHIJU-SANMLTNESA-N 0 2 521.637 5.943 1 0 KKAFLN CC(=O)n1cc(-c2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3ncns3)cc21 ZINC000096921724 562801541 /nfs/dbraw/zinc/80/15/41/562801541.db2.gz FSFFGNVXROLSPZ-UHFFFAOYSA-N 0 2 546.556 5.040 1 0 KKAFLN CCCc1[nH+]c2c(cc(NC(=O)c3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000096935318 562804063 /nfs/dbraw/zinc/80/40/63/562804063.db2.gz GJJWDDROTHWGIF-UHFFFAOYSA-N 0 2 503.602 6.963 1 0 KKAFLN CCCc1cc(Oc2ccc(C(C)(C)C)cc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1 ZINC000098085304 562805789 /nfs/dbraw/zinc/80/57/89/562805789.db2.gz QDSLDBHRHAHSHX-NDEPHWFRSA-N 0 2 533.690 7.601 1 0 KKAFLN CCCC1(CCc2ccccc2)OC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccccn3)c2)C(=O)O1 ZINC000100032251 562806194 /nfs/dbraw/zinc/80/61/94/562806194.db2.gz XBRRPGJDAAOTLK-GIGWZHCTSA-N 0 2 536.650 5.848 1 0 KKAFLN CCCC1(CCc2ccccc2)OC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccccn3)c2)C(=O)O1 ZINC000100032249 562806197 /nfs/dbraw/zinc/80/61/97/562806197.db2.gz XBRRPGJDAAOTLK-PWUYWRBVSA-N 0 2 536.650 5.848 1 0 KKAFLN CCCC1(CCc2ccccc2)OC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(N)cn3)c2)C(=O)O1 ZINC000100032091 562806209 /nfs/dbraw/zinc/80/62/09/562806209.db2.gz XSDWBXWFQFLGKW-PWUYWRBVSA-N 0 2 551.665 5.430 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c1)C1CC1)CCCCCC2 ZINC000101169190 562809623 /nfs/dbraw/zinc/80/96/23/562809623.db2.gz QOQHQOWCJPWZGO-DEOSSOPVSA-N 0 2 547.595 6.366 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cccc4ccccc43)c1)C1CC1)CCCCCC2 ZINC000101475124 562810911 /nfs/dbraw/zinc/81/09/11/562810911.db2.gz JOGQYYSSUJZTPB-MUUNZHRXSA-N 0 2 529.658 6.500 1 0 KKAFLN COc1cc(-c2cc(SC)nc([N-]c3nc(NC(C)(C)C)[nH+]c(NC(C)(C)C)n3)n2)cc(OC)c1OC ZINC000101839513 562812269 /nfs/dbraw/zinc/81/22/69/562812269.db2.gz HBLXNSSGVNQLAZ-UHFFFAOYSA-N 0 2 528.683 5.241 1 0 KKAFLN CCOC(=O)C(=Cc1cccc(OC)c1OC)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103170562 562814810 /nfs/dbraw/zinc/81/48/10/562814810.db2.gz YFCRBJZXZJOALR-QXHVWWCLSA-N 0 2 533.602 5.494 1 0 KKAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)c1ncc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)o1 ZINC000103238256 562819096 /nfs/dbraw/zinc/81/90/96/562819096.db2.gz QFJWUKQNRLEEJJ-VWLOTQADSA-N 0 2 548.454 5.890 1 0 KKAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)c1ncc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)o1 ZINC000103238256 562819097 /nfs/dbraw/zinc/81/90/97/562819097.db2.gz QFJWUKQNRLEEJJ-VWLOTQADSA-N 0 2 548.454 5.890 1 0 KKAFLN O=C([O-])C[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)CCCCNc1cccc[nH+]1)c1cc(Cl)cc(Cl)c1 ZINC000138433390 562831892 /nfs/dbraw/zinc/83/18/92/562831892.db2.gz JHJAHOCSWUTJGR-DQEYMECFSA-N 0 2 587.504 5.004 1 0 KKAFLN C[NH+]1CCN(C[C@@H](O)COc2c(Br)cc(C3(c4cc(Br)c(OC[C@@H](O)CN5CC[NH+](C)CC5)c(Br)c4)CCCC3)cc2Br)CC1 ZINC000150572097 562845128 /nfs/dbraw/zinc/84/51/28/562845128.db2.gz FRIJBBZZVJQGPH-WMPKNSHKSA-N 0 2 882.371 5.571 1 0 KKAFLN CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2cccc(-n3ccc4c3cccc4-c3ccc(C(F)(F)F)cc3)c2)s1 ZINC000169307543 562853852 /nfs/dbraw/zinc/85/38/52/562853852.db2.gz KXUQBAVGZKLDRT-UHFFFAOYSA-N 0 2 570.618 6.840 1 0 KKAFLN CC(C)(C)n1nnnc1[C@H](c1ccco1)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000169308604 562854155 /nfs/dbraw/zinc/85/41/55/562854155.db2.gz DMCKYPGHYCPKAY-MHZLTWQESA-N 0 2 653.637 5.152 1 0 KKAFLN O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1cc(I)cc(I)c1O ZINC000169328453 562858383 /nfs/dbraw/zinc/85/83/83/562858383.db2.gz XZTONAZXDPRIPR-UHFFFAOYSA-N 0 2 575.571 6.174 1 0 KKAFLN O=S(=O)(Nc1nc(-c2ccccc2C(F)(F)F)nc2ccccc21)c1ccc(-c2ccnc(C(F)(F)F)c2)cc1 ZINC000169340095 562860558 /nfs/dbraw/zinc/86/05/58/562860558.db2.gz DTDJTRADYWEVKQ-UHFFFAOYSA-N 0 2 574.506 7.197 1 0 KKAFLN Cc1ccc(S(=O)(=O)Oc2c3cc(Br)c(O)c(C)c3oc(=O)c2NC(=O)c2ccc3c(c2)CCC(C)(C)O3)cc1 ZINC000169349096 562862460 /nfs/dbraw/zinc/86/24/60/562862460.db2.gz YFDUHVZEKBQEHL-UHFFFAOYSA-N 0 2 628.497 6.002 1 0 KKAFLN CCc1c(C(=O)N[C@H](C(=O)[O-])C2CCCCC2)nn(-c2cc[nH+]c3cc(Cl)ccc32)c1-c1c(OC)cccc1OC ZINC000169352856 562863271 /nfs/dbraw/zinc/86/32/71/562863271.db2.gz WZQNVNSPKOSEAU-MHZLTWQESA-N 0 2 577.081 6.084 1 0 KKAFLN Cn1cc(-c2cc(-c3ccncc3)cc(C(F)(F)F)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21 ZINC000205424368 562875345 /nfs/dbraw/zinc/87/53/45/562875345.db2.gz WKEINIMTMDYMQA-UHFFFAOYSA-N 0 2 515.542 5.578 1 0 KKAFLN O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccc3nccnc3c2)cc1F ZINC000205514405 562875486 /nfs/dbraw/zinc/87/54/86/562875486.db2.gz OXIKMOBJZKGNHO-UHFFFAOYSA-N 0 2 531.953 5.673 1 0 KKAFLN O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1O)c1ccc(Cl)cc1O ZINC000205694340 562875681 /nfs/dbraw/zinc/87/56/81/562875681.db2.gz SUAOKGAOBSNFQV-UHFFFAOYSA-N 0 2 544.605 6.946 1 0 KKAFLN O=S(=O)(Nc1nccs1)c1ccc2c(ccnc2N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000215506037 562877354 /nfs/dbraw/zinc/87/73/54/562877354.db2.gz BWTPPWJWWJDPDM-UHFFFAOYSA-N 0 2 520.467 5.126 1 0 KKAFLN COc1cc(Oc2cccc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000215519046 562877396 /nfs/dbraw/zinc/87/73/96/562877396.db2.gz ZRPIOLZRWCXYLY-UHFFFAOYSA-N 0 2 502.527 5.433 1 0 KKAFLN O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccc(C(F)(F)F)cc1O)c1ccc(C(F)(F)F)cc1O ZINC000216873696 562877486 /nfs/dbraw/zinc/87/74/86/562877486.db2.gz JTUHXUBIPJAPPC-UHFFFAOYSA-N 0 2 646.154 8.330 1 0 KKAFLN COc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc21 ZINC000225113463 562880728 /nfs/dbraw/zinc/88/07/28/562880728.db2.gz NKGHZLKJWHZFKH-UHFFFAOYSA-N 0 2 542.564 6.249 1 0 KKAFLN COc1cc(F)cc(-c2ccc(-c3nccc4cc(S(=O)(=O)Nc5ccncn5)ccc43)c(OC)c2)c1 ZINC000225153103 562880775 /nfs/dbraw/zinc/88/07/75/562880775.db2.gz HPNVKQIRXOEUDW-UHFFFAOYSA-N 0 2 516.554 5.316 1 0 KKAFLN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc(N6CCCC6)sc5c(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 ZINC000299823671 562883002 /nfs/dbraw/zinc/88/30/02/562883002.db2.gz VDCWBKSADLPPOZ-NAEOBDIRSA-N 0 2 807.963 6.258 1 0 KKAFLN O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccc(SCc2ccccc2)cc1O)c1ccc(SCc2ccccc2)cc1O ZINC000299868580 562895132 /nfs/dbraw/zinc/89/51/32/562895132.db2.gz RVMLXAIMGCLBNW-UHFFFAOYSA-N 0 2 754.544 10.877 1 0 KKAFLN CCCOc1cc(=O)c2c(O)c(OCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653701099 562907497 /nfs/dbraw/zinc/90/74/97/562907497.db2.gz WPQBCUYBRTZYCY-UHSQPCAPSA-N 0 2 564.587 5.331 1 0 KKAFLN O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@H]2Oc1ccc(C(F)(F)F)cc1-c1ccc(F)cn1 ZINC000653742645 562910220 /nfs/dbraw/zinc/91/02/20/562910220.db2.gz HIWLPNGXXFNDGE-OAQYLSRUSA-N 0 2 551.543 6.066 1 0 KKAFLN CCCc1cc(Cn2c(CC)[nH+]c3c2cc(C)cc3C)ccc1O[C@@H](C(=O)[N-]S(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2 ZINC000653749340 562910618 /nfs/dbraw/zinc/91/06/18/562910618.db2.gz GZABEWFFPRCWQI-KXQOOQHDSA-N 0 2 681.855 7.694 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCCc3ccc(F)cc3)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000653749437 562910632 /nfs/dbraw/zinc/91/06/32/562910632.db2.gz UMHMGTHMLDDPRV-UHFFFAOYSA-N 0 2 679.818 7.530 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=S)NC[C@H](C)c3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000653751498 562910683 /nfs/dbraw/zinc/91/06/83/562910683.db2.gz APMKQRTVQCWVSW-DEOSSOPVSA-N 0 2 561.751 7.780 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCc3ccc(OC)c(OC)c3)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000653754350 562910860 /nfs/dbraw/zinc/91/08/60/562910860.db2.gz WJNVIBVADFEWGY-UHFFFAOYSA-N 0 2 707.853 7.365 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCCc3ccc(OC)cc3)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000653757179 562911042 /nfs/dbraw/zinc/91/10/42/562911042.db2.gz ULMCNFITOCZJSF-UHFFFAOYSA-N 0 2 691.854 7.399 1 0 KKAFLN COc1cc(CCC(O)=CC(=O)CCCCCCC2CCCCC2)cc([C@H]2c3ccnc(N)c3C=C[C@]2(CO)Cc2ccc[nH]2)c1O ZINC000085631546 565165375 /nfs/dbraw/zinc/16/53/75/565165375.db2.gz KMSHCHSHJMHOLW-AEGYFVCZSA-N 0 2 640.845 7.254 1 0 biogenic,in-vitro KKAFLN COc1cc(CCC(=O)C=C(O)CCCCCCC2CCCCC2)cc([C@H]2c3ccnc(N)c3C=C[C@]2(CO)Cc2ccc[nH]2)c1O ZINC000085631546 565165379 /nfs/dbraw/zinc/16/53/79/565165379.db2.gz KMSHCHSHJMHOLW-AEGYFVCZSA-N 0 2 640.845 7.254 1 0 biogenic,in-vitro KKAFLN CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2cccs2)nc1 ZINC000002004398 561680332 /nfs/dbraw/zinc/68/03/32/561680332.db2.gz QJOCZMWMMREHAY-UHFFFAOYSA-N 0 2 557.723 5.273 1 0 KKAFLN CCCc1nc2c(cc(-c3nc4ccccc4n3C)cc2C)n1CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1C(=O)OC ZINC000003940102 561689152 /nfs/dbraw/zinc/68/91/52/561689152.db2.gz UGCQXMLNDCDBGG-MHZLTWQESA-N 0 2 611.724 5.611 1 0 KKAFLN CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1 ZINC000012358490 561710577 /nfs/dbraw/zinc/71/05/77/561710577.db2.gz BSYLKYWBLKSLBJ-VWLOTQADSA-N 0 2 512.027 6.957 1 0 KKAFLN CCCCc1[nH+]c2ccc(N(C)S(=O)(=O)CCC)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013732059 561725347 /nfs/dbraw/zinc/72/53/47/561725347.db2.gz WMFUISBCAOLGDW-UHFFFAOYSA-N 0 2 519.667 5.968 1 0 KKAFLN CS(=O)(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2s1 ZINC000014965615 561749782 /nfs/dbraw/zinc/74/97/82/561749782.db2.gz MVJOUDCJKKXKMC-UHFFFAOYSA-N 0 2 540.520 6.262 1 0 KKAFLN O=C1CS[C@@H](c2ccc(Cl)c(Cl)c2)N1CCN1C(=O)CS[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000026668605 561811785 /nfs/dbraw/zinc/81/17/85/561811785.db2.gz RBNOLOFHJQENIS-PMACEKPBSA-N 0 2 522.306 6.148 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OCc1ccccc1)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000026973999 561830646 /nfs/dbraw/zinc/83/06/46/561830646.db2.gz PDLRMEVVAPMLSR-MXBOTTGLSA-N 0 2 531.674 6.248 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OCc1ccccc1)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000026973984 561830672 /nfs/dbraw/zinc/83/06/72/561830672.db2.gz PDLRMEVVAPMLSR-SUYBVONHSA-N 0 2 531.674 6.248 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OCc1ccccc1)CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000026973991 561830716 /nfs/dbraw/zinc/83/07/16/561830716.db2.gz PDLRMEVVAPMLSR-HVNZXBJASA-N 0 2 531.674 6.248 1 0 KKAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ccccn2)c1 ZINC000027077729 561834452 /nfs/dbraw/zinc/83/44/52/561834452.db2.gz ZFQMMJJQAFLPQA-UHFFFAOYSA-N 0 2 550.637 5.229 1 0 KKAFLN CC(=O)[C@H]1CC[C@@H]2[C@@H]3[C@H](Sc4ccc(NC(O)=NS(=O)(=O)c5ccc(C)cc5)cc4)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000027315650 561851521 /nfs/dbraw/zinc/85/15/21/561851521.db2.gz YSNVGHNSFPEGCP-UAQPXJDSSA-N 0 2 634.864 7.518 1 0 KKAFLN CCCC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000027430384 561859204 /nfs/dbraw/zinc/85/92/04/561859204.db2.gz ZFRCSMMBLAERFG-DWACAAAGSA-N 0 2 511.640 5.374 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(NCc2cn(Cc3cccc4ccccc43)c[nH+]2)cc1-c1ccccc1)C(=O)[O-] ZINC000027867384 561887838 /nfs/dbraw/zinc/88/78/38/561887838.db2.gz CLZPPNRFLQMJGP-HKBQPEDESA-N 0 2 564.711 6.300 1 0 KKAFLN CC(C)=CCOC(=O)c1sc(C(C)(C)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)nc1-c1ccccc1 ZINC000028102811 561901922 /nfs/dbraw/zinc/90/19/22/561901922.db2.gz BUAMETILSPHQJG-UHFFFAOYSA-N 0 2 571.486 5.800 1 0 KKAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@@H](c2cccc(Cl)c2)C1C(=O)OCCC(c1ccccc1)c1ccccc1 ZINC000028568279 561937240 /nfs/dbraw/zinc/93/72/40/561937240.db2.gz OJSOLYAYFTWUPT-SYWZTQOGSA-N 0 2 502.010 7.265 1 0 KKAFLN CC(C)(C)C(=O)CN1c2ccccc2N(C2CCCCCC2)C(=O)N(CC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)C1=O ZINC000029061784 561995876 /nfs/dbraw/zinc/99/58/76/561995876.db2.gz ZRTOSCLSAJLFLV-UHFFFAOYSA-N 0 2 588.665 5.587 1 0 KKAFLN CC(C)Oc1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 ZINC000029129167 562001719 /nfs/dbraw/zinc/00/17/19/562001719.db2.gz SBPGOFBYNIDABV-GFCCVEGCSA-N 0 2 521.338 5.975 1 0 KKAFLN CCc1ccc(COc2ccc(C(=O)c3cn(CCCC(=O)[O-])c4ccccc34)cc2OCCC[NH+]2CCN(c3ccccc3OC)CC2)cc1 ZINC000029323886 562013144 /nfs/dbraw/zinc/01/31/44/562013144.db2.gz GBJSDICPVMYDFY-UHFFFAOYSA-N 0 2 689.853 7.478 1 0 KKAFLN Cc1cc(C)cc(OP(=O)(C[NH2+][C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])Oc2cc(C)cc(C)c2)c1 ZINC000029324262 562013304 /nfs/dbraw/zinc/01/33/04/562013304.db2.gz LQZHNCGFMPLPGR-HKBQPEDESA-N 0 2 543.600 7.481 1 0 KKAFLN COc1ccccc1N1CC[NH+](CCOc2cc(C(=O)c3cn(CCCC(=O)[O-])c4ccccc34)ccc2OCc2ccc(C)cc2)CC1 ZINC000029328012 562013620 /nfs/dbraw/zinc/01/36/20/562013620.db2.gz HCDPQKDJVUJXTF-UHFFFAOYSA-N 0 2 661.799 6.834 1 0 KKAFLN CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])N(Cc1c[nH+]cn1C)S(=O)(=O)c1ccccc1 ZINC000029232699 562009375 /nfs/dbraw/zinc/00/93/75/562009375.db2.gz KCGKTDGTUPTPRX-GLWZVXFGSA-N 0 2 660.881 6.601 1 0 KKAFLN CCCCc1[nH+]c2c(cccc2C)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)[O-])cc1 ZINC000029467258 562024713 /nfs/dbraw/zinc/02/47/13/562024713.db2.gz OCUKDZGOFYXWOT-LJAQVGFWSA-N 0 2 534.660 6.658 1 0 KKAFLN CC(C)C[C@H](NC(=O)OCc1ccccc1)c1nc(C(=O)NN2CC[C@@](CC(C)C)(NC(=O)OCc3ccccc3)C2=O)cs1 ZINC000029556100 562032025 /nfs/dbraw/zinc/03/20/25/562032025.db2.gz DLOSFXHCULMBNW-UBOZLPQGSA-N 0 2 635.787 5.745 1 0 KKAFLN COCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5cccc(F)c5)co4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802391 562041867 /nfs/dbraw/zinc/04/18/67/562041867.db2.gz VZODRLLXYBAWGB-UHFFFAOYSA-N 0 2 531.496 5.300 1 0 KKAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)no4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802377 562041873 /nfs/dbraw/zinc/04/18/73/562041873.db2.gz SUMNMUSMCVCNRE-UHFFFAOYSA-N 0 2 546.511 5.086 1 0 KKAFLN COc1ccc(-c2cc(=O)c3cc(O)c(-c4c(=O)c5c(O)cc(OC)cc5oc4-c4ccc(OC)cc4)c(OC)c3o2)cc1 ZINC000095918756 560054429 /nfs/dbraw/zinc/05/44/29/560054429.db2.gz OJNWGSSJVRDSGL-UHFFFAOYSA-N 0 2 594.572 6.346 1 0 biogenic,in-vitro KKAFLN COc1ccc(-c2cc(=O)c3cc(O)c(-c4c(O)c5c(=O)cc(OC)cc-5oc4-c4ccc(OC)cc4)c(OC)c3o2)cc1 ZINC000095918756 560054431 /nfs/dbraw/zinc/05/44/31/560054431.db2.gz OJNWGSSJVRDSGL-UHFFFAOYSA-N 0 2 594.572 6.346 1 0 biogenic,in-vitro KKAFLN CC(C)Cc1cc(-c2oc3cc(O)c4c(c3c(=O)c2O)O[C@@H](CCO)CC4)cc(Cc2cccc(O)c2)c1O ZINC000085569383 560069908 /nfs/dbraw/zinc/06/99/08/560069908.db2.gz SKRCENKNFREHIM-JOCHJYFZSA-N 0 2 532.589 5.148 1 0 biogenic,in-vitro KKAFLN COc1cc(-c2cc(O)c3c(=O)cc(O)cc-3o2)cc(-c2c(=O)cc(O)c3c(O)cc(-c4ccc(O)cc4)oc2-3)c1OC ZINC000085529962 560073559 /nfs/dbraw/zinc/07/35/59/560073559.db2.gz RQNXAFVREOYDNA-UHFFFAOYSA-N 0 2 582.517 5.446 1 0 endogenous,in-man KKAFLN CC(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](/[NH+]=C/c6ccc(F)c(F)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000043845782 562651005 /nfs/dbraw/zinc/65/10/05/562651005.db2.gz PKMKSKJNMXBRRG-URNUCLNKSA-N 0 2 581.832 9.574 1 0 KKAFLN CC(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](/[NH+]=C/c6ccc(F)c(F)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043845784 562651021 /nfs/dbraw/zinc/65/10/21/562651021.db2.gz PKMKSKJNMXBRRG-MEPQYOIJSA-N 0 2 581.832 9.574 1 0 KKAFLN COc1c(Br)c(Br)cc(Br)c1Oc1cc(Br)cc(Br)c1O ZINC000049776261 562679303 /nfs/dbraw/zinc/67/93/03/562679303.db2.gz DXFJHCHPUKLLGC-UHFFFAOYSA-N 0 2 610.716 7.006 1 0 KKAFLN Cc1cn(Cc2ccc(Cl)cc2Cl)c2c1cc(F)cc2-c1nnc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)o1 ZINC000049785898 562684163 /nfs/dbraw/zinc/68/41/63/562684163.db2.gz KIXWLNQYVKDCLT-UHFFFAOYSA-N 0 2 600.286 7.602 1 0 KKAFLN CC(=O)c1ccccc1-c1ccc(-c2ccnc(NC(=O)Nc3cc(N4CCOCC4)cc(C(F)(F)F)c3)n2)cn1 ZINC000052956290 562695998 /nfs/dbraw/zinc/69/59/98/562695998.db2.gz NGBOQLIIVBYICP-UHFFFAOYSA-N 0 2 562.552 5.908 1 0 KKAFLN Oc1ccc(Cl)cc1Cc1cc(Cl)cc(Cc2cc(Cl)cc(Cc3cc(Cl)ccc3O)c2O)c1O ZINC000066100026 562711202 /nfs/dbraw/zinc/71/12/02/562711202.db2.gz XXBHWNIHRAMHBM-UHFFFAOYSA-N 0 2 550.265 7.895 1 0 KKAFLN COc1ccc(CN[C@H](CCc2ccccc2)c2nc(Cc3ccccc3)c(N3CCCCC3)o2)cc1OC ZINC000072101126 562720276 /nfs/dbraw/zinc/72/02/76/562720276.db2.gz NOLABLPNMSQXME-MUUNZHRXSA-N 0 2 525.693 6.737 1 0 KKAFLN CCCCNC(=O)c1ccc(Oc2ccc(Cc3nn[nH]n3)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073224141 562736627 /nfs/dbraw/zinc/73/66/27/562736627.db2.gz RUZKBEROPVMYHR-UHFFFAOYSA-N 0 2 605.504 5.229 1 0 KKAFLN COc1ccc2c(c1)onc2-n1c2ccc(C(F)(F)F)cc2n(Cc2cc([C@@]3(C)OC(=O)NC3=O)ccc2Cl)c1=O ZINC000082157206 562740847 /nfs/dbraw/zinc/74/08/47/562740847.db2.gz FEORCGDJSCLLMT-AREMUKBSSA-N 0 2 586.910 5.144 1 0 KKAFLN CC(C)=CCC1(CC=C(C)C)C(=O)[C@](O)(CC(C)=O)C(=O)c2oc3cc4c(c(=O)c-3c(O)c21)C=CC(C)(C)O4 ZINC000084603942 562744228 /nfs/dbraw/zinc/74/42/28/562744228.db2.gz VDCUEILRTFTERJ-HKBQPEDESA-N 0 2 534.605 5.109 1 0 KKAFLN CC(C)=CCc1c(O)cc2oc3c(c(O)c-2c1=O)C(CC=C(C)C)(CC=C(C)C)C(=O)[C@@](O)(CC=C(C)C)C3=O ZINC000084603936 562744231 /nfs/dbraw/zinc/74/42/31/562744231.db2.gz YESGPFGMANPCDL-MGBGTMOVSA-N 0 2 548.676 6.516 1 0 KKAFLN CC(C)=CCc1c(O)cc2oc3c(c(=O)c2c1O)C(CC=C(C)C)(CC=C(C)C)C(=O)[C@@](O)(CC=C(C)C)C3=O ZINC000084603936 562744232 /nfs/dbraw/zinc/74/42/32/562744232.db2.gz YESGPFGMANPCDL-MGBGTMOVSA-N 0 2 548.676 6.516 1 0 KKAFLN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc(NS(=O)(=O)c5ccc(Br)s5)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000095550197 562759971 /nfs/dbraw/zinc/75/99/71/562759971.db2.gz ROXQXESWFMGMOD-JEFBXYLFSA-N 0 2 757.637 5.472 1 0 KKAFLN Cc1ccc(NS(=O)(=O)c2cc(C(C)(C)C)ccc2OCCOCCOCCOc2ccc(C(C)(C)C)cc2S(=O)(=O)Nc2ccc(C)cc2)cc1 ZINC000095550259 562760072 /nfs/dbraw/zinc/76/00/72/562760072.db2.gz RIQQKEZOAODIFP-UHFFFAOYSA-N 0 2 752.996 7.991 1 0 KKAFLN CC(C)c1ccc(OP(=O)(Oc2ccc(C(C)C)cc2)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc1 ZINC000095552153 562760578 /nfs/dbraw/zinc/76/05/78/562760578.db2.gz HGOBOHSJGTWELI-HSRBSRBISA-N 0 2 685.843 8.223 1 0 KKAFLN CCOC(=O)C12CCC=C1N(Cc1cccc3ccccc31)C(=O)C(CC(=O)NCC13CC4CC(CC(C4)C1)C3)C2 ZINC000095567509 562765859 /nfs/dbraw/zinc/76/58/59/562765859.db2.gz SJVIPGOKFWRVRZ-ABVSOVQMSA-N 0 2 554.731 6.138 3 0 KKAFLN COC[C@@H]1CCCN1c1ccc2c(c1)O[C@H](COCc1ccccc1)CN([C@@H](C)c1ccccc1)S2(=O)=O ZINC000095570444 562768221 /nfs/dbraw/zinc/76/82/21/562768221.db2.gz RAZJIFCAUOZSPC-RNCAPKPVSA-N 0 2 536.694 5.032 3 0 KKAFLN O=S(=O)(Nc1cnc(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(C(F)(F)F)cc1Cl ZINC000095573685 562769755 /nfs/dbraw/zinc/76/97/55/562769755.db2.gz ZPGFCNQSTHXLPQ-UHFFFAOYSA-N 0 2 514.312 6.549 1 0 KKAFLN Nc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)[N-]c3cnccn3)cc2Cl)cc[nH+]1 ZINC000095581858 562772328 /nfs/dbraw/zinc/77/23/28/562772328.db2.gz POXSZMOSFUISPK-UHFFFAOYSA-N 0 2 506.346 5.160 1 0 KKAFLN O=C(Nc1cccc(Oc2ccccc2)c1)Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1Cl ZINC000095583151 562772841 /nfs/dbraw/zinc/77/28/41/562772841.db2.gz TWCGUMVKKYKASS-UHFFFAOYSA-N 0 2 533.333 9.241 1 0 KKAFLN O=C(c1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)n1)N1CCC1 ZINC000095583501 562772924 /nfs/dbraw/zinc/77/29/24/562772924.db2.gz ACESIAOYPOWDHX-UHFFFAOYSA-N 0 2 580.450 5.485 1 0 KKAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Cl)cc2-c2ccnn2Cc2ccccc2)c(F)c1 ZINC000095584048 562773118 /nfs/dbraw/zinc/77/31/18/562773118.db2.gz XPQKIPUNOBZUGD-UHFFFAOYSA-N 0 2 541.029 6.441 1 0 KKAFLN O=C(c1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c1)N1CC(O)C1 ZINC000095584113 562773170 /nfs/dbraw/zinc/77/31/70/562773170.db2.gz MDQANSDUWBTHEW-UHFFFAOYSA-N 0 2 595.461 5.061 1 0 KKAFLN O=S(=O)(Nc1nccs1)c1cc(F)c(Oc2ccc(OC(F)(F)F)cc2-c2cn[nH]c2)cc1F ZINC000095584646 562773302 /nfs/dbraw/zinc/77/33/02/562773302.db2.gz OWPYGSXSZDQFCR-UHFFFAOYSA-N 0 2 518.445 5.303 1 0 KKAFLN O=C(Cc1ccccc1)N1CCC[C@H]1C(=O)Nc1ccc(C[N@@H+]2CCc3cc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)ccc3C2)cc1 ZINC000095593501 562776218 /nfs/dbraw/zinc/77/62/18/562776218.db2.gz PQLHGJQPPYHFFK-UWXQCODUSA-N 0 2 683.853 5.589 1 0 KKAFLN O=C(NCCC1CC1)c1cnc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)s1 ZINC000095593498 562776250 /nfs/dbraw/zinc/77/62/50/562776250.db2.gz PFDGORURWJXIIB-UHFFFAOYSA-N 0 2 570.681 6.520 1 0 KKAFLN CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cn6cc[nH+]c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000095602945 562780313 /nfs/dbraw/zinc/78/03/13/562780313.db2.gz KFJRGDHMHXSEAV-XPWYKWPQSA-N 0 2 564.811 7.681 1 0 KKAFLN COc1cc(F)ccc1C(=O)Cn1c(=O)c2cc(C3CC3)sc2n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c1=O ZINC000096169972 562790923 /nfs/dbraw/zinc/79/09/23/562790923.db2.gz JVNKBWAPONONSA-UHFFFAOYSA-N 0 2 624.650 5.191 1 0 KKAFLN CCCc1cc(Oc2ccc(C(C)C)cc2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1 ZINC000098085301 562805819 /nfs/dbraw/zinc/80/58/19/562805819.db2.gz XDJYAFLOPHBJRT-MUUNZHRXSA-N 0 2 519.663 7.427 1 0 KKAFLN CCCc1cc(Oc2ccc(C(C)(C)C)cc2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1 ZINC000098085303 562805831 /nfs/dbraw/zinc/80/58/31/562805831.db2.gz QDSLDBHRHAHSHX-MUUNZHRXSA-N 0 2 533.690 7.601 1 0 KKAFLN Cn1c(=O)c([C@H](c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c2ccc(OC(F)(F)F)cc2)c(O)c2ccccc21 ZINC000101419146 562810627 /nfs/dbraw/zinc/81/06/27/562810627.db2.gz VAHMHSTXFFNMNL-GDLZYMKVSA-N 0 2 612.604 7.204 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3cccc4ccccc43)c1)C1CC1)CCCCCC2 ZINC000101475121 562810942 /nfs/dbraw/zinc/81/09/42/562810942.db2.gz JOGQYYSSUJZTPB-NDEPHWFRSA-N 0 2 529.658 6.500 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000101489578 562811018 /nfs/dbraw/zinc/81/10/18/562811018.db2.gz NAVUENWUQYYRDV-DEOSSOPVSA-N 0 2 548.488 6.654 1 0 KKAFLN CCCOC(=O)C(=Cc1ccc(OC)c(OC)c1)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103169854 562814757 /nfs/dbraw/zinc/81/47/57/562814757.db2.gz JQASOANYWFFRAG-HTCWZNLXSA-N 0 2 547.629 5.884 1 0 KKAFLN CCOC(=O)C(=Cc1ccc(OC)c(OC)c1)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103169850 562814774 /nfs/dbraw/zinc/81/47/74/562814774.db2.gz DYIIKUKGCMEQIB-WPUHHHFCSA-N 0 2 533.602 5.494 1 0 KKAFLN COC(=O)C(=Cc1cccc(OC)c1OC)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103170557 562814788 /nfs/dbraw/zinc/81/47/88/562814788.db2.gz SZDNHOVYAYHRDT-KZVLXBEFSA-N 0 2 519.575 5.104 1 0 KKAFLN Cc1oc([C@@](C)([NH3+])CO[P@@](=O)([O-])O)nc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1 ZINC000103238252 562819086 /nfs/dbraw/zinc/81/90/86/562819086.db2.gz UHMMIZCDPRBHKJ-SANMLTNESA-N 0 2 562.481 6.198 1 0 KKAFLN Cc1oc([C@@](C)([NH3+])CO[P@](=O)([O-])O)nc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1 ZINC000103238252 562819087 /nfs/dbraw/zinc/81/90/87/562819087.db2.gz UHMMIZCDPRBHKJ-SANMLTNESA-N 0 2 562.481 6.198 1 0 KKAFLN COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCC([NH3+])CC5)[nH+]c4)c3c2)cc(Cl)c1O ZINC000114033374 562826914 /nfs/dbraw/zinc/82/69/14/562826914.db2.gz YIWKFQSELCAGGE-UHFFFAOYSA-N 0 2 544.055 5.928 1 0 KKAFLN Cc1[nH+]c2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1cccc2c1ccn2-c1ccccc1C(=O)[O-] ZINC000139477793 562832523 /nfs/dbraw/zinc/83/25/23/562832523.db2.gz AJTGBHBZGOFQSK-UHFFFAOYSA-N 0 2 525.612 6.897 1 0 KKAFLN COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](OC(=O)O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@H](C)[C@@H](OC(C)=O)C[C@H]12 ZINC000150588656 562845991 /nfs/dbraw/zinc/84/59/91/562845991.db2.gz VOMOJHSXQJPCCP-BBZFSHILSA-N 0 2 802.826 5.280 1 0 KKAFLN C[NH+](C)[C@@H](C(=O)N1CCC[C@H]1c1nc2cc(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)[NH+](C)C)[nH]c5c4)o3)ccc2[nH]1)c1ccccc1 ZINC000150599280 562846960 /nfs/dbraw/zinc/84/69/60/562846960.db2.gz TZDXGMWKFZFYGY-HTNZGVODSA-N 0 2 761.931 7.694 1 0 KKAFLN Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3ccc(Oc4ccccc4)cc3)cs2)cc1 ZINC000169303644 562853240 /nfs/dbraw/zinc/85/32/40/562853240.db2.gz NNGGCCVTTBTMDO-UHFFFAOYSA-N 0 2 542.642 6.359 1 0 KKAFLN O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc(I)cc(I)c1O ZINC000169328437 562858356 /nfs/dbraw/zinc/85/83/56/562858356.db2.gz ZAOAVLFVSAJCBE-UHFFFAOYSA-N 0 2 591.570 6.299 1 0 KKAFLN O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(I)cc(I)c1O ZINC000169328449 562858389 /nfs/dbraw/zinc/85/83/89/562858389.db2.gz IUHUYJVHOABGDI-UHFFFAOYSA-N 0 2 541.126 5.521 1 0 KKAFLN CN(C(=O)c1cc(I)cc(I)c1O)c1ccc(Oc2ccccc2)cc1 ZINC000169328426 562858393 /nfs/dbraw/zinc/85/83/93/562858393.db2.gz IPJOKQHNXOGTDE-UHFFFAOYSA-N 0 2 571.152 5.670 1 0 KKAFLN C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)COC1)c1ccc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F ZINC000169710394 562870671 /nfs/dbraw/zinc/87/06/71/562870671.db2.gz MWQLTYPGCVGPCZ-SNVBAGLBSA-N 0 2 559.290 5.068 1 0 KKAFLN Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12 ZINC000205537048 562875541 /nfs/dbraw/zinc/87/55/41/562875541.db2.gz CYBITNCPJFQMIJ-UHFFFAOYSA-N 0 2 535.941 5.453 1 0 KKAFLN O=S(=O)(Nc1ncns1)c1ccc2c(cccc2-c2ccc(C(F)(F)F)cc2-c2ccncc2)c1 ZINC000206110510 562876291 /nfs/dbraw/zinc/87/62/91/562876291.db2.gz SMOITNGFALEXMK-UHFFFAOYSA-N 0 2 512.538 6.240 1 0 KKAFLN O=S(=O)(Nc1nccs1)c1ccc2c(ccnc2-c2ccc(C(F)(F)F)cc2-n2ccnc2)c1 ZINC000215504238 562877380 /nfs/dbraw/zinc/87/73/80/562877380.db2.gz SWFJQYMBRRLTCS-UHFFFAOYSA-N 0 2 501.515 5.364 1 0 KKAFLN COc1nc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc21 ZINC000215519915 562877424 /nfs/dbraw/zinc/87/74/24/562877424.db2.gz LHDUXFYCCLJXTC-UHFFFAOYSA-N 0 2 527.990 5.417 1 0 KKAFLN COc1cc(-c2ccc(-c3nccc4cc(S(=O)(=O)Nc5ccncn5)ccc43)c(OC)c2)ccc1F ZINC000215519174 562877436 /nfs/dbraw/zinc/87/74/36/562877436.db2.gz CEPNVOSNKMHHPC-UHFFFAOYSA-N 0 2 516.554 5.316 1 0 KKAFLN COc1cc(-c2cc(F)cc(F)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc21 ZINC000215513981 562877446 /nfs/dbraw/zinc/87/74/46/562877446.db2.gz HHYGQXGPTBIGDW-UHFFFAOYSA-N 0 2 528.537 5.647 1 0 KKAFLN O=C(c1cnc2c(S(=O)(=O)Nc3ncccn3)cnn2c1Nc1cc(Cl)ccc1Cl)N1CCC(c2ccc(F)cc2)CC1 ZINC000224743279 562880533 /nfs/dbraw/zinc/88/05/33/562880533.db2.gz GARGQGYDLMLQBM-UHFFFAOYSA-N 0 2 641.516 5.529 1 0 KKAFLN O=S(=O)(Nc1nccs1)c1ccc2c(ccnc2-c2ccc(C(F)(F)F)cc2-c2ccncc2)c1 ZINC000225050137 562880679 /nfs/dbraw/zinc/88/06/79/562880679.db2.gz MYMRPRZDNVYAHJ-UHFFFAOYSA-N 0 2 512.538 6.240 1 0 KKAFLN COc1cc(-c2cc(C)cc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225121119 562880760 /nfs/dbraw/zinc/88/07/60/562880760.db2.gz NCSHKODKRSAKCS-UHFFFAOYSA-N 0 2 500.555 5.616 1 0 KKAFLN C[NH+]1CCN(S(=O)(=O)C[C@@H](N2C(=O)[C@@](C)(CC(=O)[O-])C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)C(C)(C)C)CC1 ZINC000299833481 562886175 /nfs/dbraw/zinc/88/61/75/562886175.db2.gz OUIXNKJJQLNOMA-IAHIMPAPSA-N 0 2 638.658 5.524 1 0 KKAFLN O=C([O-])C1CC[NH+](c2ccc(Nc3ncc(C(=O)Nc4c(F)cccc4Cl)c(NC[C@H]4CCCO4)n3)cc2)CC1 ZINC000299852146 562890866 /nfs/dbraw/zinc/89/08/66/562890866.db2.gz OBUNCICRXATIOL-HXUWFJFHSA-N 0 2 569.037 5.157 1 0 KKAFLN CCCC/C(=C\c1cc(OCc2ccc(OCC[NH+]3CCOCC3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)[O-] ZINC000299857274 562892108 /nfs/dbraw/zinc/89/21/08/562892108.db2.gz FDMWQCMAAAAAIA-SZXQPVLSSA-N 0 2 613.673 7.233 1 0 KKAFLN CCOC(=O)Cn1cc(-c2ccc(C(=O)c3cc(Cl)c(Cl)n3-c3c(Cl)c(Cl)[nH]c3C(=O)c3ccc(-c4cn(CC(=O)OCC)nn4)cc3O)c(O)c2)nn1 ZINC000299858518 562892465 /nfs/dbraw/zinc/89/24/65/562892465.db2.gz DQSVGFPADLOSEK-UHFFFAOYSA-N 0 2 816.442 5.935 1 0 KKAFLN CC(C)(C)OC(=O)Cn1cc(-c2ccc(C(=O)c3cc(Cl)c(Cl)n3-c3c(Cl)c(Cl)[nH]c3C(=O)c3ccc(-c4cn(CC(=O)OC(C)(C)C)nn4)cc3O)c(O)c2)nn1 ZINC000299860553 562892953 /nfs/dbraw/zinc/89/29/53/562892953.db2.gz GTKZZVXTALXMCX-UHFFFAOYSA-N 0 2 872.550 7.493 1 0 KKAFLN COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)NCCc3ccccc3F)c2)cn1 ZINC000473132754 562900294 /nfs/dbraw/zinc/90/02/94/562900294.db2.gz VZZBNVUECPZBOU-UHFFFAOYSA-N 0 2 632.743 5.442 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc(=O)c-5c(O)c4OCc4ccccc4)ccc3O[C@H]2CO)ccc1O ZINC000653687479 562906527 /nfs/dbraw/zinc/90/65/27/562906527.db2.gz SNXNJCHNDFOVAZ-PIZIKKFZSA-N 0 2 660.675 6.911 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc(=O)c-5c(O)c4OCc4ccccc4)ccc3O[C@@H]2CO)ccc1O ZINC000653687481 562906534 /nfs/dbraw/zinc/90/65/34/562906534.db2.gz SNXNJCHNDFOVAZ-ZLHGTEGGSA-N 0 2 660.675 6.911 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NC[C@H](C)c3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000653760123 562911249 /nfs/dbraw/zinc/91/12/49/562911249.db2.gz RBMFHULPMXEBFF-DEOSSOPVSA-N 0 2 545.683 7.244 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)N[C@@H](CO)c3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000653763501 562911486 /nfs/dbraw/zinc/91/14/86/562911486.db2.gz GOEQGNQJUPULCM-LJAQVGFWSA-N 0 2 547.655 6.174 1 0 KKAFLN CCCCCOc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653785007 562912315 /nfs/dbraw/zinc/91/23/15/562912315.db2.gz SFSWFZDKBOSBEU-VAVYLYDRSA-N 0 2 550.560 5.028 1 0 KKAFLN c1cc(N2CCOCC2)cc2[nH+]c(-c3ccc4c(c3)c3cc(-c5[nH]c6ccc(N7CCOCC7)cc6[nH+]5)ccc3n4CCCC[NH+]3CCOCC3)[nH]c12 ZINC000653825435 562914371 /nfs/dbraw/zinc/91/43/71/562914371.db2.gz WZRTUWCELCNSAP-UHFFFAOYSA-N 0 2 710.883 6.667 1 0 KKAFLN COc1ccc2cc1-c1cc(cc(Cl)c1O)/C=C\c1c(Cl)cc(c(O)c1Cl)-c1cc(Cl)c(O)c(Cl)c1CC2 ZINC000085947369 565171024 /nfs/dbraw/zinc/17/10/24/565171024.db2.gz ASWYDFIYBFEIEB-UTCJRWHESA-N 0 2 608.732 9.682 1 0 biogenic,in-vitro KKAFLN COc1cc(=O)c2c(O)cc(-c3ccc(O)cc3)oc-2c1-c1c(OC)cc(=O)c2c(O)cc(-c3ccc(O)cc3)oc1-2 ZINC000070454523 291971336 /nfs/dbraw/zinc/97/13/36/291971336.db2.gz RVOYIHAAPJNILN-UHFFFAOYSA-N 0 2 566.518 5.740 1 0 biogenic,in-vitro KKAFLN CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)s2)nc1 ZINC000002004403 561680363 /nfs/dbraw/zinc/68/03/63/561680363.db2.gz NZXFROYSERACSM-UHFFFAOYSA-N 0 2 571.750 5.582 1 0 KKAFLN COc1c(CC=C(C)C)c(O)c([C@@H](CC(C)C)c2c3c(c(O)c(C(C)=O)c2O)C[C@@H](C(C)(C)O)O3)c(O)c1C(C)=O ZINC000001660719 561679136 /nfs/dbraw/zinc/67/91/36/561679136.db2.gz OUNVYFMBWBYCMV-CTNGQTDRSA-N 0 2 570.679 5.684 1 0 KKAFLN CCCc1cc(Oc2ccc(F)c(C)c2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1 ZINC000003817163 561682986 /nfs/dbraw/zinc/68/29/86/561682986.db2.gz TVEAXARFLUXLEB-SANMLTNESA-N 0 2 509.599 6.751 1 0 KKAFLN CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1CCC ZINC000012358274 561710372 /nfs/dbraw/zinc/71/03/72/561710372.db2.gz HWZLQPWBZNJEHC-MUUNZHRXSA-N 0 2 519.663 7.256 1 0 KKAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2ccc3ccccc3c2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000013446823 561713263 /nfs/dbraw/zinc/71/32/63/561713263.db2.gz GLPARGIKCOZULH-LJAQVGFWSA-N 0 2 501.586 5.255 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(NCc2c[nH+]cn2Cc2cccc(C)c2)cc1-c1ccccc1)C(=O)[O-] ZINC000013533189 561717737 /nfs/dbraw/zinc/71/77/37/561717737.db2.gz WMPUAMJSUDYGQE-NDEPHWFRSA-N 0 2 528.678 5.455 1 0 KKAFLN COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc2[nH]1 ZINC000016052298 561753865 /nfs/dbraw/zinc/75/38/65/561753865.db2.gz KADQEUOYNAPXRD-UHFFFAOYSA-N 0 2 503.412 5.757 1 0 in-vitro KKAFLN COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1 ZINC000016052298 561753866 /nfs/dbraw/zinc/75/38/66/561753866.db2.gz KADQEUOYNAPXRD-UHFFFAOYSA-N 0 2 503.412 5.757 1 0 in-vitro KKAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C(=C/Cn2oc(=O)[nH]c2=O)c2ccccc2)c1 ZINC000025966552 561763116 /nfs/dbraw/zinc/76/31/16/561763116.db2.gz NVHQJAHMBXUCQV-ZVHZXABRSA-N 0 2 549.505 5.823 1 0 KKAFLN O=C(c1ccccc1)c1ccc(OCc2ccc(C=C3SC(=S)NC3=O)cc2)c(Cc2ccccc2)c1O ZINC000026280738 561778992 /nfs/dbraw/zinc/77/89/92/561778992.db2.gz QNSCNJZOPRCROG-IMRQLAEWSA-N 0 2 537.662 7.122 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOC(=O)c1cccnc1 ZINC000026289769 561780354 /nfs/dbraw/zinc/78/03/54/561780354.db2.gz NBEGSXJDADJYHX-UHFFFAOYSA-N 0 2 592.674 5.315 1 0 KKAFLN CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](CC2CCCCC2)NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O ZINC000026575947 561799642 /nfs/dbraw/zinc/79/96/42/561799642.db2.gz LNUOOCFYLRUURQ-KFKRJFMQSA-N 0 2 594.793 5.763 1 0 KKAFLN O=C1N(Cc2ccc(C(F)(F)F)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(C(F)(F)F)cc1 ZINC000026576004 561799665 /nfs/dbraw/zinc/79/96/65/561799665.db2.gz JWCCTWQEZATYNQ-ZRTHHSRSSA-N 0 2 642.640 7.106 1 0 KKAFLN CC(C)NC(=O)Nc1cccc(CN2c3ccccc3CC[C@H](NC(=O)Nc3nc4ccccc4s3)C2=O)c1 ZINC000026576912 561800856 /nfs/dbraw/zinc/80/08/56/561800856.db2.gz MGWWRAQPCFBEQE-QHCPKHFHSA-N 0 2 542.665 5.496 1 0 KKAFLN CCCCc1nc2ccn([C@H](C(=O)OC(C)C)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 ZINC000026578940 561803936 /nfs/dbraw/zinc/80/39/36/561803936.db2.gz BVCSSFYDTBHIHO-HKBQPEDESA-N 0 2 617.706 6.553 1 0 KKAFLN CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(C)C)cc2)nc1 ZINC000027079012 561834662 /nfs/dbraw/zinc/83/46/62/561834662.db2.gz TWWWIUXRXGITJN-UHFFFAOYSA-N 0 2 593.775 6.335 1 0 KKAFLN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=S)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000027903633 561891214 /nfs/dbraw/zinc/89/12/14/561891214.db2.gz NVQYKMDHASVQLO-QPSWIEMPSA-N 0 2 523.871 9.890 1 0 KKAFLN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=S)Nc5cccc6ccccc65)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000027990982 561893061 /nfs/dbraw/zinc/89/30/61/561893061.db2.gz MUFJBCPJWJFTKS-FDTMUHTFSA-N 0 2 573.931 11.043 1 0 KKAFLN CCCCCOC(=O)c1sc(C(C)(C)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)nc1-c1ccccc1 ZINC000028107722 561902684 /nfs/dbraw/zinc/90/26/84/561902684.db2.gz ZPGGDQLQBRYOKE-UHFFFAOYSA-N 0 2 573.502 6.024 1 0 KKAFLN CC(C)OC(=O)c1sc(C(C)(C)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)nc1-c1ccccc1 ZINC000028106218 561902332 /nfs/dbraw/zinc/90/23/32/561902332.db2.gz LOGGFAMGELYUCQ-UHFFFAOYSA-N 0 2 545.448 5.242 1 0 KKAFLN C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2c(F)cccc2NC2CC2)cc1 ZINC000028898877 561979480 /nfs/dbraw/zinc/97/94/80/561979480.db2.gz MIAWUKVACKCINL-AWEZNQCLSA-N 0 2 641.086 5.219 1 0 KKAFLN O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3[nH]cc(CCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028977814 561987504 /nfs/dbraw/zinc/98/75/04/561987504.db2.gz OACZRTSAVJISLU-FTJBHMTQSA-N 0 2 632.686 5.207 1 0 KKAFLN Cc1cc(Nc2nc3ccc(C(=O)Nc4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)cc3s2)no1 ZINC000029126153 561998456 /nfs/dbraw/zinc/99/84/56/561998456.db2.gz ZCSJGGZFOFERMJ-UHFFFAOYSA-N 0 2 551.550 7.168 1 0 KKAFLN C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(Cl)c2OC(CF)CF)cc1F ZINC000029130226 562002394 /nfs/dbraw/zinc/00/23/94/562002394.db2.gz UBRCPPWCZRZUQV-LLVKDONJSA-N 0 2 557.318 5.874 1 0 KKAFLN Cc1cc(-c2cc(O[P@@](=O)([O-])O)ccc2Cl)cc2nnc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nc12 ZINC000029135946 562004662 /nfs/dbraw/zinc/00/46/62/562004662.db2.gz FOBCSLQFBLWNEU-UHFFFAOYSA-N 0 2 555.959 5.343 1 0 KKAFLN Cc1cc(-c2cc(O[P@](=O)([O-])O)ccc2Cl)cc2nnc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nc12 ZINC000029135946 562004663 /nfs/dbraw/zinc/00/46/63/562004663.db2.gz FOBCSLQFBLWNEU-UHFFFAOYSA-N 0 2 555.959 5.343 1 0 KKAFLN CCCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1 ZINC000029474773 562026285 /nfs/dbraw/zinc/02/62/85/562026285.db2.gz DRUNXIOYVDSGII-JGCGQSQUSA-N 0 2 646.787 7.413 1 0 KKAFLN CCCc1c(OCCCOc2ccc3c(c2CCC)O[C@H](C(=O)[O-])CC3)ccc(-c2c[nH]c[nH+]2)c1OC ZINC000036189866 562050970 /nfs/dbraw/zinc/05/09/70/562050970.db2.gz CZEHYXIKXRRVEW-SANMLTNESA-N 0 2 508.615 5.616 1 0 KKAFLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1cc(C(F)(F)F)ccc1C(F)(F)F ZINC000040421114 562075745 /nfs/dbraw/zinc/07/57/45/562075745.db2.gz ZLISXAZGDSYXRB-UHFFFAOYSA-N 0 2 507.022 6.207 1 0 KKAFLN Oc1ccc2cc1-c1cc(cc(Cl)c1O)CCc1c(Cl)c(O)c(Cl)cc1-c1ccc(c(Cl)c1O)/C=C\2 ZINC000085947361 560066223 /nfs/dbraw/zinc/06/62/23/560066223.db2.gz HNFAAWGDJVCYLO-RJRFIUFISA-N 0 2 560.260 8.726 1 0 biogenic,in-vitro KKAFLN CC(C)=CCC/C(C)=C/Cc1c2c(c(O)c3c(=O)c4c(oc13)-c1c3c(c(O)cc1O)OC(C)(C)[C@H]3C4)C=CC(C)(C)O2 ZINC000044280727 562652931 /nfs/dbraw/zinc/65/29/31/562652931.db2.gz QBDLPAZRIQKEQK-VLBBBODESA-N 0 2 570.682 7.807 1 0 biogenic,in-vitro KKAFLN Cn1c2cc([S@](=O)CCCn3cccc3)c(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)NC1=O ZINC000044430300 562657453 /nfs/dbraw/zinc/65/74/53/562657453.db2.gz FMCCVTFUOPGACL-QNGWXLTQSA-N 0 2 532.021 5.241 1 0 KKAFLN COc1c(Br)cc(Br)c(Br)c1Oc1cc(Br)cc(Br)c1O ZINC000049592849 562664929 /nfs/dbraw/zinc/66/49/29/562664929.db2.gz JEYHKMBYURRIOJ-UHFFFAOYSA-N 0 2 610.716 7.006 1 0 KKAFLN COc1ccc(Cn2cc(C)c3cc(F)cc(-c4nnc(NS(=O)(=O)c5ccc(F)c(F)c5)o4)c32)cc1 ZINC000049793333 562684737 /nfs/dbraw/zinc/68/47/37/562684737.db2.gz QYBDJEZZEDSMFQ-UHFFFAOYSA-N 0 2 528.512 5.275 1 0 KKAFLN CN(C(=O)c1cc(I)cc(I)c1O)c1ccc(Cl)c(Cl)c1 ZINC000049867470 562689508 /nfs/dbraw/zinc/68/95/08/562689508.db2.gz NDMCGAHSOUPUEZ-UHFFFAOYSA-N 0 2 547.945 5.185 1 0 KKAFLN COc1c(Br)cc(Br)cc1Oc1c(O)cc(Br)c(Br)c1Br ZINC000049942494 562695528 /nfs/dbraw/zinc/69/55/28/562695528.db2.gz LWXUPDPSLGLZAL-UHFFFAOYSA-N 0 2 610.716 7.006 1 0 KKAFLN O=C1Nc2cc3c(cc2[C@H](c2ccccc2)N1)c(=O)n(-c1ccc(Cl)cc1)c(-c1ccccc1)c3-c1ccccc1 ZINC000052961772 562696025 /nfs/dbraw/zinc/69/60/25/562696025.db2.gz FGKHVLAIDPLUKN-YTTGMZPUSA-N 0 2 554.049 8.203 1 0 KKAFLN O=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1cccc2ccccc21 ZINC000064513662 562706438 /nfs/dbraw/zinc/70/64/38/562706438.db2.gz FKSBEXPEECRYBF-UHFFFAOYSA-N 0 2 549.700 5.644 1 0 KKAFLN O=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccc2ccccc2c1 ZINC000064526590 562706654 /nfs/dbraw/zinc/70/66/54/562706654.db2.gz MAEKBOFLYVOEBZ-UHFFFAOYSA-N 0 2 549.700 5.644 1 0 KKAFLN O=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1cccc(Cl)c1 ZINC000064528239 562707323 /nfs/dbraw/zinc/70/73/23/562707323.db2.gz NEBSNDXMRQKGGJ-UHFFFAOYSA-N 0 2 534.085 5.144 1 0 KKAFLN Cc1ccc(C(C)C)c(Br)c1Oc1ccc(Cl)cc1NC(=O)c1cc(Cl)cc(Br)c1O ZINC000072112735 562722149 /nfs/dbraw/zinc/72/21/49/562722149.db2.gz GJPSQVOGDYUCQD-UHFFFAOYSA-N 0 2 588.123 8.700 1 0 KKAFLN Oc1ccc(Cl)cc1Cc1cc(Cl)cc(Cc2cc(Cl)cc(Cc3cc(Cl)cc(Cc4cc(Cl)ccc4O)c3O)c2O)c1O ZINC000072123644 562724795 /nfs/dbraw/zinc/72/47/95/562724795.db2.gz LUSREKPZABBUNH-UHFFFAOYSA-N 0 2 690.834 9.845 1 0 KKAFLN CS(=O)(=O)CN1c2ncnn2[C@H](c2ccc(Br)cc2)C2=C1c1ccccc1O[C@H]2c1ccc(Br)cc1 ZINC000072134016 562727081 /nfs/dbraw/zinc/72/70/81/562727081.db2.gz QNJKXRMVPJAABV-NOZRDPDXSA-N 0 2 628.346 5.760 1 0 KKAFLN CS(=O)(=O)CN1c2ncnn2[C@H](c2ccc(Br)cc2)C2=C1c1ccccc1O[C@@H]2c1ccc(Br)cc1 ZINC000072134014 562727095 /nfs/dbraw/zinc/72/70/95/562727095.db2.gz QNJKXRMVPJAABV-ILBGXUMGSA-N 0 2 628.346 5.760 1 0 KKAFLN CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(C(C)C)c1 ZINC000073139733 562733499 /nfs/dbraw/zinc/73/34/99/562733499.db2.gz IOYFPTJNHNGVKW-UHFFFAOYSA-N 0 2 597.753 6.055 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3cccc(C)c3)ccc2c1 ZINC000073296080 562737690 /nfs/dbraw/zinc/73/76/90/562737690.db2.gz VLYBXNSIDCOCLK-JGCGQSQUSA-N 0 2 583.710 6.999 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccc4c(c3)OCO4)ccc2c1 ZINC000073313004 562737975 /nfs/dbraw/zinc/73/79/75/562737975.db2.gz UEHNEMDCQGNQTG-SSEXGKCCSA-N 0 2 613.692 6.420 1 0 KKAFLN CC(C)(C)c1ccc2c(c1)S(=O)(=O)Nc1ccc(Cl)cc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1OCCOCCOCCO2 ZINC000082186028 562742329 /nfs/dbraw/zinc/74/23/29/562742329.db2.gz JAFHGQKNNJPWDJ-UHFFFAOYSA-N 0 2 681.273 6.341 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccc(Cl)cc3Cl)ccc2c1 ZINC000082186054 562742353 /nfs/dbraw/zinc/74/23/53/562742353.db2.gz HMJZQHVGQIYCRF-WJOKGBTCSA-N 0 2 638.573 7.998 1 0 KKAFLN CCCCc1[nH+]c2ccc(C)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000084690588 562749657 /nfs/dbraw/zinc/74/96/57/562749657.db2.gz GYQLFYZRZOFFKO-UHFFFAOYSA-N 0 2 528.678 6.808 1 0 KKAFLN CCCc1[nH+]c2ccccc2n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000084703646 562749796 /nfs/dbraw/zinc/74/97/96/562749796.db2.gz NEOVVLWTAJNEGT-UHFFFAOYSA-N 0 2 500.624 6.110 1 0 KKAFLN CC(=O)N1[C@H](C)C[NH+](CCS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)[O-])cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)C[C@H]1C ZINC000095543459 562757269 /nfs/dbraw/zinc/75/72/69/562757269.db2.gz DQBLELUNCAAOGV-LOYHVIPDSA-N 0 2 771.380 6.655 1 0 KKAFLN COc1cc(C(=O)N2CC[C@](CC[NH+]3CCC(C(=O)c4nc5ccccc5n4CC[NH+]4CCOCC4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC ZINC000095545732 562758207 /nfs/dbraw/zinc/75/82/07/562758207.db2.gz ORBDOXUKPRMJQT-RWYGWLOXSA-N 0 2 778.778 6.470 1 0 KKAFLN O=C(Nc1cc(C(=O)c2ccc(Cl)cc2)ccc1Oc1ccc(Cl)cc1)c1cc(I)cc(I)c1O ZINC000095547006 562758672 /nfs/dbraw/zinc/75/86/72/562758672.db2.gz LXHTXRZCFIWDPF-UHFFFAOYSA-N 0 2 730.123 8.184 1 0 KKAFLN O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1nc2cc3nc(NC(=O)CN4CCN(c5cccc(C(F)(F)F)c5)CC4)sc3cc2s1 ZINC000095547555 562758786 /nfs/dbraw/zinc/75/87/86/562758786.db2.gz HGGADNQBLIAOAE-UHFFFAOYSA-N 0 2 762.806 6.465 1 0 KKAFLN COCCCc1cc(CN(C(=O)[C@H]2C[NH2+]CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC[C@](C)(OC)C(=O)[O-])c1 ZINC000095548047 562759080 /nfs/dbraw/zinc/75/90/80/562759080.db2.gz QAIDCNOXZMESAW-JMUKJWEXSA-N 0 2 771.779 7.482 1 0 KKAFLN COc1ccc(/C=C2\N=C(c3ccccc3)N([C@@H]3Nc4cc5c(cc4S3)N[C@@H](N3C(=O)/C(=C/c4ccc(OC)cc4)N=C3c3ccccc3)S5)C2=O)cc1 ZINC000095549375 562759876 /nfs/dbraw/zinc/75/98/76/562759876.db2.gz HTXWIGVRWSJKBO-WLVSOZGDSA-N 0 2 748.890 7.966 1 0 KKAFLN COc1ccc(/C=C2\N=C(c3ccccc3)N([C@H]3Nc4cc5c(cc4S3)N[C@H](N3C(=O)/C(=C/c4ccc(OC)cc4)N=C3c3ccccc3)S5)C2=O)cc1 ZINC000095549373 562759877 /nfs/dbraw/zinc/75/98/77/562759877.db2.gz HTXWIGVRWSJKBO-OMOQVHBRSA-N 0 2 748.890 7.966 1 0 KKAFLN Cc1cc(C)cc(S(=O)(=O)c2c3cc(Cl)ccc3[nH]c2C(=O)NCc2ccnc3ccccc23)c1 ZINC000095552100 562760594 /nfs/dbraw/zinc/76/05/94/562760594.db2.gz PNNRHGBAXQYSIA-UHFFFAOYSA-N 0 2 504.011 5.749 1 0 KKAFLN CCCOc1nc2ccccc2cc1-c1cc2nc(OCCC)c(-c3cc4nc(N5CCCC5)ccc4c(C(C)C)c3)cc2c(C(C)C)c1 ZINC000095552948 562760818 /nfs/dbraw/zinc/76/08/18/562760818.db2.gz AYCCWXLQXCPVJI-UHFFFAOYSA-N 0 2 652.883 11.090 1 0 KKAFLN CCO[C@H](C(C)C)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]21C)CC[C@H](O)C4(C)C ZINC000095562955 562763832 /nfs/dbraw/zinc/76/38/32/562763832.db2.gz AZNSVWASEPTWIK-YDWJTLOGSA-N 0 2 502.780 6.222 1 0 KKAFLN CC(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cc5ccccc5o4)c3)c2[C@@H]1CCO ZINC000095568786 562766895 /nfs/dbraw/zinc/76/68/95/562766895.db2.gz DBICUAQXXYLNFC-QFIPXVFZSA-N 0 2 523.511 5.240 3 0 KKAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Cl)cc2-c2ccnn2-c2ccccc2)c(F)c1 ZINC000095580912 562772013 /nfs/dbraw/zinc/77/20/13/562772013.db2.gz GFHFAUNWJDMLKX-UHFFFAOYSA-N 0 2 527.002 6.381 1 0 KKAFLN O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2ccc(Cl)nn2)cc1F ZINC000095582934 562772773 /nfs/dbraw/zinc/77/27/73/562772773.db2.gz LHUITYPTBUGSKO-UHFFFAOYSA-N 0 2 549.890 5.539 1 0 KKAFLN O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)cc1F ZINC000095583169 562772836 /nfs/dbraw/zinc/77/28/36/562772836.db2.gz YSJQANUVCAUEMF-UHFFFAOYSA-N 0 2 547.899 5.279 1 0 KKAFLN O=S(=O)([N-]c1ncns1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CC[NH2+]CC2)cc1F ZINC000095583710 562772987 /nfs/dbraw/zinc/77/29/87/562772987.db2.gz OXAFRZDULPTTCE-UHFFFAOYSA-N 0 2 503.408 5.044 1 0 KKAFLN O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)c(Cl)c1 ZINC000095584376 562773254 /nfs/dbraw/zinc/77/32/54/562773254.db2.gz OCMYWVABLBRHFF-UHFFFAOYSA-N 0 2 529.909 5.140 1 0 KKAFLN Nc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncccn3)cc2Cl)ccn1 ZINC000095585665 562773649 /nfs/dbraw/zinc/77/36/49/562773649.db2.gz MKPOZUSXBRLWIT-UHFFFAOYSA-N 0 2 506.346 5.160 1 0 KKAFLN CCOC(=O)C1(C)CCCC2(C)C3CCC4(C)CC3(CCC12)c1cn(C(=S)Nc2ccccc2F)nc14 ZINC000095592565 562775993 /nfs/dbraw/zinc/77/59/93/562775993.db2.gz XNCYRJWLJIGQRV-AWXAYHHUSA-N 0 2 523.718 6.746 1 0 KKAFLN CCCCc1nc(Cl)c([C@@H]2CC(c3cc(Cl)sc3Cl)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000095593438 562776248 /nfs/dbraw/zinc/77/62/48/562776248.db2.gz BVCJOQGIENLURA-KRWDZBQOSA-N 0 2 571.386 8.907 1 0 KKAFLN CC(=O)O[C@@H]1c2ccccc2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C([C@H]1OC(C)=O)C2(C)C ZINC000095612399 562785488 /nfs/dbraw/zinc/78/54/88/562785488.db2.gz YFHJAERIYOJUMC-XBUWVEEBSA-N 0 2 775.851 6.056 1 0 KKAFLN O=C([O-])c1ccc(OCCc2c3cc(Cl)ccc3n(C(c3ccccc3)c3ccccc3)c2CCNS(=O)(=O)CC[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000095615851 562787580 /nfs/dbraw/zinc/78/75/80/562787580.db2.gz ZEDODFLOKGOETF-UHFFFAOYSA-N 0 2 778.375 6.931 1 0 KKAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(CC(=O)c1ccc(Cl)cc1)c2=O ZINC000096169969 562790938 /nfs/dbraw/zinc/79/09/38/562790938.db2.gz BQQNXENLBUEQAV-UHFFFAOYSA-N 0 2 599.068 5.382 1 0 KKAFLN COc1cc(F)ccc1C(=O)Cn1c(=O)c2cc(C3CC3)sc2n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c1=O ZINC000096169971 562790950 /nfs/dbraw/zinc/79/09/50/562790950.db2.gz OTQZRLIQTXWOIP-UHFFFAOYSA-N 0 2 642.640 5.743 1 0 KKAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(CC(=O)c1ccccc1OC)c2=O ZINC000096169966 562790962 /nfs/dbraw/zinc/79/09/62/562790962.db2.gz PSAYRRIZNJDJPE-UHFFFAOYSA-N 0 2 594.649 5.150 1 0 KKAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1F)c(=O)n(C[C@H](OC(C)=O)c1ccc(OC)cc1)c2=O ZINC000096169986 562790996 /nfs/dbraw/zinc/79/09/96/562790996.db2.gz COYUOHHAJJKUMT-LJAQVGFWSA-N 0 2 656.692 5.710 1 0 KKAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(CC(=O)c1sccc1Br)c2=O ZINC000096170005 562791006 /nfs/dbraw/zinc/79/10/06/562791006.db2.gz PDTCRLQHYFYEIG-UHFFFAOYSA-N 0 2 649.548 5.965 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)OC(C)(C)C(C)(C)O3)c2ncnn21 ZINC000096178283 562792629 /nfs/dbraw/zinc/79/26/29/562792629.db2.gz TWMHGBLCHOFHRV-UHFFFAOYSA-N 0 2 624.742 5.860 1 0 KKAFLN CCCC1(CCc2ccccc2)OC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 ZINC000100032114 562806181 /nfs/dbraw/zinc/80/61/81/562806181.db2.gz BAFQQVRHIFJZMP-GIGWZHCTSA-N 0 2 604.647 6.867 1 0 KKAFLN CCCC1(CCc2ccccc2)OC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(N)cn3)c2)C(=O)O1 ZINC000100032087 562806211 /nfs/dbraw/zinc/80/62/11/562806211.db2.gz XSDWBXWFQFLGKW-OUTSHDOLSA-N 0 2 551.665 5.430 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cccc(Cl)c3Cl)c1)C1CC1)CCCCCC2 ZINC000101180912 562809728 /nfs/dbraw/zinc/80/97/28/562809728.db2.gz CCMZLKVWROOPMZ-HSZRJFAPSA-N 0 2 548.488 6.654 1 0 KKAFLN Cn1c(=O)c([C@@H](c2[nH]c3ccccc3c2CCOC(=O)C2CCCCC2)c2ccc(C(F)(F)F)cc2)c(O)c2ccccc21 ZINC000101428846 562810655 /nfs/dbraw/zinc/81/06/55/562810655.db2.gz HJJRLNWKWBKVNV-LJAQVGFWSA-N 0 2 602.653 7.590 1 0 KKAFLN Cn1c(=O)c([C@H](c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c2ccc(C(F)(F)F)cc2)c(O)c2ccccc21 ZINC000101428830 562810689 /nfs/dbraw/zinc/81/06/89/562810689.db2.gz XDCZRAVAUSOLBO-GDLZYMKVSA-N 0 2 596.605 7.324 1 0 KKAFLN Cn1c(=O)c([C@@H](c2[nH]c3ccccc3c2CCOC(=O)Cc2ccccc2)c2ccc(OC(F)(F)F)cc2)c(O)c2ccccc21 ZINC000101442147 562810700 /nfs/dbraw/zinc/81/07/00/562810700.db2.gz HNKMYVBEYXYQPQ-HKBQPEDESA-N 0 2 626.631 7.133 1 0 KKAFLN CCCOC(=O)C(=Cc1ccc(O)cc1)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103169274 562814726 /nfs/dbraw/zinc/81/47/26/562814726.db2.gz VIIJSIWRNSOCOO-WWNGRIQCSA-N 0 2 503.576 5.572 1 0 KKAFLN CCCOC(=O)C(=Cc1cccc(OC)c1OC)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103169254 562814735 /nfs/dbraw/zinc/81/47/35/562814735.db2.gz YDZCSBNRCSQDCU-INZJWMLVSA-N 0 2 547.629 5.884 1 0 KKAFLN COc1ncc(-c2cc3c(C)[nH+]c(N)cc3n(C3CCCC3)c2=O)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000103259774 562821094 /nfs/dbraw/zinc/82/10/94/562821094.db2.gz FDMYOEAMRHHXRR-UHFFFAOYSA-N 0 2 573.597 5.292 1 0 KKAFLN Cc1cccc(Nc2nc(SC(=S)Nc3ccccc3C)nc(SC(=S)Nc3ccccc3C)n2)c1 ZINC000103293929 562824358 /nfs/dbraw/zinc/82/43/58/562824358.db2.gz BLCCHTRFZCLLPW-UHFFFAOYSA-N 0 2 548.788 7.519 1 0 KKAFLN O=C([O-])C[C@H](NC(=O)[C@@H](COCc1ccccc1)NC(=O)CCCCNc1cccc[nH+]1)c1cc(Cl)cc(Cl)c1 ZINC000138433518 562831878 /nfs/dbraw/zinc/83/18/78/562831878.db2.gz JHJAHOCSWUTJGR-LOSJGSFVSA-N 0 2 587.504 5.004 1 0 KKAFLN Cn1c(=O)c([C@H](c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccccc2)c2ccc(C(F)(F)F)cc2)c(O)c2ccccc21 ZINC000150620611 562848874 /nfs/dbraw/zinc/84/88/74/562848874.db2.gz DPQGLIMRHIBRHL-GDLZYMKVSA-N 0 2 631.676 6.445 1 0 KKAFLN O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000169303314 562853204 /nfs/dbraw/zinc/85/32/04/562853204.db2.gz JYHINQXDURAWQJ-UHFFFAOYSA-N 0 2 504.515 5.277 1 0 KKAFLN O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)[C@H](CCCCNC(=O)OCc4ccccc4)NC(=O)OCc4ccccc4)CC3)c(F)cc2c1=O ZINC000169309681 562854461 /nfs/dbraw/zinc/85/44/61/562854461.db2.gz XHZPCFMZTKAOTH-YTTGMZPUSA-N 0 2 727.790 5.214 1 0 KKAFLN CC[NH2+]c1ccc(OC[C@@H](O)C[N@@H+](C)CC[C@@H](Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1 ZINC000169317819 562856025 /nfs/dbraw/zinc/85/60/25/562856025.db2.gz IWYTUWMBDRWLJL-RPLLCQBOSA-N 0 2 502.577 6.019 1 0 KKAFLN O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CC[NH+](CCOC4=C(c5ccccc5OCc5ccccc5)C(=O)OC4)CC3)c(F)cc2c1=O ZINC000169325667 562857656 /nfs/dbraw/zinc/85/76/56/562857656.db2.gz VZNASQAEUBCZBC-UHFFFAOYSA-N 0 2 693.703 5.653 1 0 KKAFLN O=S(=O)(Nc1nc(-c2ccccc2C(F)(F)F)nc2ccccc21)c1ccc(Br)cc1 ZINC000169341132 562860697 /nfs/dbraw/zinc/86/06/97/562860697.db2.gz RLEIPQXETMCPRJ-UHFFFAOYSA-N 0 2 508.319 5.879 1 0 KKAFLN Cc1ccc(-c2coc(Nc3cc(-c4ccc(C)cc4)n(-c4nc(-c5ccc(C)cc5)cs4)n3)n2)cc1 ZINC000169350090 562862732 /nfs/dbraw/zinc/86/27/32/562862732.db2.gz FBMUMJPESIPBED-UHFFFAOYSA-N 0 2 503.631 7.987 1 0 KKAFLN Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncccn4)cc3F)cc12 ZINC000205518798 562875484 /nfs/dbraw/zinc/87/54/84/562875484.db2.gz PMKRZNNFJGGOGE-UHFFFAOYSA-N 0 2 529.912 5.392 1 0 KKAFLN Cn1cc(-c2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3nc(Br)ns3)cc21 ZINC000205545882 562875559 /nfs/dbraw/zinc/87/55/59/562875559.db2.gz HTBDGJFTGYPMKC-UHFFFAOYSA-N 0 2 597.442 5.679 1 0 KKAFLN O=S(=O)(Nc1nccs1)c1ccc2c(ccnc2-c2ccc(C(F)(F)F)cc2Br)c1 ZINC000215504776 562877350 /nfs/dbraw/zinc/87/73/50/562877350.db2.gz RZAGAWATGWMYAJ-UHFFFAOYSA-N 0 2 514.348 5.940 1 0 KKAFLN O=S(=O)(Nc1ncns1)c1ccc2c(cccc2-c2ccc(C(F)(F)F)cc2Br)c1 ZINC000215493002 562877370 /nfs/dbraw/zinc/87/73/70/562877370.db2.gz ZWKGJCYIWNRWSD-UHFFFAOYSA-N 0 2 514.348 5.940 1 0 KKAFLN COc1cc(-c2ccc(Cl)c(C)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225122122 562880740 /nfs/dbraw/zinc/88/07/40/562880740.db2.gz QDTNMUCMEUTKCY-UHFFFAOYSA-N 0 2 517.010 6.130 1 0 KKAFLN O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH+](Cc4ccc(Cn5ccc6c7cc(Cl)ccc7nc-6c5)cc4)CC3)c(F)cc2c1=O ZINC000377819929 562896149 /nfs/dbraw/zinc/89/61/49/562896149.db2.gz JPSJWTMTKZTAGI-UHFFFAOYSA-N 0 2 636.127 6.652 1 0 KKAFLN CCOC(=O)[C@@H](C)Oc1cc(=O)c2c(O)c(O[C@@H](C)C(=O)OCC)c(-c3ccc(OC)cc3)oc-2c1CC=C(C)C ZINC000473092108 562897751 /nfs/dbraw/zinc/89/77/51/562897751.db2.gz RSXDLQJQSZHLBV-MOPGFXCFSA-N 0 2 568.619 5.344 1 0 KKAFLN CCOC(=O)[C@@H](C)Oc1c(O)c2c(=O)cc(O[C@@H](C)C(=O)OCC)c(CC=C(C)C)c-2oc1-c1ccc(OC)cc1 ZINC000473092132 562897755 /nfs/dbraw/zinc/89/77/55/562897755.db2.gz RSXDLQJQSZHLBV-RBUKOAKNSA-N 0 2 568.619 5.344 1 0 KKAFLN O=c1cc(-c2ccccc2)oc2cc(OCCCCN=c3[nH]c4ccc(C(F)(F)F)cc4s3)cc(O)c12 ZINC000473155022 562902330 /nfs/dbraw/zinc/90/23/30/562902330.db2.gz OCYYYXGOWSJYFM-UHFFFAOYSA-N 0 2 526.536 6.487 1 0 KKAFLN CCCCCCOc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653706049 562907805 /nfs/dbraw/zinc/90/78/05/562907805.db2.gz WXSGYQCPUMNSNE-VIZCGCQYSA-N 0 2 564.587 5.418 1 0 KKAFLN O=C(/C=C/c1cc(Br)c(O)c(Br)c1)Nc1cc2c(cc1O[C@H]1CCOC1)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000653792867 562912724 /nfs/dbraw/zinc/91/27/24/562912724.db2.gz HDWFVDIWQHDUJC-SIEGMDDESA-N 0 2 678.740 7.216 1 0 KKAFLN CCCCCC(CCCCC)CC(O)=CC(=O)CCc1cc(OC)c(O)c([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2ccc[nH]2)c1 ZINC000085631580 565165276 /nfs/dbraw/zinc/16/52/76/565165276.db2.gz FTVXEZCMROEZJI-IVUOSGLUSA-N 0 2 618.839 7.103 1 0 biogenic,in-vitro KKAFLN COc1cc(CCC(=O)[C@H](O)C(=O)CCCCCCC2CCCCC2)cc([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2ccc[nH]2)c1O ZINC000085631544 565165421 /nfs/dbraw/zinc/16/54/21/565165421.db2.gz VVFTYIQETFMJKG-QUQGEDSUSA-N 0 2 632.822 5.828 1 0 biogenic,in-vitro KKAFLN O=C(CCc1ccc2oc(-c3ccc(O)cc3)c(C(=O)c3ccc(O)cc3O)c2c1)c1ccc(O)cc1O ZINC000085997866 291992079 /nfs/dbraw/zinc/99/20/79/291992079.db2.gz MQFIBQJBACGUTF-UHFFFAOYSA-N 0 2 510.498 5.674 1 0 biogenic,in-vitro KKAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Cl)cn2)cc1 ZINC000001542086 561677004 /nfs/dbraw/zinc/67/70/04/561677004.db2.gz CFTVGMXKRNMJSN-UHFFFAOYSA-N 0 2 554.072 5.452 1 0 KKAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3ccco3)cn2)cc1 ZINC000001542084 561677053 /nfs/dbraw/zinc/67/70/53/561677053.db2.gz ABEGYQBNTPEXRM-UHFFFAOYSA-N 0 2 585.686 6.058 1 0 KKAFLN CCOc1ccccc1N1CC[NH+](CCCOc2cc(C(=O)c3cn(CCCC(=O)[O-])c4ccccc34)ccc2OCc2ccc(C)cc2)CC1 ZINC000003929317 561687155 /nfs/dbraw/zinc/68/71/55/561687155.db2.gz FKVIOFOIOXNMNC-UHFFFAOYSA-N 0 2 689.853 7.614 1 0 KKAFLN CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc3ccccc3c2)nc1 ZINC000003939364 561689060 /nfs/dbraw/zinc/68/90/60/561689060.db2.gz TVXAWYDKBYREKO-UHFFFAOYSA-N 0 2 601.754 6.365 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5c(C/C=C(\C)CCC=C(C)C)c(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000003982731 561692601 /nfs/dbraw/zinc/69/26/01/561692601.db2.gz MLWNTYYGBNTWKM-FWNOOZGCSA-N 0 2 616.663 6.400 1 0 KKAFLN COc1ccc(Cc2c(-c3ccc(C)cc3)n[nH]c(=O)c2-c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)cc1 ZINC000005762882 561698190 /nfs/dbraw/zinc/69/81/90/561698190.db2.gz DGPNAGOQMBQMMR-SSEXGKCCSA-N 0 2 540.623 6.292 1 0 KKAFLN O=C1/C(=C\c2cccc(Oc3ccccc3)c2)S(=O)(=O)[C@H](c2ccccc2)N1c1ccc(Cl)cc1 ZINC000005939616 561700378 /nfs/dbraw/zinc/70/03/78/561700378.db2.gz HXXDXUCFIHZHHQ-QVOHLBINSA-N 0 2 501.991 6.634 1 0 KKAFLN COc1ccc(NC(C)=O)cc1N1C(=O)/C(=C\c2cccc(Oc3ccccc3)c2)S(=O)(=O)[C@@H]1c1ccccc1 ZINC000005939627 561700384 /nfs/dbraw/zinc/70/03/84/561700384.db2.gz VLCGIHYZABMKTN-ASUJOLEISA-N 0 2 554.624 5.947 1 0 KKAFLN CCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1 ZINC000012358486 561710387 /nfs/dbraw/zinc/71/03/87/561710387.db2.gz XFDVNAHBJNVLAA-PMERELPUSA-N 0 2 545.701 7.961 1 0 KKAFLN C/C(=C\C[C@@H]1SC(=O)NC1=O)c1cccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)c1 ZINC000013558117 561719065 /nfs/dbraw/zinc/71/90/65/561719065.db2.gz BRXACRIEBINFKZ-LDEBPVJWSA-N 0 2 518.513 6.273 1 0 KKAFLN CC(C)[C@H](c1cccc(NS(=O)(=O)c2cccc3cccnc32)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000014943451 561741708 /nfs/dbraw/zinc/74/17/08/561741708.db2.gz LKWOENQGRXKRQP-AREMUKBSSA-N 0 2 532.662 6.141 1 0 KKAFLN COC(=O)c1cc(C[C@@H]2SC(=O)NC2=O)ccc1OCCn1c(CCCCC2CCCCC2)nc2ccccc21 ZINC000014191874 561737610 /nfs/dbraw/zinc/73/76/10/561737610.db2.gz UWFGMVFEGMUFHY-MHZLTWQESA-N 0 2 563.720 6.089 1 0 KKAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C(=C/Cn2oc(=O)[nH]c2=O)Cc2ccccc2)c1 ZINC000025967797 561763100 /nfs/dbraw/zinc/76/31/00/561763100.db2.gz JYFFASYSCCELNC-OEAKJJBVSA-N 0 2 563.532 6.017 1 0 KKAFLN CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@H](CCNS(=O)(=O)C(F)(F)F)c2ccccc2)cc1 ZINC000026277173 561778464 /nfs/dbraw/zinc/77/84/64/561778464.db2.gz LIRICMTYICVTAJ-HSZRJFAPSA-N 0 2 530.616 5.620 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCNC(=O)Nc1ccccn1 ZINC000026289649 561780322 /nfs/dbraw/zinc/78/03/22/561780322.db2.gz AHRRXSCSEHTVQL-UHFFFAOYSA-N 0 2 606.705 5.280 1 0 KKAFLN COC(=O)c1c(-c2ccc(F)cc2)nc2cc(OC)c(OC)c(OC)c2c1-c1ccc(OC)c(OC)c1 ZINC000026668561 561811773 /nfs/dbraw/zinc/81/17/73/561811773.db2.gz PVDPAIAMTQYCQE-UHFFFAOYSA-N 0 2 507.514 5.538 1 0 KKAFLN Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1C(=O)[O-] ZINC000026833230 561823467 /nfs/dbraw/zinc/82/34/67/561823467.db2.gz ZSGYFOODLVWHNS-UHFFFAOYSA-N 0 2 571.678 5.685 1 0 KKAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C3)cc1C ZINC000026972324 561830542 /nfs/dbraw/zinc/83/05/42/561830542.db2.gz UGVMGRHWFHLCHK-SANMLTNESA-N 0 2 564.469 5.725 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000027428173 561858740 /nfs/dbraw/zinc/85/87/40/561858740.db2.gz NLYKYOJFKOSQBY-AYWVHJORSA-N 0 2 546.645 5.283 1 0 KKAFLN Cc1cc(C)cc(OP(=O)(C[NH2+][C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCC(=O)[O-])Oc2cc(C)cc(C)c2)c1 ZINC000027556225 561869621 /nfs/dbraw/zinc/86/96/21/561869621.db2.gz NCFHYHJBBXCKNL-XIFFEERXSA-N 0 2 614.679 6.987 1 0 KKAFLN CCC(=O)O[C@H](OP(=O)(C[NH2+][C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)[O-])O[C@@H](OC(=O)CC)C(C)C)C(C)C ZINC000027559082 561870084 /nfs/dbraw/zinc/87/00/84/561870084.db2.gz MRBMNWVPUDEXSG-SZSRMMGRSA-N 0 2 662.717 5.500 1 0 KKAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(-c3ccccc3)nc2OCCOc2ncc(Br)cn2)cc1 ZINC000027983998 561892090 /nfs/dbraw/zinc/89/20/90/561892090.db2.gz LIVFMEBNWMOQRF-UHFFFAOYSA-N 0 2 674.621 7.228 1 0 KKAFLN O=C([O-])[C@@H]1CCCN1c1cc(-c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)cc[nH+]1 ZINC000028335987 561913385 /nfs/dbraw/zinc/91/33/85/561913385.db2.gz GERAUBTWBQPHRK-IBGZPJMESA-N 0 2 502.514 5.743 1 0 KKAFLN O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3[nH]cc(CCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028977825 561987449 /nfs/dbraw/zinc/98/74/49/561987449.db2.gz OACZRTSAVJISLU-CLJLJLNGSA-N 0 2 632.686 5.207 1 0 KKAFLN Nc1[nH+]cnc2c1cnn2C1CC[NH+](Cc2ccc(-c3ncc(-c4ncccn4)cc3-c3ccccc3)cc2)CC1 ZINC000029125529 561997726 /nfs/dbraw/zinc/99/77/26/561997726.db2.gz XXODKQJLCQAKIT-UHFFFAOYSA-N 0 2 539.647 5.432 1 0 KKAFLN C[C@H]1COc2c(N3CC[NH+]([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000029128328 562000814 /nfs/dbraw/zinc/00/08/14/562000814.db2.gz MVYUVXAGLVQPKP-AVRWGWEMSA-N 0 2 548.014 5.357 1 0 KKAFLN COc1ccc(-c2nc(SCCCCCN(CCCn3ccnc3)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1 ZINC000029464613 562023826 /nfs/dbraw/zinc/02/38/26/562023826.db2.gz SWKBOKPQXBIQHQ-UHFFFAOYSA-N 0 2 590.794 6.730 1 0 KKAFLN CCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1 ZINC000029478425 562026737 /nfs/dbraw/zinc/02/67/37/562026737.db2.gz XKNMPXLJYWBFDU-PMERELPUSA-N 0 2 545.701 7.961 1 0 KKAFLN COc1cc2nc(-c3cccs3)nc(N3CCN(c4ccccc4C(F)(F)F)CC3)c2cc1OC ZINC000031910085 562036688 /nfs/dbraw/zinc/03/66/88/562036688.db2.gz NAZWFSVKOAAXDA-UHFFFAOYSA-N 0 2 500.546 5.721 1 0 KKAFLN Cc1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)c1 ZINC000036349305 562058004 /nfs/dbraw/zinc/05/80/04/562058004.db2.gz VQDKNZHEUFCAEA-ZXCYXOSYSA-N 0 2 529.683 6.410 1 0 KKAFLN COC(=O)C1C(Nc2ccccc2)=C[C@@H](c2ccc(OC)cc2)N(c2ccccc2)[C@@H]1c1ccc(OC)cc1 ZINC000040391236 562073584 /nfs/dbraw/zinc/07/35/84/562073584.db2.gz AWOKRLVBZHMCIE-XDFJSJKPSA-N 0 2 520.629 6.936 1 0 KKAFLN COC(=O)C1C(Nc2ccccc2)=C[C@H](c2ccc(OC)cc2)N(c2ccccc2)[C@@H]1c1ccc(OC)cc1 ZINC000040391239 562073600 /nfs/dbraw/zinc/07/36/00/562073600.db2.gz AWOKRLVBZHMCIE-XLJNKUFUSA-N 0 2 520.629 6.936 1 0 KKAFLN COc1ccc(-c2cc(=O)c3cc(O)c(-c4c(=O)c5c(O)cc(OC)cc5oc4-c4ccc(O)cc4)c(OC)c3o2)cc1 ZINC000095918757 560054475 /nfs/dbraw/zinc/05/44/75/560054475.db2.gz OMSCDSVGCQUALL-UHFFFAOYSA-N 0 2 580.545 6.043 1 0 biogenic,in-vitro KKAFLN COc1ccc(-c2cc(=O)c3cc(O)c(-c4c(O)c5c(=O)cc(OC)cc-5oc4-c4ccc(O)cc4)c(OC)c3o2)cc1 ZINC000095918757 560054476 /nfs/dbraw/zinc/05/44/76/560054476.db2.gz OMSCDSVGCQUALL-UHFFFAOYSA-N 0 2 580.545 6.043 1 0 biogenic,in-vitro KKAFLN O=C1C=C(c2ccc(O)c(Br)c2)/C(=C/c2cc(Br)c(O)c(Br)c2)O1 ZINC000044417758 562657218 /nfs/dbraw/zinc/65/72/18/562657218.db2.gz OKOHTQUUPAXKQZ-WCSRMQSCSA-N 0 2 516.967 5.367 1 0 KKAFLN Cc1ccc(Sc2ccc(-c3ccc(CC[C@]([NH3+])(CO)CO[P@@](=O)([O-])O)c(Cl)c3)c(F)c2)cc1 ZINC000049125754 562664746 /nfs/dbraw/zinc/66/47/46/562664746.db2.gz RKQWELQMLDKMRW-DEOSSOPVSA-N 0 2 525.966 5.337 1 0 KKAFLN Cc1ccc(Sc2ccc(-c3ccc(CC[C@]([NH3+])(CO)CO[P@](=O)([O-])O)c(Cl)c3)c(F)c2)cc1 ZINC000049125754 562664747 /nfs/dbraw/zinc/66/47/47/562664747.db2.gz RKQWELQMLDKMRW-DEOSSOPVSA-N 0 2 525.966 5.337 1 0 KKAFLN O=C(COc1cccc2[nH+]cn(Cc3ccc(Cl)cc3Cl)c21)[N-]S(=O)(=O)c1cc(Cl)c(Cl)s1 ZINC000049678152 562668454 /nfs/dbraw/zinc/66/84/54/562668454.db2.gz GQXGWLGUUVXOJO-UHFFFAOYSA-N 0 2 565.287 5.644 1 0 KKAFLN CCCc1[nH+]c2c(cc(-c3nc4ccccc4n3C)cc2C)n1CCOc1ccc(C[C@@](C)(Oc2ccccc2)C(=O)[O-])cc1 ZINC000049695355 562670449 /nfs/dbraw/zinc/67/04/49/562670449.db2.gz SPTWGXGKKOOKGJ-DIPNUNPCSA-N 0 2 602.735 7.395 1 0 KKAFLN C[C@H]1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c1cccc2/C=C/C(=O)NS(=O)(=O)c1cccs1 ZINC000049781126 562682692 /nfs/dbraw/zinc/68/26/92/562682692.db2.gz GNMUUZLIIOWGJN-QSYFUGGGSA-N 0 2 521.447 5.224 1 0 KKAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1 ZINC000049784682 562683738 /nfs/dbraw/zinc/68/37/38/562683738.db2.gz LXNKUNKMYYJPKD-VWLOTQADSA-N 0 2 547.470 5.625 1 0 KKAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1 ZINC000049784682 562683739 /nfs/dbraw/zinc/68/37/39/562683739.db2.gz LXNKUNKMYYJPKD-VWLOTQADSA-N 0 2 547.470 5.625 1 0 KKAFLN O=C(Nc1ccc(Nc2ccccc2)cc1)c1cc(I)cc(I)c1O ZINC000049872329 562689960 /nfs/dbraw/zinc/68/99/60/562689960.db2.gz PBOQRLWIXLEFCJ-UHFFFAOYSA-N 0 2 556.141 5.597 1 0 KKAFLN C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@H](CCCC1=CC(=O)N(CCc2c[nH+]c[nH]2)C1=O)COS(=O)(=O)[O-] ZINC000059151573 562701771 /nfs/dbraw/zinc/70/17/71/562701771.db2.gz KYSKWYJBCHWKSD-WNKWKMONSA-N 0 2 575.772 5.432 1 0 KKAFLN C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@H](CCCC1=CC(=O)N(CCc2c[nH]c[nH+]2)C1=O)COS(=O)(=O)[O-] ZINC000059151573 562701772 /nfs/dbraw/zinc/70/17/72/562701772.db2.gz KYSKWYJBCHWKSD-WNKWKMONSA-N 0 2 575.772 5.432 1 0 KKAFLN CC(C)=CCC/C(C)=C/COc1cc(=O)c2c(O)c(OC/C=C(\C)CCC=C(C)C)c(-c3ccc(O)cc3)oc-2c1 ZINC000064504086 562706136 /nfs/dbraw/zinc/70/61/36/562706136.db2.gz PGWZSRXDPLOEDZ-RPCRKUJJSA-N 0 2 558.715 9.014 1 0 KKAFLN CC(C)=CCC/C=C(\C)Cc1c(O)cc(=O)c2c(O)c(OC/C=C(\C)CCC=C(C)C)c(-c3ccc(O)cc3)oc1-2 ZINC000064510532 562706160 /nfs/dbraw/zinc/70/61/60/562706160.db2.gz IVSUQALSDRUUDR-GOQWIGFTSA-N 0 2 558.715 8.884 1 0 KKAFLN CC(C)=CCC/C=C(\C)Cc1c(O)cc(O)c2c(=O)c(OC/C=C(\C)CCC=C(C)C)c(-c3ccc(O)cc3)oc12 ZINC000064510532 562706161 /nfs/dbraw/zinc/70/61/61/562706161.db2.gz IVSUQALSDRUUDR-GOQWIGFTSA-N 0 2 558.715 8.884 1 0 KKAFLN CCCc1ccc(C)c(Oc2ccc(Cl)cc2NC(=O)c2cc(Cl)cc(Br)c2O)c1 ZINC000066251949 562714570 /nfs/dbraw/zinc/71/45/70/562714570.db2.gz CHGOXMXMSGRJLZ-UHFFFAOYSA-N 0 2 509.227 7.767 1 0 KKAFLN CC(C)c1nc(-c2cc(F)cc([N-]S(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)[nH+]c3)n2)s1 ZINC000072176003 562731473 /nfs/dbraw/zinc/73/14/73/562731473.db2.gz DLBKYRULRFBWPH-UHFFFAOYSA-N 0 2 667.739 6.584 1 0 KKAFLN CC(C)c1nc(-c2cccc([N-]S(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)[nH+]c3)n2)s1 ZINC000072176300 562731578 /nfs/dbraw/zinc/73/15/78/562731578.db2.gz LFYJXEXEFATBPN-UHFFFAOYSA-N 0 2 649.749 6.445 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccccc3)ccc2c1 ZINC000073314216 562738008 /nfs/dbraw/zinc/73/80/08/562738008.db2.gz XYHVTKRWUAZCBU-WJOKGBTCSA-N 0 2 569.683 6.691 1 0 KKAFLN CCCCOc1ccc([C@H](CC(=O)CCc2ccc3cc(OC)ccc3c2)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 ZINC000082182131 562742126 /nfs/dbraw/zinc/74/21/26/562742126.db2.gz GSWWFVJGTBDHRO-DHUJRADRSA-N 0 2 641.790 7.870 1 0 KKAFLN O=C([O-])[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1coc(-c2ccccc2)n1 ZINC000095535734 562753804 /nfs/dbraw/zinc/75/38/04/562753804.db2.gz CASCIOQXOQWQCW-YDAXCOIMSA-N 0 2 772.862 5.648 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(C)cc6)cc(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000095536709 562754062 /nfs/dbraw/zinc/75/40/62/562754062.db2.gz DRQHEEXWOUGFAE-WGYIJZORSA-N 0 2 774.779 6.405 1 0 KKAFLN COCCOCCOCCOc1cc2c(cc1OC)CC[N@H+](CCc1ccc(NC(=O)c3ccc(C(=O)[O-])c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2 ZINC000095548029 562759085 /nfs/dbraw/zinc/75/90/85/562759085.db2.gz FWRLTIUOAWAJCM-UHFFFAOYSA-N 0 2 762.860 6.105 1 0 KKAFLN COCCOCCOCCOc1cc2c(cc1OC)CC[N@@H+](CCc1ccc(NC(=O)c3ccc(C(=O)[O-])c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2 ZINC000095548029 562759086 /nfs/dbraw/zinc/75/90/86/562759086.db2.gz FWRLTIUOAWAJCM-UHFFFAOYSA-N 0 2 762.860 6.105 1 0 KKAFLN COCCCc1cc(CN(C(=O)[C@H]2C[NH2+]CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCC2(C(=O)[O-])CCCC2)c1 ZINC000095548046 562759092 /nfs/dbraw/zinc/75/90/92/562759092.db2.gz ZDTOKBCZSLOGNR-AARKOHAPSA-N 0 2 781.818 8.637 1 0 KKAFLN CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1 ZINC000095552907 562760797 /nfs/dbraw/zinc/76/07/97/562760797.db2.gz OPJBURQDBCJYOQ-UZEAUDHXSA-N 0 2 741.913 8.212 1 0 KKAFLN COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)P(=O)(Oc2ccc(SC)cc2)Oc2ccc(SC)cc2)C(C)C)cc1 ZINC000095552883 562760834 /nfs/dbraw/zinc/76/08/34/562760834.db2.gz RCGLNEZPFQONSX-IGVZRYHESA-N 0 2 727.886 7.334 1 0 KKAFLN COc1cc(C=CC(=O)OC/C(C)=C/Cc2c(O)cc3oc(-c4ccc(O)cc4)cc(O)c-3c2=O)ccc1O ZINC000095553666 562761005 /nfs/dbraw/zinc/76/10/05/562761005.db2.gz XMTUODQQJGUHQG-PFFISDNPSA-N 0 2 530.529 5.036 1 0 KKAFLN C[C@@H](C(=O)[O-])c1ccc([C@@H](c2ccc(Cl)cc2)[NH+]2CCC(C)CC2)c(-c2ccc(C(F)(F)F)cc2)c1 ZINC000095560472 562763065 /nfs/dbraw/zinc/76/30/65/562763065.db2.gz DUXONYIBZGWJQJ-XHCCPWGMSA-N 0 2 516.003 8.035 1 0 KKAFLN CCOC1=C2CN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccc(CC)cc3)C[C@@H]2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)C1 ZINC000095570480 562768213 /nfs/dbraw/zinc/76/82/13/562768213.db2.gz QZFAGFDXGYDOFE-FSEITFBQSA-N 0 2 670.897 7.497 3 0 KKAFLN CCCCC[C@@H](C)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CCC[C@@H]3COC)ccc2S1(=O)=O ZINC000095570438 562768226 /nfs/dbraw/zinc/76/82/26/562768226.db2.gz KYWIQSTXHNWTER-MVNQZMKCSA-N 0 2 530.731 5.239 3 0 KKAFLN O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F ZINC000095580697 562771930 /nfs/dbraw/zinc/77/19/30/562771930.db2.gz ZAGGUCLXSCVDCK-UHFFFAOYSA-N 0 2 531.900 5.400 1 0 KKAFLN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)cc1 ZINC000095582546 562772573 /nfs/dbraw/zinc/77/25/73/562772573.db2.gz WXACTBKGQMBUPJ-UHFFFAOYSA-N 0 2 546.955 6.431 1 0 KKAFLN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3ccc(F)cn3)cc2Cl)cc1 ZINC000095584625 562773313 /nfs/dbraw/zinc/77/33/13/562773313.db2.gz AXAIXMYUOZHQIO-UHFFFAOYSA-N 0 2 558.916 6.509 1 0 KKAFLN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@@H]1CON(C(=S)Nc2ccc(Cl)cc2Cl)[C@@H]14 ZINC000095590809 562775405 /nfs/dbraw/zinc/77/54/05/562775405.db2.gz QFRWHRFEBFXACJ-PMLZTYGESA-N 0 2 579.634 7.898 1 0 KKAFLN Cc1cc(NC2CC2)nc(Nc2ccc(OCCCCCOc3ccc(Nc4nc(C)cc(NC5CC5)n4)cc3)cc2)n1 ZINC000095593411 562776237 /nfs/dbraw/zinc/77/62/37/562776237.db2.gz APGWQWGUUJLHMH-UHFFFAOYSA-N 0 2 580.737 7.147 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)OCC(C)(C)O3)c2ncnn21 ZINC000096178282 562792618 /nfs/dbraw/zinc/79/26/18/562792618.db2.gz LPACYSJRGFBDTE-UHFFFAOYSA-N 0 2 596.688 5.081 1 0 KKAFLN C[C@H](CNS(=O)(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1 ZINC000096283842 562795012 /nfs/dbraw/zinc/79/50/12/562795012.db2.gz IEXDCWRFIVVYQY-OSPHWJPCSA-N 0 2 505.537 5.414 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)Nc3ccc(C)cc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000096935327 562804066 /nfs/dbraw/zinc/80/40/66/562804066.db2.gz BZHLUYSOYJBCMN-UHFFFAOYSA-N 0 2 517.629 7.271 1 0 KKAFLN CCCc1[nH+]c2c(cc(NC(=O)c3ccc(C)cc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000096935319 562804084 /nfs/dbraw/zinc/80/40/84/562804084.db2.gz YDMPQPKAXQRBIE-UHFFFAOYSA-N 0 2 517.629 7.271 1 0 KKAFLN CCCC1(CCc2ccccc2)OC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(N)cn3)c2)C(=O)O1 ZINC000100032097 562806179 /nfs/dbraw/zinc/80/61/79/562806179.db2.gz XSDWBXWFQFLGKW-FUFSCUOVSA-N 0 2 551.665 5.430 1 0 KKAFLN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1ccccc1O ZINC000100471078 562807142 /nfs/dbraw/zinc/80/71/42/562807142.db2.gz BORCESQTPHKPLS-VSGBNLITSA-N 0 2 508.622 5.787 3 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@@H](Oc3ccc(OC)cc3)CC2)c2ncnn21 ZINC000100638669 562807202 /nfs/dbraw/zinc/80/72/02/562807202.db2.gz BGRYAYPJEJBYCT-DUYHBEBVSA-N 0 2 632.721 6.016 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](Oc3ccc(O)cc3)CC2)c2ncnn21 ZINC000100638670 562807235 /nfs/dbraw/zinc/80/72/35/562807235.db2.gz NVRHBOWNVVBUBJ-OGLKEZPNSA-N 0 2 618.694 5.713 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(Br)cc3)c1)C1CC1)CCCCCC2 ZINC000100764393 562807716 /nfs/dbraw/zinc/80/77/16/562807716.db2.gz KIFVSTUVPPTSPG-XMMPIXPASA-N 0 2 558.494 6.110 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c1)C1CC1)CCCCCC2 ZINC000100764121 562807799 /nfs/dbraw/zinc/80/77/99/562807799.db2.gz OKJAQAXBTWOCKM-XMMPIXPASA-N 0 2 547.595 6.366 1 0 KKAFLN O=C1CCC(c2ccc(-c3ccccc3)cc2)=NN1c1ccc(S(=O)(=O)NC(=S)NCc2ccccc2)cc1 ZINC000103208526 562816526 /nfs/dbraw/zinc/81/65/26/562816526.db2.gz OIQUGXSZQACALI-UHFFFAOYSA-N 0 2 554.697 5.238 1 0 KKAFLN CCCOC(=O)C(=Cc1ccc(OC)cc1)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103215277 562817039 /nfs/dbraw/zinc/81/70/39/562817039.db2.gz VPZLCKODEYLWJA-MMSVHKANSA-N 0 2 517.603 5.875 1 0 KKAFLN COC(=O)C(=Cc1ccc(OC)cc1OC)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103215279 562817050 /nfs/dbraw/zinc/81/70/50/562817050.db2.gz IPGYOTCFDAANOQ-XSZPGNIMSA-N 0 2 519.575 5.104 1 0 KKAFLN CCOC(=O)C(=Cc1ccc(OC)cc1)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103215271 562817055 /nfs/dbraw/zinc/81/70/55/562817055.db2.gz URJMXVBYLMIWLH-WWNGRIQCSA-N 0 2 503.576 5.485 1 0 KKAFLN Cc1[nH]c([C@@](C)([NH3+])CO[P@@](=O)([O-])O)nc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1 ZINC000103238248 562819132 /nfs/dbraw/zinc/81/91/32/562819132.db2.gz MZRFCNKANHZIHD-SANMLTNESA-N 0 2 561.497 5.933 1 0 KKAFLN C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(C)CC1)c1cc(Br)c(O)c(Br)c1 ZINC000118199338 562830218 /nfs/dbraw/zinc/83/02/18/562830218.db2.gz VLYSMVBTVAWJAR-CYBMUJFWSA-N 0 2 579.255 5.987 1 0 KKAFLN O=S(=O)([N-]c1nccnc1-c1ccc(CN(Cc2ccccc2)c2cccc[nH+]2)cc1)c1ccccc1Cl ZINC000137244589 562831407 /nfs/dbraw/zinc/83/14/07/562831407.db2.gz ZZEJVEXVDOBXSA-UHFFFAOYSA-N 0 2 542.064 6.200 1 0 KKAFLN CCc1[nH+]c2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1cccc2c1ccn2-c1ccccc1C(=O)[O-] ZINC000139483114 562832516 /nfs/dbraw/zinc/83/25/16/562832516.db2.gz AGNUDKFVVNNVHT-UHFFFAOYSA-N 0 2 539.639 7.151 1 0 KKAFLN Cc1cn(-c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)N=c2[n-]cc(F)s2)C3)c[nH+]1 ZINC000147390602 562839345 /nfs/dbraw/zinc/83/93/45/562839345.db2.gz MVOYXQLNULAYDH-UHFFFAOYSA-N 0 2 537.564 5.177 1 0 KKAFLN CCOc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000150663319 562849002 /nfs/dbraw/zinc/84/90/02/562849002.db2.gz ZSHRKDDXJFWEOD-UHFFFAOYSA-N 0 2 648.836 6.619 3 0 KKAFLN CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2[nH]cc(CC(=O)[O-])[nH+]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 ZINC000169310020 562854568 /nfs/dbraw/zinc/85/45/68/562854568.db2.gz MKYSYCAAQKPTKT-HEBVPBOISA-N 0 2 660.664 6.642 1 0 KKAFLN CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2[nH]c(CC(=O)[O-])c[nH+]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 ZINC000169310020 562854569 /nfs/dbraw/zinc/85/45/69/562854569.db2.gz MKYSYCAAQKPTKT-HEBVPBOISA-N 0 2 660.664 6.642 1 0 KKAFLN Cc1ccc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)Nc4nccs4)c3)c3ccccc3n2)cc1C ZINC000169340665 562860643 /nfs/dbraw/zinc/86/06/43/562860643.db2.gz KXJLWSOMJZHKSV-UHFFFAOYSA-N 0 2 514.632 6.028 1 0 KKAFLN Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3nc4ccccc4s3)cs2)cc1 ZINC000169341486 562860835 /nfs/dbraw/zinc/86/08/35/562860835.db2.gz LWONZLCXDLRXFE-UHFFFAOYSA-N 0 2 507.622 5.176 1 0 KKAFLN O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1O)c1ccc(F)cc1O ZINC000205215698 562875056 /nfs/dbraw/zinc/87/50/56/562875056.db2.gz GWQWGCMTUTYRDK-UHFFFAOYSA-N 0 2 528.150 6.431 1 0 KKAFLN O=C([O-])c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000205045391 562874883 /nfs/dbraw/zinc/87/48/83/562874883.db2.gz SVEGOQPIJKWELG-UHFFFAOYSA-N 0 2 582.509 6.211 1 0 KKAFLN Cn1cc(-c2ccc(Br)cc2C(F)(F)F)c2ccc(S(=O)(=O)Nc3ncns3)cc21 ZINC000205420535 562875298 /nfs/dbraw/zinc/87/52/98/562875298.db2.gz VYZUCTQKKZZUIO-UHFFFAOYSA-N 0 2 517.352 5.279 1 0 KKAFLN O=S(=O)(Nc1ncns1)c1ccc2c(ccnc2-c2ccc(C(F)(F)F)cc2Br)c1 ZINC000206137390 562876327 /nfs/dbraw/zinc/87/63/27/562876327.db2.gz ALNIHGVACDPBGX-UHFFFAOYSA-N 0 2 515.336 5.335 1 0 KKAFLN CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(Cl)cc2)[C@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1 ZINC000220552108 562878564 /nfs/dbraw/zinc/87/85/64/562878564.db2.gz PMYALALOZZAFQF-WMZOPIPTSA-N 0 2 601.097 5.690 1 0 KKAFLN Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225036777 562880677 /nfs/dbraw/zinc/88/06/77/562880677.db2.gz WXBAOBKKUFOHLR-UHFFFAOYSA-N 0 2 509.513 5.517 1 0 KKAFLN Cc1cnc(OCCOc2ccccc2)c(-c2nccc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1 ZINC000225059845 562880692 /nfs/dbraw/zinc/88/06/92/562880692.db2.gz RYVNVEZHZVNSTM-UHFFFAOYSA-N 0 2 518.620 5.320 1 0 KKAFLN COc1cc(-c2cc(F)ccc2F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225112000 562880712 /nfs/dbraw/zinc/88/07/12/562880712.db2.gz OUCUPBQBDDESQW-UHFFFAOYSA-N 0 2 504.518 5.446 1 0 KKAFLN COc1cc(-c2cccc(C(F)(F)F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225102803 562880742 /nfs/dbraw/zinc/88/07/42/562880742.db2.gz OUQPGTNBHJXTTR-UHFFFAOYSA-N 0 2 536.535 6.187 1 0 KKAFLN COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1ncnc2cc(S(=O)(=O)Nc3nncs3)ccc21 ZINC000225113079 562880764 /nfs/dbraw/zinc/88/07/64/562880764.db2.gz BZVMLHXPEHBRBB-UHFFFAOYSA-N 0 2 527.990 5.417 1 0 KKAFLN O=C1N(c2cnc(OCC3CCCC3)c(Cl)c2)c2cc3onc(NS(=O)(=O)C4CC4)c3cc2C12CC2 ZINC000473154071 562902057 /nfs/dbraw/zinc/90/20/57/562902057.db2.gz DUQXIHGOSDMLKU-UHFFFAOYSA-N 0 2 529.018 5.059 1 0 KKAFLN CCCCOc1cc(=O)c2c(O)c(OCCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653701036 562907425 /nfs/dbraw/zinc/90/74/25/562907425.db2.gz GSMSNEOZIULMAW-IZEXYCQBSA-N 0 2 592.641 6.111 1 0 KKAFLN CCCOc1cc(=O)c2c(O)c(OCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653701098 562907484 /nfs/dbraw/zinc/90/74/84/562907484.db2.gz WPQBCUYBRTZYCY-LITSAYRRSA-N 0 2 564.587 5.331 1 0 KKAFLN CCCc1cc(Cn2c(CC)[nH+]c3c2cc(C)cc3C)ccc1O[C@H](C(=O)[N-]S(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2 ZINC000653749344 562910585 /nfs/dbraw/zinc/91/05/85/562910585.db2.gz GZABEWFFPRCWQI-LHEWISCISA-N 0 2 681.855 7.694 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NC[C@H](O)c3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000653751500 562910652 /nfs/dbraw/zinc/91/06/52/562910652.db2.gz BJQUTRCQUKHTLD-PMERELPUSA-N 0 2 547.655 6.174 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCc3ccc(OC)cc3)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000653754337 562910815 /nfs/dbraw/zinc/91/08/15/562910815.db2.gz RVPUUZJPJXYOSN-UHFFFAOYSA-N 0 2 677.827 7.357 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)N[C@H](C)c3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000653763489 562911479 /nfs/dbraw/zinc/91/14/79/562911479.db2.gz FKWSGYNHHMFCAV-HSZRJFAPSA-N 0 2 531.656 7.202 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NC(C)(C)C)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000653778047 562911974 /nfs/dbraw/zinc/91/19/74/562911974.db2.gz BWBSWNGIQYFHKG-UHFFFAOYSA-N 0 2 613.784 6.946 1 0 KKAFLN CCCCCC(CCCCC)CC(O)=CC(=O)CCc1cc(OC)c(O)c([C@@H]2c3ccnc(N)c3C=C[C@@]2(CO)Cc2ccc[nH]2)c1 ZINC000085631553 565165445 /nfs/dbraw/zinc/16/54/45/565165445.db2.gz VOZHUHSTYDCKRC-VQIIKMDRSA-N 0 2 642.861 7.500 1 0 biogenic,in-vitro KKAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3ccsc3)cn2)cc1 ZINC000003936231 561688622 /nfs/dbraw/zinc/68/86/22/561688622.db2.gz DDDLHQVGWTUWPG-UHFFFAOYSA-N 0 2 601.754 6.527 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(SCCO)nc1OCCOc1ncc(Br)cn1 ZINC000003986199 561692951 /nfs/dbraw/zinc/69/29/51/561692951.db2.gz JSMKJLAESVLUIX-UHFFFAOYSA-N 0 2 706.641 5.471 1 0 KKAFLN COc1ccc(NC(C)=O)cc1N1C(=O)/C(=C\c2cccc(Oc3ccccc3)c2)S(=O)(=O)[C@H]1c1ccccc1 ZINC000005939625 561700397 /nfs/dbraw/zinc/70/03/97/561700397.db2.gz VLCGIHYZABMKTN-OGMUYLFESA-N 0 2 554.624 5.947 1 0 KKAFLN CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1 ZINC000012358277 561710401 /nfs/dbraw/zinc/71/04/01/561710401.db2.gz GBIOHEUFDWLGGW-HKBQPEDESA-N 0 2 553.680 7.970 1 0 KKAFLN CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1 ZINC000012358276 561710435 /nfs/dbraw/zinc/71/04/35/561710435.db2.gz FNKVFLXYXZCKKE-GDLZYMKVSA-N 0 2 533.690 7.502 1 0 KKAFLN CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1 ZINC000012358282 561710442 /nfs/dbraw/zinc/71/04/42/561710442.db2.gz IFTRHBWQNKERFM-RUZDIDTESA-N 0 2 512.027 6.957 1 0 KKAFLN CCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1 ZINC000012358497 561710587 /nfs/dbraw/zinc/71/05/87/561710587.db2.gz RHXBMPROSWDTQC-SANMLTNESA-N 0 2 526.054 7.265 1 0 KKAFLN CCC/C(=C/Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 ZINC000013558156 561719194 /nfs/dbraw/zinc/71/91/94/561719194.db2.gz RAXPLTCLNHPPLI-ATVHPVEESA-N 0 2 515.488 5.575 1 0 KKAFLN CC(C)C[C@@H](c1cccc(NS(=O)(=O)c2cccc3cccnc32)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000014943452 561741683 /nfs/dbraw/zinc/74/16/83/561741683.db2.gz NFHZJXYEEPTVBN-VWLOTQADSA-N 0 2 546.689 6.531 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5c(C/C=C(\C)CCC=C(C)C)c(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000014127891 561736761 /nfs/dbraw/zinc/73/67/61/561736761.db2.gz MLWNTYYGBNTWKM-AKXJSLHHSA-N 0 2 616.663 6.400 1 0 KKAFLN COc1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1OC ZINC000014943441 561741714 /nfs/dbraw/zinc/74/17/14/561741714.db2.gz DXPPSGZWDKIKAH-SANMLTNESA-N 0 2 539.650 5.364 1 0 KKAFLN COC(=O)Nc1nc2ccc([S@](=O)c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1 ZINC000014965551 561749608 /nfs/dbraw/zinc/74/96/08/561749608.db2.gz ZWWMPZYRVRZFEF-QNGWXLTQSA-N 0 2 535.479 5.710 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1 ZINC000026295311 561781336 /nfs/dbraw/zinc/78/13/36/561781336.db2.gz HOULTIREPNOFQE-UHFFFAOYSA-N 0 2 678.768 5.235 1 0 KKAFLN CCCc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Oc2ccccc2OC)c(OCCOC(=O)Nc2ccccn2)n1 ZINC000026289759 561780342 /nfs/dbraw/zinc/78/03/42/561780342.db2.gz ZYPQETRCACBJNS-UHFFFAOYSA-N 0 2 635.743 6.351 1 0 KKAFLN CCCCc1nc2ccn([C@H](C(=O)OC(C)C)c3ccc(Cl)cc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026580305 561805742 /nfs/dbraw/zinc/80/57/42/561805742.db2.gz WUPHHUUGYFNJOV-HKBQPEDESA-N 0 2 636.156 6.630 1 0 KKAFLN CCCCc1nc2ccn([C@@H](C(=O)OC(C)C)c3ccc(Cl)cc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026580304 561805805 /nfs/dbraw/zinc/80/58/05/561805805.db2.gz WUPHHUUGYFNJOV-WJOKGBTCSA-N 0 2 636.156 6.630 1 0 KKAFLN Cc1nc2sccn2c(=O)c1CCN1CC[NH+]([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026668699 561811797 /nfs/dbraw/zinc/81/17/97/561811797.db2.gz BZFNKUVKRNSKNV-AOYPEHQESA-N 0 2 523.077 5.294 1 0 KKAFLN CC(=O)Oc1ccc([C@@H]2c3c(cc(OC(C)=O)cc3OC(C)=O)[C@H]3[C@H](c4ccc(OC(C)=O)cc4)c4c(cc(OC(C)=O)cc4OC(C)=O)[C@@H]23)cc1 ZINC000026828054 561822317 /nfs/dbraw/zinc/82/23/17/561822317.db2.gz YIZNQGPVPNJUKI-JFDQHVTASA-N 0 2 706.700 6.397 1 0 KKAFLN CCCCc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)c(CCC)s2)cc1 ZINC000026841210 561825882 /nfs/dbraw/zinc/82/58/82/561825882.db2.gz BNPGEAZLOCGDRW-QURGRASLSA-N 0 2 516.732 8.185 1 0 KKAFLN CCCC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000027430379 561859252 /nfs/dbraw/zinc/85/92/52/561859252.db2.gz ZFRCSMMBLAERFG-RBISFHTESA-N 0 2 511.640 5.374 1 0 KKAFLN C[C@H](OC[C@@H](c1ccccc1)N1CC[NH+](CCOCC(=O)[O-])CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027517595 561861312 /nfs/dbraw/zinc/86/13/12/561861312.db2.gz VONJODYKTRPIQC-MBSDFSHPSA-N 0 2 548.524 5.262 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOc1ncc(Br)cn1 ZINC000027897544 561890531 /nfs/dbraw/zinc/89/05/31/561890531.db2.gz FPWSONXCLFDXOT-UHFFFAOYSA-N 0 2 644.548 5.695 1 0 KKAFLN O=C(Nc1ccc(SC(F)(F)F)cc1)c1cc(I)cc(I)c1O ZINC000028863400 561972224 /nfs/dbraw/zinc/97/22/24/561972224.db2.gz QJQPATZVSYSAQF-UHFFFAOYSA-N 0 2 565.092 5.466 1 0 KKAFLN Oc1c(Br)c(Br)cc(Br)c1Oc1ccc(Br)cc1Br ZINC000029041864 561991166 /nfs/dbraw/zinc/99/11/66/561991166.db2.gz DQWSPMONGKASSJ-UHFFFAOYSA-N 0 2 580.690 6.997 1 0 KKAFLN O=S(=O)(Nc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)c1cc(Cl)c(Cl)s1 ZINC000029042763 561991632 /nfs/dbraw/zinc/99/16/32/561991632.db2.gz WECMFTVZBFOXAK-UHFFFAOYSA-N 0 2 534.475 6.666 1 0 KKAFLN C[C@@H]1COc2c(N3CC[NH+]([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000029128327 562000818 /nfs/dbraw/zinc/00/08/18/562000818.db2.gz MVYUVXAGLVQPKP-IQGLISFBSA-N 0 2 548.014 5.357 1 0 KKAFLN Cc1cccc(OP(=O)(C[NH2+][C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])Oc2cccc(C)c2)c1 ZINC000029326435 562013530 /nfs/dbraw/zinc/01/35/30/562013530.db2.gz KOZPLTIUNNKDFB-LJAQVGFWSA-N 0 2 515.546 6.864 1 0 KKAFLN Cc1cc(C(=O)c2ccc(Cl)cc2)cc(C(=O)Nc2ccc(Br)cc2C(F)(F)F)c1O ZINC000029235583 562009693 /nfs/dbraw/zinc/00/96/93/562009693.db2.gz XMXVPKATFZVMBE-UHFFFAOYSA-N 0 2 512.709 6.619 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(O)c(C/C=C(\C)CCC=C(C)C)c(=O)c-5c(O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000029347946 562016567 /nfs/dbraw/zinc/01/65/67/562016567.db2.gz DOIVJLSCACGVGR-JADMCXSXSA-N 0 2 616.663 6.400 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c5c(=O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000029347946 562016568 /nfs/dbraw/zinc/01/65/68/562016568.db2.gz DOIVJLSCACGVGR-JADMCXSXSA-N 0 2 616.663 6.400 1 0 KKAFLN CCCCCNC(=O)Nc1c([N-]S(=O)(=O)C(F)(F)F)cccc1OCCCn1c[nH+]c(-c2ccccc2)c1C ZINC000029397956 562019102 /nfs/dbraw/zinc/01/91/02/562019102.db2.gz OKIVIQCORMCPET-UHFFFAOYSA-N 0 2 567.634 5.901 1 0 KKAFLN Cc1c2c(c(C)c(OCc3ccccc3)c1C)[C@@H](COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000029553991 562031686 /nfs/dbraw/zinc/03/16/86/562031686.db2.gz SVIJTQZVPOULGV-JWQCQUIFSA-N 0 2 531.674 6.419 1 0 KKAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5cccc(F)c5)no4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802374 562041879 /nfs/dbraw/zinc/04/18/79/562041879.db2.gz PBXGGFUTOUWSQP-UHFFFAOYSA-N 0 2 546.511 5.086 1 0 KKAFLN O=C(OCc1ccccc1)[C@@H](C(=O)c1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1 ZINC000036143600 562048108 /nfs/dbraw/zinc/04/81/08/562048108.db2.gz FTQVBGJEUGWYCN-NJLCXNMFSA-N 0 2 586.644 5.468 1 0 KKAFLN O=C(OCc1ccccc1)C(=C(O)c1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1 ZINC000036143600 562048110 /nfs/dbraw/zinc/04/81/10/562048110.db2.gz FTQVBGJEUGWYCN-NJLCXNMFSA-N 0 2 586.644 5.468 1 0 KKAFLN O=c1cc(-c2ccc(O)c(Oc3ccc([C@H]4CC(=O)c5c(O)cc(O)cc5O4)cc3)c2)oc2cc(O)cc(O)c12 ZINC000042876749 560085714 /nfs/dbraw/zinc/08/57/14/560085714.db2.gz VNCWZYPKAQUABQ-XMMPIXPASA-N 0 2 540.480 5.487 1 0 biogenic,in-vitro KKAFLN O=c1cc(O)cc2oc(-c3ccc(O)c(Oc4ccc([C@H]5CC(=O)c6c(O)cc(O)cc6O5)cc4)c3)cc(O)c1-2 ZINC000042876749 560085717 /nfs/dbraw/zinc/08/57/17/560085717.db2.gz VNCWZYPKAQUABQ-XMMPIXPASA-N 0 2 540.480 5.487 1 0 biogenic,in-vitro KKAFLN CCCCOc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1C(F)(F)F)O2 ZINC000043524572 562649096 /nfs/dbraw/zinc/64/90/96/562649096.db2.gz GEQQWJZHQBMTGF-NEKDWFFYSA-N 0 2 565.654 6.866 1 0 KKAFLN CCCCc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn(COC(=O)C(C)(C)C)n2)cc1 ZINC000044146303 562652456 /nfs/dbraw/zinc/65/24/56/562652456.db2.gz MADBGWBBNSHWOW-UHFFFAOYSA-N 0 2 566.662 5.993 1 0 KKAFLN CC(C)=CCC/C(C)=C/Cc1c2c(c(O)c3c(=O)c4c(oc13)-c1c3c(c(O)cc1O)OC(C)(C)[C@@H]3C4)C=CC(C)(C)O2 ZINC000044280724 562652959 /nfs/dbraw/zinc/65/29/59/562652959.db2.gz QBDLPAZRIQKEQK-OJHVLRHSSA-N 0 2 570.682 7.807 1 0 KKAFLN COc1cc(Br)cc(Br)c1Oc1c(Br)ccc(Br)c1O ZINC000044388212 562656328 /nfs/dbraw/zinc/65/63/28/562656328.db2.gz DXBCEQCSLIDLMV-UHFFFAOYSA-N 0 2 531.820 6.243 1 0 KKAFLN Cc1ccc(Sc2ccc(-c3ccc(CC[C@@]([NH3+])(CO)CO[P@](=O)([O-])O)c(Cl)c3)c(F)c2)cc1 ZINC000049125750 562664728 /nfs/dbraw/zinc/66/47/28/562664728.db2.gz RKQWELQMLDKMRW-XMMPIXPASA-N 0 2 525.966 5.337 1 0 KKAFLN Cc1ccc(Sc2ccc(-c3ccc(CC[C@@]([NH3+])(CO)CO[P@@](=O)([O-])O)c(Cl)c3)c(F)c2)cc1 ZINC000049125750 562664727 /nfs/dbraw/zinc/66/47/27/562664727.db2.gz RKQWELQMLDKMRW-XMMPIXPASA-N 0 2 525.966 5.337 1 0 KKAFLN CCCCc1ccc(-c2nc(NC(=O)Nc3nc(-c4ccccc4)[nH]c3C(=O)OCC)c(C(=O)OCC)[nH]2)cc1 ZINC000049745154 562673735 /nfs/dbraw/zinc/67/37/35/562673735.db2.gz FJABUIKFDNHYET-UHFFFAOYSA-N 0 2 544.612 5.807 1 0 KKAFLN CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(Br)cc(C(=O)n2[nH]c(=O)c3cc(Br)ccc32)c1 ZINC000049872333 562689949 /nfs/dbraw/zinc/68/99/49/562689949.db2.gz BOOFVNCUYLAPFK-UHFFFAOYSA-N 0 2 599.688 5.434 1 0 KKAFLN O=c1cc(O)cc2oc(-c3ccc(OCCOCCOCCOc4ccc(-c5cc(O)c6c(=O)cc(O)cc-6o5)cc4)cc3)cc(O)c1-2 ZINC000049942282 562695431 /nfs/dbraw/zinc/69/54/31/562695431.db2.gz POFOHVCECHFAIU-UHFFFAOYSA-N 0 2 654.624 5.547 1 0 KKAFLN COc1c(Br)cc(Br)cc1Oc1c(Br)cc(Br)c(Br)c1O ZINC000049942461 562695488 /nfs/dbraw/zinc/69/54/88/562695488.db2.gz FNTANFZTPSDZRK-UHFFFAOYSA-N 0 2 610.716 7.006 1 0 KKAFLN CC(C)(C)S[C@H]1OC(=O)C[C@@H]1NC(=O)CN1c2ccccc2C(c2ccccc2)=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O ZINC000058548373 562699127 /nfs/dbraw/zinc/69/91/27/562699127.db2.gz NNERGVKRVXDURE-NVDQFQLTSA-N 0 2 717.166 6.450 1 0 KKAFLN CCCCOc1ccc(-c2c(C)[nH+]cc(C(=O)[O-])c2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F ZINC000064466848 562705835 /nfs/dbraw/zinc/70/58/35/562705835.db2.gz UNUJRJCEJXKUFP-UHFFFAOYSA-N 0 2 518.507 6.330 1 0 KKAFLN O=C([O-])/C=C/c1ccc(-c2ccc(OC(=O)CCC[NH+]3CCOCC3)c(C34CC5CC(CC(C5)C3)C4)c2)cc1 ZINC000068207289 562716028 /nfs/dbraw/zinc/71/60/28/562716028.db2.gz GEFCKJVNGMXTQZ-BJMVGYQFSA-N 0 2 529.677 5.937 1 0 in-vivo KKAFLN C[N@@H+]1CCc2nc(C(=O)Nc3cc(OC(C)(C)C(=O)[O-])ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000071329914 562719050 /nfs/dbraw/zinc/71/90/50/562719050.db2.gz KKMXUZGEUZKOEQ-UHFFFAOYSA-N 0 2 568.055 5.012 1 0 in-vivo KKAFLN C[N@H+]1CCc2nc(C(=O)Nc3cc(OC(C)(C)C(=O)[O-])ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000071329914 562719051 /nfs/dbraw/zinc/71/90/51/562719051.db2.gz KKMXUZGEUZKOEQ-UHFFFAOYSA-N 0 2 568.055 5.012 1 0 in-vivo KKAFLN CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5cc(F)ccc5F)c4)n3)cn2)CC1 ZINC000072175978 562731471 /nfs/dbraw/zinc/73/14/71/562731471.db2.gz QTOGPRWMBWUBLY-UHFFFAOYSA-N 0 2 690.802 6.277 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCCc3cc(OC)ccc3OC)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000072316989 562733106 /nfs/dbraw/zinc/73/31/06/562733106.db2.gz VOOYDDCVNCKBLQ-UHFFFAOYSA-N 0 2 591.708 6.700 1 0 KKAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4c(C(C)C)cc(C(C)C)cc4C(C)C)CC3)cc21 ZINC000073139731 562733503 /nfs/dbraw/zinc/73/35/03/562733503.db2.gz VWLHAISQWXTYED-UHFFFAOYSA-N 0 2 585.742 5.740 1 0 KKAFLN CC(C)[N@@H+]1CCc2nc(C(=O)Nc3c(CCC(=O)Nc4ccc(Cl)cc4)cccc3C(=O)[O-])sc2C1 ZINC000073165162 562734392 /nfs/dbraw/zinc/73/43/92/562734392.db2.gz JBUSORMBPHOOQB-UHFFFAOYSA-N 0 2 527.046 5.085 1 0 KKAFLN CC(C)[N@H+]1CCc2nc(C(=O)Nc3c(CCC(=O)Nc4ccc(Cl)cc4)cccc3C(=O)[O-])sc2C1 ZINC000073165162 562734393 /nfs/dbraw/zinc/73/43/93/562734393.db2.gz JBUSORMBPHOOQB-UHFFFAOYSA-N 0 2 527.046 5.085 1 0 KKAFLN CC(C)[N@@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[O-])ccc3CCC(=O)Nc3ccc(Br)cc3)sc2C1 ZINC000073166338 562734473 /nfs/dbraw/zinc/73/44/73/562734473.db2.gz CRSSICJASSNZAD-UHFFFAOYSA-N 0 2 571.497 5.194 1 0 KKAFLN CC(C)[N@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[O-])ccc3CCC(=O)Nc3ccc(Br)cc3)sc2C1 ZINC000073166338 562734474 /nfs/dbraw/zinc/73/44/74/562734474.db2.gz CRSSICJASSNZAD-UHFFFAOYSA-N 0 2 571.497 5.194 1 0 KKAFLN COc1ccc([C@H](CC(=O)CCc2ccc3cc(OC)ccc3c2)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 ZINC000073312478 562737895 /nfs/dbraw/zinc/73/78/95/562737895.db2.gz XYBCKNBIEMHAKW-YTTGMZPUSA-N 0 2 599.709 6.699 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccc(Cl)cc3)ccc2c1 ZINC000073312473 562737937 /nfs/dbraw/zinc/73/79/37/562737937.db2.gz QEZTXJNODCPWOW-WJOKGBTCSA-N 0 2 604.128 7.344 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000082181738 562741907 /nfs/dbraw/zinc/74/19/07/562741907.db2.gz CGNJSLAZLYEAJR-ZIVSEJNYSA-N 0 2 667.850 5.300 1 0 KKAFLN CCCCc1[nH+]c2ccc(C(F)(F)F)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000084690208 562749528 /nfs/dbraw/zinc/74/95/28/562749528.db2.gz BZQHFABDJBRUMK-UHFFFAOYSA-N 0 2 582.648 7.519 1 0 KKAFLN COc1ccc(NC(=O)COc2cc(=O)c3c(O)c(O)c(-c4ccc5c(c4)O[C@H](c4ccc(OCC(=O)Nc6ccc(OC)cc6)c(OC)c4)[C@H](CO)O5)oc-3c2)cc1 ZINC000095536770 562754132 /nfs/dbraw/zinc/75/41/32/562754132.db2.gz KISBLJIONNDZHV-JYBRNLSSSA-N 0 2 806.777 5.805 1 0 KKAFLN COc1cc2c(cc1OCCCN1C(=O)c3cccc4cccc(c43)C1=O)N=C[C@@H]1C/C(=C\C(=O)NCCCN3C(=O)c4cccc5cccc(c54)C3=O)CN1C2=O ZINC000095547546 562758790 /nfs/dbraw/zinc/75/87/90/562758790.db2.gz VBEYAFVGHRDNRT-HMZQWJBASA-N 0 2 775.818 5.726 1 0 KKAFLN CC[C@@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)C(F)(F)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000095547556 562758800 /nfs/dbraw/zinc/75/88/00/562758800.db2.gz MSJJENZMGMGQSJ-SEGJAAFZSA-N 0 2 748.901 6.117 1 0 KKAFLN CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000095548604 562759325 /nfs/dbraw/zinc/75/93/25/562759325.db2.gz UZODBODERDVLHH-OEUPRRPISA-N 0 2 788.868 5.118 3 0 KKAFLN CC(C)[C@H]1C(=O)N[C@H](CO)[C@H]1c1ccc(OC(=O)CCCCCCCCCCC(=O)Oc2ccc([C@@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc21 ZINC000095549295 562759880 /nfs/dbraw/zinc/75/98/80/562759880.db2.gz VZLIKMVDZRJBSV-WDZWVQDBSA-N 0 2 793.014 8.098 1 0 KKAFLN CSc1ccc(OP(=O)(Oc2ccc(SC)cc2)[C@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OC(C)(C)C)C(C)C)cc1 ZINC000095552165 562760579 /nfs/dbraw/zinc/76/05/79/562760579.db2.gz SHLLXSBFWZMAJY-LSYYVWMOSA-N 0 2 651.788 6.395 1 0 KKAFLN Cn1cc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(C(F)(F)F)nc2N3)cn1 ZINC000095552120 562760593 /nfs/dbraw/zinc/76/05/93/562760593.db2.gz RHQUWOJHFDJROP-UHFFFAOYSA-N 0 2 541.599 6.251 1 0 KKAFLN COc1ccc(S(=O)(=O)N2Cc3cc(-c4cc(F)cc(F)c4)ccc3N(Cc3c[nH+]cn3C)C[C@H]2Cc2ccc(O)cc2)cc1 ZINC000095556904 562761966 /nfs/dbraw/zinc/76/19/66/562761966.db2.gz XABPQJSJWJQXDH-GDLZYMKVSA-N 0 2 630.717 5.902 1 0 KKAFLN Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3ccc(/C=C/c4ccc5c(Cl)cc(Cl)c(O)c5n4)cc3)nc12 ZINC000095559557 562762786 /nfs/dbraw/zinc/76/27/86/562762786.db2.gz RDKIXZLTIAYCAR-KQQUZDAGSA-N 0 2 554.260 9.149 1 0 KKAFLN C[C@H](C(=O)[O-])c1ccc([C@H](c2ccc(Cl)cc2)[NH+]2CCC(C)CC2)c(-c2ccc(C(F)(F)F)cc2)c1 ZINC000095560473 562763078 /nfs/dbraw/zinc/76/30/78/562763078.db2.gz DUXONYIBZGWJQJ-PPHZAIPVSA-N 0 2 516.003 8.035 1 0 KKAFLN CN1C(=O)c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]21 ZINC000095570738 562768430 /nfs/dbraw/zinc/76/84/30/562768430.db2.gz CCWJWXJNOLFYBD-WBJKNQCFSA-N 0 2 607.629 5.012 1 0 KKAFLN CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]21C)CC[C@H](O[C@H]1CN(C(=O)c2ccno2)CCO1)C4(C)C)C(C)(C)O ZINC000095575345 562770284 /nfs/dbraw/zinc/77/02/84/562770284.db2.gz IFRRMUFPIZCOKI-DLJPGNOISA-N 0 2 712.925 5.374 1 0 KKAFLN O=S(=O)(Nc1ncns1)c1ccc(Oc2ccn(Cc3ccc(Cl)cc3)n2)c(C(F)(F)F)c1 ZINC000095582399 562772533 /nfs/dbraw/zinc/77/25/33/562772533.db2.gz ABQFYXJUYWLWKC-UHFFFAOYSA-N 0 2 515.926 5.048 1 0 KKAFLN O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)c(Cl)c1 ZINC000095582854 562772755 /nfs/dbraw/zinc/77/27/55/562772755.db2.gz BJVRHMAQWBOUOK-UHFFFAOYSA-N 0 2 513.910 5.260 1 0 KKAFLN COC(=O)C(C)(C)c1ccc(N2CCC(n3c4cc(Cl)c(Cl)c(C(=O)N(C)C)c4nc3NC(C)C)CC2)cc1 ZINC000095583190 562772816 /nfs/dbraw/zinc/77/28/16/562772816.db2.gz REMGFZJNRXPOSB-UHFFFAOYSA-N 0 2 574.553 6.157 1 0 KKAFLN O=C(c1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)c1)N1CCC1 ZINC000095583110 562772840 /nfs/dbraw/zinc/77/28/40/562772840.db2.gz NYSWKDAOLPVGQK-UHFFFAOYSA-N 0 2 563.007 5.576 1 0 KKAFLN O=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)cc1F ZINC000095583918 562773075 /nfs/dbraw/zinc/77/30/75/562773075.db2.gz RZFXHLXSWRGFMX-UHFFFAOYSA-N 0 2 547.899 5.279 1 0 KKAFLN CC(C)(C)n1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1Cl ZINC000095585286 562773588 /nfs/dbraw/zinc/77/35/88/562773588.db2.gz LXBNJIPMBMGHCT-UHFFFAOYSA-N 0 2 524.455 6.057 1 0 KKAFLN Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2F)cc1 ZINC000095585550 562773606 /nfs/dbraw/zinc/77/36/06/562773606.db2.gz ICVXWXDAKMYUMQ-UHFFFAOYSA-N 0 2 516.473 5.434 1 0 KKAFLN CCOC(=O)C1(C)CCCC2(C)C3CCC4(C)CC3(CCC12)c1cn(C(=S)Nc2ccccc2Cl)nc14 ZINC000095588380 562774643 /nfs/dbraw/zinc/77/46/43/562774643.db2.gz VRSDWCJUMLAKMV-AWXAYHHUSA-N 0 2 540.173 7.260 1 0 KKAFLN CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2)c(-c2ccnc(N)n2)s1 ZINC000095591924 562775802 /nfs/dbraw/zinc/77/58/02/562775802.db2.gz OJPJIMJMERYTNG-UHFFFAOYSA-N 0 2 501.584 5.226 1 0 KKAFLN CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1cccc2ccccc21 ZINC000095593384 562776226 /nfs/dbraw/zinc/77/62/26/562776226.db2.gz RZLUFXADWFWRAJ-UHFFFAOYSA-N 0 2 501.579 5.350 1 0 KKAFLN O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCN4CCOCC4)cc2C3=O)c(F)cc1F)c1ccsc1 ZINC000095593499 562776233 /nfs/dbraw/zinc/77/62/33/562776233.db2.gz QVHLCAGXXZQPBF-UHFFFAOYSA-N 0 2 589.664 6.063 1 0 KKAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(CC(=O)C13CC4CC(CC(C4)C1)C3)c2=O ZINC000096169974 562790946 /nfs/dbraw/zinc/79/09/46/562790946.db2.gz FGLAYHLGVRTPGD-UHFFFAOYSA-N 0 2 622.747 5.631 1 0 KKAFLN Cc1ccc(CCn2c(=O)c3cc(CC(F)(F)F)sc3n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2=O)cc1 ZINC000096169957 562790964 /nfs/dbraw/zinc/79/09/64/562790964.db2.gz BBWLIANAFFZYLX-UHFFFAOYSA-N 0 2 618.637 5.939 1 0 KKAFLN CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(OC[C@H](C)O)CC2)c2ccnn21 ZINC000096178385 562792676 /nfs/dbraw/zinc/79/26/76/562792676.db2.gz HWJBXZFWZSDTJT-OIEGUCRUSA-N 0 2 597.716 5.321 1 0 KKAFLN CCN(CC)C(=O)[C@@H](c1ccccc1)C1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1 ZINC000096272897 562794314 /nfs/dbraw/zinc/79/43/14/562794314.db2.gz HNEQZMGSDQWZIS-MHZLTWQESA-N 0 2 506.622 5.551 1 0 KKAFLN CCNC(=O)[C@@H](c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2F)CC1 ZINC000096272901 562794355 /nfs/dbraw/zinc/79/43/55/562794355.db2.gz SRICRZIKTRCVJA-SANMLTNESA-N 0 2 538.461 5.977 1 0 KKAFLN O=C([O-])c1ccc(Sc2ncc(C[NH+]3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4cccc(Cl)c4)CC3)cn2)cc1 ZINC000096285407 562795637 /nfs/dbraw/zinc/79/56/37/562795637.db2.gz PXWFHSBJRCMRCF-NDEPHWFRSA-N 0 2 608.164 5.602 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCCCc3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000096935313 562804094 /nfs/dbraw/zinc/80/40/94/562804094.db2.gz ORALIHVHMAFAHT-UHFFFAOYSA-N 0 2 545.683 7.073 1 0 KKAFLN CCCC1(CCc2ccccc2)OC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 ZINC000100032104 562806192 /nfs/dbraw/zinc/80/61/92/562806192.db2.gz BAFQQVRHIFJZMP-OUTSHDOLSA-N 0 2 604.647 6.867 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c1)C1CC1)CCCCCC2 ZINC000100763204 562807668 /nfs/dbraw/zinc/80/76/68/562807668.db2.gz FAFWJMDLRZFXKD-DEOSSOPVSA-N 0 2 563.594 6.246 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3Cl)c1)C1CC1)CCCCCC2 ZINC000100764116 562807686 /nfs/dbraw/zinc/80/76/86/562807686.db2.gz ZHDQDBCUXNMPJB-JOCHJYFZSA-N 0 2 582.933 7.307 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccc(Br)cc3)c1)C1CC1)CCCCCC2 ZINC000100764389 562807754 /nfs/dbraw/zinc/80/77/54/562807754.db2.gz KIFVSTUVPPTSPG-DEOSSOPVSA-N 0 2 558.494 6.110 1 0 KKAFLN Cn1c(=O)c([C@H](c2[nH]c3ccccc3c2CCOC(=O)C2CCCCC2)c2ccc(OC(F)(F)F)cc2)c(O)c2ccccc21 ZINC000101430886 562810648 /nfs/dbraw/zinc/81/06/48/562810648.db2.gz PYQIYKGYZCSOKU-GDLZYMKVSA-N 0 2 618.652 7.470 1 0 KKAFLN CC(=O)O[C@H]1C[C@]2(CO)[C@@H]3CC[C@]4(C)[C@@H](C)C(=O)CC(=O)[C@H]4[C@]3(C)CC[C@@]2(C)[C@H]2CC(C)(C)CC[C@@]21C ZINC000103162289 562814611 /nfs/dbraw/zinc/81/46/11/562814611.db2.gz LGNUPYROIAIKBW-HZHKTAMSSA-N 0 2 514.747 6.150 1 0 KKAFLN COC(=O)C(=Cc1ccc(OC)c(OC)c1)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103169844 562814754 /nfs/dbraw/zinc/81/47/54/562814754.db2.gz BBNFDTDTSRPMHT-MLJBDGAYSA-N 0 2 519.575 5.104 1 0 KKAFLN CCOC(=O)C(=Cc1ccc(OC)c(OC)c1)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103169847 562814779 /nfs/dbraw/zinc/81/47/79/562814779.db2.gz DYIIKUKGCMEQIB-RJFKIUDMSA-N 0 2 533.602 5.494 1 0 KKAFLN COC(=O)C(=Cc1cccc(OC)c1OC)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103170555 562814802 /nfs/dbraw/zinc/81/48/02/562814802.db2.gz SZDNHOVYAYHRDT-GOOXQAOHSA-N 0 2 519.575 5.104 1 0 KKAFLN CCOC(=O)C(=Cc1ccc(Br)cc1)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103176176 562815088 /nfs/dbraw/zinc/81/50/88/562815088.db2.gz DUFVVAFJYQBSJI-BCGDRIGESA-N 0 2 552.446 6.239 1 0 KKAFLN COc1cccc(OC)c1-c1nc(C(=O)NC2(C(=O)[O-])C3CC4CC(C3)CC2C4)cn1-c1cc[nH+]c2cc(Cl)ccc21 ZINC000103233093 562818473 /nfs/dbraw/zinc/81/84/73/562818473.db2.gz YIBAQVBOESAWHM-UHFFFAOYSA-N 0 2 587.076 5.767 1 0 KKAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)c1nnc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)s1 ZINC000103238260 562819092 /nfs/dbraw/zinc/81/90/92/562819092.db2.gz MQCHMDXDEYGIFG-DEOSSOPVSA-N 0 2 565.510 5.753 1 0 KKAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)c1nnc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)s1 ZINC000103238260 562819093 /nfs/dbraw/zinc/81/90/93/562819093.db2.gz MQCHMDXDEYGIFG-DEOSSOPVSA-N 0 2 565.510 5.753 1 0 KKAFLN COc1ncc(-c2ccc3nc(N)c(-c4ccccc4)cc3n2)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000103264477 562821975 /nfs/dbraw/zinc/82/19/75/562821975.db2.gz FAUVEWWEOKRGLL-UHFFFAOYSA-N 0 2 519.533 5.029 1 0 KKAFLN COc1cc(O)cc2c1C(=O)C[C@H](c1ccc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(O)c-4c3=O)c1)O2 ZINC000103291070 562824202 /nfs/dbraw/zinc/82/42/02/562824202.db2.gz PENVZGWIOSIDJF-XMMPIXPASA-N 0 2 554.507 5.370 1 0 KKAFLN O=C([O-])c1[nH+]c(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1/C=C/c1ccccc1 ZINC000146552383 562838689 /nfs/dbraw/zinc/83/86/89/562838689.db2.gz QHVWPVAAUXGCDC-BUHFOSPRSA-N 0 2 532.625 6.375 1 0 KKAFLN C[NH+](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2cnc(-c3cccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)[NH+](C)C)c3)o2)c1)c1ccccc1 ZINC000150599291 562846957 /nfs/dbraw/zinc/84/69/57/562846957.db2.gz NIHVJPXYXYTEFV-HTNZGVODSA-N 0 2 767.931 6.473 1 0 KKAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1F)c(=O)n(C[C@@H](OC(C)=O)c1ccc(OC)cc1)c2=O ZINC000167016225 562850610 /nfs/dbraw/zinc/85/06/10/562850610.db2.gz COYUOHHAJJKUMT-GDLZYMKVSA-N 0 2 656.692 5.298 1 0 KKAFLN Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1 ZINC000169302647 562853120 /nfs/dbraw/zinc/85/31/20/562853120.db2.gz XWJDOUMQQBXBHA-UHFFFAOYSA-N 0 2 526.643 6.234 1 0 KKAFLN O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000169303926 562853243 /nfs/dbraw/zinc/85/32/43/562853243.db2.gz OPAHQTWJPPBGRE-UHFFFAOYSA-N 0 2 512.616 5.925 1 0 KKAFLN CC(C)(C)n1nnnc1[C@@H](c1ccco1)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000169308602 562854165 /nfs/dbraw/zinc/85/41/65/562854165.db2.gz DMCKYPGHYCPKAY-HHHXNRCGSA-N 0 2 653.637 5.152 1 0 KKAFLN CC1=C(C[N@H+]2CCC[C@H]2COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)[C@@H]2C(C)=C(OCc3ccccc3)C(C)=C(C)[C@@H]2O1 ZINC000169313800 562855651 /nfs/dbraw/zinc/85/56/51/562855651.db2.gz WVDCGUJDPGZFDC-UDRKEFQJSA-N 0 2 600.781 6.554 1 0 KKAFLN COc1cc(-c2c(F)cccc2F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225103796 562880734 /nfs/dbraw/zinc/88/07/34/562880734.db2.gz KIFAYLIPHQRPFM-UHFFFAOYSA-N 0 2 504.518 5.446 1 0 KKAFLN O=S(=O)(Nc1ncc(F)s1)c1ccc2c(cccc2-c2ccc(C(F)(F)F)cc2-n2ccnc2)c1 ZINC000225118092 562880751 /nfs/dbraw/zinc/88/07/51/562880751.db2.gz GMERQYNMQXFQDH-UHFFFAOYSA-N 0 2 518.517 6.108 1 0 KKAFLN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(-[n+]5ccccc5)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 ZINC000299841366 562888860 /nfs/dbraw/zinc/88/88/60/562888860.db2.gz ZLHIFQOJNDSGIX-WUJLNSSWSA-O 0 2 775.872 5.031 1 0 KKAFLN C[C@]1(OC(=O)O)CO[C@@]2(C[C@@H]([C@@H]3CC[C@]45C[C@]34C=C[C@H]3[C@@]5(C)C(=O)C[C@H]4[C@@]5(C)CO[C@H](c6ccccc6)CC5=CC[C@]34C)C(=O)O2)C1 ZINC000299855470 562891650 /nfs/dbraw/zinc/89/16/50/562891650.db2.gz FGPLCBKMJPRSOY-DBKNPJPYSA-N 0 2 642.789 7.192 1 0 KKAFLN C=Cc1ccc(C(=O)c2cc(Cl)c(Cl)n2-c2c(Cl)c(Cl)[nH]c2C(=O)c2ccc(C=C)cc2O)c(O)c1 ZINC000299857436 562892220 /nfs/dbraw/zinc/89/22/20/562892220.db2.gz CWBYMRHKCADONI-UHFFFAOYSA-N 0 2 562.236 7.578 1 0 KKAFLN CCc1ccc(C(=O)c2cc(Cl)c(Cl)n2-c2c(Cl)c(Cl)[nH]c2C(=O)c2ccc(CC)cc2O)c(O)c1 ZINC000299857808 562892311 /nfs/dbraw/zinc/89/23/11/562892311.db2.gz DADHOHVGJRSHLF-UHFFFAOYSA-N 0 2 566.268 7.417 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc(=O)c-5c(O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000653701034 562907399 /nfs/dbraw/zinc/90/73/99/562907399.db2.gz GQPSVVAMVNMEAC-JTSJOTPCSA-N 0 2 570.550 5.038 1 0 KKAFLN CCCCOc1cc(=O)c2c(O)c(OCCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653701038 562907443 /nfs/dbraw/zinc/90/74/43/562907443.db2.gz GSMSNEOZIULMAW-QCENPCRXSA-N 0 2 592.641 6.111 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCCc3cc(OC)ccc3OC)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000653758649 562911174 /nfs/dbraw/zinc/91/11/74/562911174.db2.gz NEGZWRVHBRHTCW-UHFFFAOYSA-N 0 2 721.880 7.408 1 0 KKAFLN CCCCNC(=O)c1cc2c([nH+]c(CCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)[N-]c3onc(C)c3C)cc2)c(C)c1 ZINC000653778049 562911992 /nfs/dbraw/zinc/91/19/92/562911992.db2.gz DRGUVRDBFPDYLQ-UHFFFAOYSA-N 0 2 613.784 6.948 1 0 KKAFLN CCCCc1[nH+]c2c(cc(-c3ccccn3)cc2C)n1Cc1ccc2c(ccn2-c2ccccc2C(=O)[O-])c1 ZINC000653918566 562917958 /nfs/dbraw/zinc/91/79/58/562917958.db2.gz YYSSEVDNBIQDTO-UHFFFAOYSA-N 0 2 514.629 7.440 1 0 KKAFLN COc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(SC)cn2)cc1 ZINC000001542087 561677089 /nfs/dbraw/zinc/67/70/89/561677089.db2.gz MKLATGLZQJYGTE-UHFFFAOYSA-N 0 2 581.720 5.220 1 0 KKAFLN COc1c(CC=C(C)C)c(O)c([C@H](CC(C)C)c2c3c(c(O)c(C(C)=O)c2O)C[C@H](C(C)(C)O)O3)c(O)c1C(C)=O ZINC000001660716 561679072 /nfs/dbraw/zinc/67/90/72/561679072.db2.gz OUNVYFMBWBYCMV-PZJWPPBQSA-N 0 2 570.679 5.684 1 0 KKAFLN COc1ccc([C@@H](c2c(O)cc3oc(-c4ccccc4)cc(O)c-3c2=O)c2ccc(C(C)C)cc(=O)c2O)cc1 ZINC000005812752 561698540 /nfs/dbraw/zinc/69/85/40/561698540.db2.gz NITWTRKENZMDSS-GDLZYMKVSA-N 0 2 536.580 6.249 1 0 KKAFLN O=C1/C(=C\c2cccc(Oc3ccccc3)c2)S(=O)(=O)[C@H](c2ccccc2)N1c1cccc(Cl)c1 ZINC000005939607 561700347 /nfs/dbraw/zinc/70/03/47/561700347.db2.gz ZJQDOCYIHFPWRR-RYOBIWAXSA-N 0 2 501.991 6.634 1 0 KKAFLN COc1ccc(NC(C)=O)cc1N1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S[C@H]1c1ccccc1 ZINC000005925185 561700366 /nfs/dbraw/zinc/70/03/66/561700366.db2.gz NSYCIYJIRBAFIA-FOOGSPQISA-N 0 2 520.607 5.499 1 0 KKAFLN CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1 ZINC000012358488 561710550 /nfs/dbraw/zinc/71/05/50/561710550.db2.gz AHEXZGKRUXYNQR-HKBQPEDESA-N 0 2 553.680 7.970 1 0 KKAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccc(C)cc2)c2ccc(C)cc2)C3)cc1C ZINC000013446791 561713222 /nfs/dbraw/zinc/71/32/22/561713222.db2.gz LARDBSCSCMLQKF-NDEPHWFRSA-N 0 2 523.633 5.035 1 0 KKAFLN CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1 ZINC000013537365 561717995 /nfs/dbraw/zinc/71/79/95/561717995.db2.gz QZUYYCLWMJYSQX-LJAQVGFWSA-N 0 2 533.690 7.502 1 0 KKAFLN CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761691 561727908 /nfs/dbraw/zinc/72/79/08/561727908.db2.gz YXDSUTZGWOOLTI-NRFANRHFSA-N 0 2 502.032 6.001 1 0 KKAFLN CCCc1cc(-c2noc3ccccc32)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1 ZINC000013553666 561718467 /nfs/dbraw/zinc/71/84/67/561718467.db2.gz JLAXJZRUAXLLMT-AREMUKBSSA-N 0 2 502.592 6.319 1 0 KKAFLN C/C(=C\C[C@@H]1OC(=O)NC1=O)c1cccc(OCc2nc(-c3ccc(OCC(F)(F)F)cc3)oc2C)c1 ZINC000013558120 561719036 /nfs/dbraw/zinc/71/90/36/561719036.db2.gz ZURNZMQTIXFALO-DUVHBICTSA-N 0 2 516.472 5.599 1 0 KKAFLN C/C(=C\C[C@H]1OC(=O)NC1=O)c1cccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)c1 ZINC000013558116 561719053 /nfs/dbraw/zinc/71/90/53/561719053.db2.gz RTYQRACVLWMXIE-JUOOZJFWSA-N 0 2 502.445 5.556 1 0 KKAFLN CCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 ZINC000013558155 561719190 /nfs/dbraw/zinc/71/91/90/561719190.db2.gz RAXPLTCLNHPPLI-SFQUDFHCSA-N 0 2 515.488 5.575 1 0 KKAFLN CCCc1[nH+]c2c(cc(-c3cn4ccccc4n3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013732078 561725322 /nfs/dbraw/zinc/72/53/22/561725322.db2.gz YSQMPUWHJFCBQH-UHFFFAOYSA-N 0 2 500.602 7.025 1 0 KKAFLN CC[C@H](Cc1ccccc1)c1cc(O)c([C@H](c2cccc(NS(=O)(=O)c3cccc4cccnc43)c2)C2CC2)c(=O)o1 ZINC000014943358 561741419 /nfs/dbraw/zinc/74/14/19/561741419.db2.gz UDNCOTKJZZVWPV-IPBJYNAHSA-N 0 2 580.706 6.973 1 0 KKAFLN CCCCc1[nH+]c(-c2ccccc2Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013833909 561733905 /nfs/dbraw/zinc/73/39/05/561733905.db2.gz QPMQVADGYRHDLZ-UHFFFAOYSA-N 0 2 513.001 6.140 1 0 KKAFLN Oc1c(Br)c(Br)cc(Br)c1Oc1ccccc1Br ZINC000014676779 561739862 /nfs/dbraw/zinc/73/98/62/561739862.db2.gz CJOHBKHJSQZRRU-UHFFFAOYSA-N 0 2 501.794 6.235 1 0 KKAFLN COc1ccc(/C(=C\Cn2oc(=O)[nH]c2=O)c2cccc(OCc3nc(-c4ccc(C(F)(F)F)cc4)oc3C)c2)cc1 ZINC000025969468 561763255 /nfs/dbraw/zinc/76/32/55/561763255.db2.gz BDUNYCFXYNJLPD-AFUMVMLFSA-N 0 2 579.531 5.831 1 0 KKAFLN CCCc1[nH+]c(CN(Cc2ccccc2)C(=O)OC(C)(C)C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026293417 561781049 /nfs/dbraw/zinc/78/10/49/561781049.db2.gz ANBSWLUPEDDHGK-UHFFFAOYSA-N 0 2 607.715 6.367 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOC(=O)Nc1cccnc1 ZINC000026295375 561781266 /nfs/dbraw/zinc/78/12/66/561781266.db2.gz GINOPQFPTRYBHX-UHFFFAOYSA-N 0 2 607.689 5.707 1 0 KKAFLN CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@@H](CCNS(=O)(=O)C(F)(F)F)c2ccccc2)cc1 ZINC000026277168 561778470 /nfs/dbraw/zinc/77/84/70/561778470.db2.gz LIRICMTYICVTAJ-QHCPKHFHSA-N 0 2 530.616 5.620 1 0 KKAFLN CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1COC(C)(C)O[C@H]1c1ccccc1 ZINC000026580320 561805738 /nfs/dbraw/zinc/80/57/38/561805738.db2.gz PJFOFCXGUIDZLW-IGNXLULLSA-N 0 2 610.799 7.547 1 0 KKAFLN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1cccc(O)c1 ZINC000100546981 554414341 /nfs/dbraw/zinc/41/43/41/554414341.db2.gz XRRUMWXHOCJKPC-NSOVKSMOSA-N 0 2 508.622 5.787 3 0 KKAFLN CCOC(=O)C1=C(COCCn2c(C)nc3ccccc32)NC(C)=C(C(=O)NC(C)(C)C)[C@@H]1c1ccccc1Cl ZINC000026828265 561822405 /nfs/dbraw/zinc/82/24/05/561822405.db2.gz CWWHGYKGRHDFBA-MCKMWFOCSA-N 0 2 565.114 6.248 1 0 KKAFLN Cc1cc2[nH+]cn(C/C=C3\c4ccccc4COc4ccc(C(=O)Nc5ccccc5C(=O)[O-])cc43)c2cc1C ZINC000027085383 561836169 /nfs/dbraw/zinc/83/61/69/561836169.db2.gz GZBIHGJLMRJKHN-DHRITJCHSA-N 0 2 529.596 6.628 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(C[N@H+](Cc2cncs2)Cc2cc(F)cc(F)c2)cc1-c1ccccc1C)C(=O)[O-] ZINC000027193920 561843994 /nfs/dbraw/zinc/84/39/94/561843994.db2.gz XXGZWLUSRWYRDD-LJAQVGFWSA-N 0 2 595.737 6.535 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(C[N@@H+](Cc2cncs2)Cc2cc(F)cc(F)c2)cc1-c1ccccc1C)C(=O)[O-] ZINC000027193920 561843995 /nfs/dbraw/zinc/84/39/95/561843995.db2.gz XXGZWLUSRWYRDD-LJAQVGFWSA-N 0 2 595.737 6.535 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc(Cl)cc2)cc1-c1ccccc1)C(=O)[O-] ZINC000027518146 561862008 /nfs/dbraw/zinc/86/20/08/561862008.db2.gz AHXODNFOWLXBSZ-MHZLTWQESA-N 0 2 549.096 5.800 1 0 KKAFLN O=C([O-])CCCCN1CC[NH+]([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 ZINC000027518216 561862037 /nfs/dbraw/zinc/86/20/37/561862037.db2.gz SVVJEDRBKOBRPP-QHCPKHFHSA-N 0 2 532.525 5.855 1 0 KKAFLN CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c([NH3+])cc(C)c(O)c1C(=O)[O-])[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C ZINC000027551904 561868145 /nfs/dbraw/zinc/86/81/45/561868145.db2.gz JGHHRYSJSDJMTD-DQBJLQAUSA-N 0 2 605.813 5.424 1 0 KKAFLN CSCC[C@H](NC(=O)c1ccc(/C=C/c2c[nH+]ccc2OCc2cc(F)cc(F)c2)cc1-c1ccccc1C)C(=O)[O-] ZINC000027845485 561885559 /nfs/dbraw/zinc/88/55/59/561885559.db2.gz JDDIKIAGECJRRO-HOEAJSDGSA-N 0 2 588.676 7.021 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(NCCCO)nc1OCCOc1ncc(Br)cn1 ZINC000027983852 561891960 /nfs/dbraw/zinc/89/19/60/561891960.db2.gz XMUSWHWKWKWBOC-UHFFFAOYSA-N 0 2 703.616 5.180 1 0 KKAFLN COc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(SC)cn2)cc1OC ZINC000028110671 561903038 /nfs/dbraw/zinc/90/30/38/561903038.db2.gz HLTLKXRFUHPDRK-UHFFFAOYSA-N 0 2 611.746 5.229 1 0 KKAFLN CC(C)c1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCC(C(=O)[O-])CC3)c2)cc1C(F)(F)F ZINC000028349139 561915302 /nfs/dbraw/zinc/91/53/02/561915302.db2.gz BHEGQCULFWMOJE-UHFFFAOYSA-N 0 2 500.586 7.343 1 0 KKAFLN O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3[nH]cc(CCCCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028977858 561987421 /nfs/dbraw/zinc/98/74/21/561987421.db2.gz ZHOJVBCBTIUSRX-IZLXSDGUSA-N 0 2 660.740 5.987 1 0 KKAFLN O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(F)c3)c3[nH]cc(CCCCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028978091 561987537 /nfs/dbraw/zinc/98/75/37/561987537.db2.gz CKXJADBCEBWSHG-IZLXSDGUSA-N 0 2 610.733 5.108 1 0 KKAFLN COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)cc1 ZINC000029123590 561996860 /nfs/dbraw/zinc/99/68/60/561996860.db2.gz HUJVRWRNGLDSRP-QHCPKHFHSA-N 0 2 547.627 5.465 1 0 KKAFLN C[C@H]1COc2c(N3CC[NH+]([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000029128326 562000851 /nfs/dbraw/zinc/00/08/51/562000851.db2.gz MVYUVXAGLVQPKP-BVZFJXPGSA-N 0 2 548.014 5.357 1 0 KKAFLN C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F ZINC000029129212 562001841 /nfs/dbraw/zinc/00/18/41/562001841.db2.gz WBAVCSKSECVPEQ-SNVBAGLBSA-N 0 2 543.291 5.832 1 0 KKAFLN CCCc1cc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1 ZINC000029482411 562027671 /nfs/dbraw/zinc/02/76/71/562027671.db2.gz VXPMRWMAUGDZCC-AREMUKBSSA-N 0 2 570.689 5.675 1 0 KKAFLN Cc1c2c(c(C)c(OCc3ccccc3)c1C)[C@H](COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000029553986 562031739 /nfs/dbraw/zinc/03/17/39/562031739.db2.gz SVIJTQZVPOULGV-LOSJGSFVSA-N 0 2 531.674 6.419 1 0 KKAFLN O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(I)cc(I)c1O ZINC000029561853 562033503 /nfs/dbraw/zinc/03/35/03/562033503.db2.gz JWRGFJBEICZYSM-UHFFFAOYSA-N 0 2 533.918 5.161 1 0 KKAFLN CC1=NN(c2cccc(Cl)c2)[C@@]2(SCC(=O)N2c2nc3ccccc3s2)/C1=C\c1ccccc1 ZINC000031905611 562036734 /nfs/dbraw/zinc/03/67/34/562036734.db2.gz TUUCZONXHNBMPP-WYJNOOAUSA-N 0 2 503.052 6.663 1 0 KKAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5F)co4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802389 562041891 /nfs/dbraw/zinc/04/18/91/562041891.db2.gz WKFZJKDVVULWLA-UHFFFAOYSA-N 0 2 545.523 5.691 1 0 KKAFLN O=c1nc(-c2ccc(OC[C@@H](COCCCCc3ccccc3)OCCCCc3ccccc3)cc2)[nH]o1 ZINC000035325194 562045219 /nfs/dbraw/zinc/04/52/19/562045219.db2.gz MUZUONAGBCKECO-GDLZYMKVSA-N 0 2 516.638 6.269 1 0 KKAFLN O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c2nccn2c2ccccc2c1-c1ccccc1 ZINC000040380787 562073582 /nfs/dbraw/zinc/07/35/82/562073582.db2.gz UCQGCHZSIZSCCN-UHFFFAOYSA-N 0 2 513.441 7.122 1 0 KKAFLN COc1c(O)c([C@H](CCC(C)C)Cc2cccc3c4cc[nH]c4ccc23)c2oc(-c3ccc(O)cc3)cc(O)c-2c1=O ZINC000103533290 560050934 /nfs/dbraw/zinc/05/09/34/560050934.db2.gz JPIGLZUJUDIGKT-JOCHJYFZSA-N 0 2 562.642 7.768 1 0 biogenic,in-vitro KKAFLN COc1c(O)c2c(O)cc(-c3ccc(O)cc3)oc-2c([C@H](CCC(C)C)Cc2cccc3c4cc[nH]c4ccc23)c1=O ZINC000103533290 560050935 /nfs/dbraw/zinc/05/09/35/560050935.db2.gz JPIGLZUJUDIGKT-JOCHJYFZSA-N 0 2 562.642 7.768 1 0 biogenic,in-vitro KKAFLN O=c1cc(O)cc2oc(-c3ccc(OCCOc4ccc(-c5cc(O)c6c(=O)cc(O)cc-6o5)cc4)cc3)cc(O)c1-2 ZINC000043543874 562649513 /nfs/dbraw/zinc/64/95/13/562649513.db2.gz BWPXDDQRVXTWAJ-UHFFFAOYSA-N 0 2 566.518 5.514 1 0 KKAFLN CCCCc1[nH+]c2cc(NC(=O)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000045496226 562662680 /nfs/dbraw/zinc/66/26/80/562662680.db2.gz NIXJFHKXSBEZJQ-UHFFFAOYSA-N 0 2 503.602 7.045 1 0 KKAFLN COc1ccc(C(=O)OC[C@@H]2Oc3ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3O[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000049694775 562669738 /nfs/dbraw/zinc/66/97/38/562669738.db2.gz FDXPVIPIJRMEIA-JTSJOTPCSA-N 0 2 614.559 5.038 1 0 KKAFLN CCCc1[nH+]c2c(cc(-c3nc4ccccc4n3C)cc2C)n1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)[O-])cc1 ZINC000049695354 562670470 /nfs/dbraw/zinc/67/04/70/562670470.db2.gz SPTWGXGKKOOKGJ-QNGWXLTQSA-N 0 2 602.735 7.395 1 0 KKAFLN COc1cccc(C2(C(=O)[N-]S(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3[nH+]cccc3OC)CC2)c1 ZINC000049802796 562685917 /nfs/dbraw/zinc/68/59/17/562685917.db2.gz DVKGJUIPWZMAJN-UHFFFAOYSA-N 0 2 581.735 5.324 1 0 KKAFLN O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(I)cc(I)c1O ZINC000049872251 562689890 /nfs/dbraw/zinc/68/98/90/562689890.db2.gz GAYGTBYXOPCGGL-UHFFFAOYSA-N 0 2 557.125 5.646 1 0 KKAFLN O=C1CN(Cc2cncn2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCN1c1cccc(Cl)c1 ZINC000052957138 562696020 /nfs/dbraw/zinc/69/60/20/562696020.db2.gz DISVQWQQQWMFSB-UHFFFAOYSA-N 0 2 524.974 6.119 1 0 KKAFLN O=C1Nc2cc3c(cc2[C@@H](c2ccccc2)N1)c(=O)n(-c1ccc(Cl)cc1)c(-c1ccccc1)c3-c1ccccc1 ZINC000052961774 562696035 /nfs/dbraw/zinc/69/60/35/562696035.db2.gz FGKHVLAIDPLUKN-JGCGQSQUSA-N 0 2 554.049 8.203 1 0 KKAFLN COc1cc(C)cc2c1C(=O)c1c(O)cc(O)c(Cl)c1[C@H]2[C@H]1c2cc(C)cc(OC)c2C(=O)c2c(O)cc(O)c(Cl)c21 ZINC000066102002 562711412 /nfs/dbraw/zinc/71/14/12/562711412.db2.gz QAZZAQNQJFRMEL-DNQXCXABSA-N 0 2 607.442 6.503 1 0 KKAFLN O=C([O-])c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(N3CC[NH+](Cc4ccccc4)CC3)c(F)cc2c1=O ZINC000071329964 562719012 /nfs/dbraw/zinc/71/90/12/562719012.db2.gz YHJIIDKKBUACCK-UHFFFAOYSA-N 0 2 557.519 5.367 1 0 KKAFLN O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(N3CCN(c4ccccc4)CC3)c(F)cc2c1=O ZINC000071330659 562719163 /nfs/dbraw/zinc/71/91/63/562719163.db2.gz RWBRRRBEZZFNJC-UHFFFAOYSA-N 0 2 543.492 5.372 1 0 KKAFLN Cc1cc(-c2c(C3CCCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(/C=C/C(=O)[O-])cc4)cc3n2C)c[nH+]c1N ZINC000071333997 562719543 /nfs/dbraw/zinc/71/95/43/562719543.db2.gz YNAFGXBDGODICX-SFQUDFHCSA-N 0 2 593.728 6.424 1 0 KKAFLN COc1ccc(CN[C@@H](CCc2ccccc2)c2nc(Cc3ccccc3)c(N3CCCCC3)o2)cc1OC ZINC000072101124 562720273 /nfs/dbraw/zinc/72/02/73/562720273.db2.gz NOLABLPNMSQXME-NDEPHWFRSA-N 0 2 525.693 6.737 1 0 KKAFLN CCOc1cc(C(=O)N2CCC(C[C@@H]3CC(c4cccc(Br)c4)=NO3)(C(=O)NCC3CCCCC3)CC2)cc(OCC)c1OCC ZINC000072147688 562729836 /nfs/dbraw/zinc/72/98/36/562729836.db2.gz FYWTWEYVNNYEQY-LJAQVGFWSA-N 0 2 698.699 7.147 3 0 KKAFLN COc1cc(C(=O)[O-])cc(NC(=O)c2nc3c(s2)C[N@@H+](C(C)C)CC3)c1CCC(=O)Nc1ccc(Cl)cc1 ZINC000073156056 562733798 /nfs/dbraw/zinc/73/37/98/562733798.db2.gz JAMWLUUMKDBCCE-UHFFFAOYSA-N 0 2 557.072 5.093 1 0 KKAFLN COc1cc(C(=O)[O-])cc(NC(=O)c2nc3c(s2)C[N@H+](C(C)C)CC3)c1CCC(=O)Nc1ccc(Cl)cc1 ZINC000073156056 562733799 /nfs/dbraw/zinc/73/37/99/562733799.db2.gz JAMWLUUMKDBCCE-UHFFFAOYSA-N 0 2 557.072 5.093 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3cccc(C)c3)ccc2c1 ZINC000073296082 562737692 /nfs/dbraw/zinc/73/76/92/562737692.db2.gz VLYBXNSIDCOCLK-YTTGMZPUSA-N 0 2 583.710 6.999 1 0 KKAFLN COc1ccc([C@@H](CC(=O)CCc2ccc3cc(OC)ccc3c2)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 ZINC000073312481 562737891 /nfs/dbraw/zinc/73/78/91/562737891.db2.gz XYBCKNBIEMHAKW-JGCGQSQUSA-N 0 2 599.709 6.699 1 0 KKAFLN COc1ccc(-c2cc(O)c3c(=O)cc(OC)c(-c4c(OC)cc(=O)c5c(O)cc(-c6ccc(OC)cc6)oc4-5)c-3o2)cc1 ZINC000085837462 562753398 /nfs/dbraw/zinc/75/33/98/562753398.db2.gz KQVQZFVRSOIPIV-UHFFFAOYSA-N 0 2 594.572 6.346 1 0 KKAFLN COc1cc(C(=O)N2CC[C@@](CC[NH+]3CCC(C(=O)c4nc5ccccc5n4CC[NH+]4CCOCC4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC ZINC000095545731 562758217 /nfs/dbraw/zinc/75/82/17/562758217.db2.gz ORBDOXUKPRMJQT-VQJSHJPSSA-N 0 2 778.778 6.470 1 0 KKAFLN CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000095552092 562760590 /nfs/dbraw/zinc/76/05/90/562760590.db2.gz CNDRFBYUKZJJLP-VJGNERBWSA-N 0 2 601.681 6.120 1 0 KKAFLN CC(C)c1ccc(OP(=O)(Oc2ccc(C(C)C)cc2)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc1 ZINC000095552154 562760592 /nfs/dbraw/zinc/76/05/92/562760592.db2.gz HGOBOHSJGTWELI-VDCPHJTRSA-N 0 2 685.843 8.223 1 0 KKAFLN O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3c[nH]c4ccccc34)cc2)cc1)[C@@H]1CCCN1C(=O)c1c[nH]c2ccccc12 ZINC000095560482 562763077 /nfs/dbraw/zinc/76/30/77/562763077.db2.gz VWLWCCWBNMDNPF-RLRMOUQWSA-N 0 2 690.804 7.306 1 0 KKAFLN COCCn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl ZINC000095583711 562773032 /nfs/dbraw/zinc/77/30/32/562773032.db2.gz UWDMVQDSZAOPGA-UHFFFAOYSA-N 0 2 544.417 5.087 1 0 KKAFLN Cc1cccc(C)c1NC(=O)[C@@H](c1ccc(C(F)(F)F)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21 ZINC000095568796 562766887 /nfs/dbraw/zinc/76/68/87/562766887.db2.gz FELLIWPCCGBPGA-AREMUKBSSA-N 0 2 517.507 6.520 3 0 KKAFLN COc1ccc(NC(=O)[C@@H](c2ccc(C(F)(F)F)cc2)n2c(=O)c(-c3cc4ccccc4[nH]3)nc3ccccc32)cc1 ZINC000095568763 562766896 /nfs/dbraw/zinc/76/68/96/562766896.db2.gz CVOYCONBVGRHSV-GDLZYMKVSA-N 0 2 568.555 6.800 3 0 KKAFLN Cc1ccc([C@@H]2CC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](c4cccc5ccccc54)C[C@@H]3N2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000095570696 562768421 /nfs/dbraw/zinc/76/84/21/562768421.db2.gz SQCURWGBSCJMHJ-HQPLKVBUSA-N 0 2 699.294 7.636 3 0 KKAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2cc(C(F)(F)F)nn2-c2cc(F)ccc2F)c(F)c1 ZINC000095584909 562773396 /nfs/dbraw/zinc/77/33/96/562773396.db2.gz FWKLYNJEQGUMHQ-UHFFFAOYSA-N 0 2 520.436 5.358 1 0 KKAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2ccnn2CC(F)(F)F)c(F)c1 ZINC000095585560 562773639 /nfs/dbraw/zinc/77/36/39/562773639.db2.gz SMMWHJNZTCQIMA-UHFFFAOYSA-N 0 2 516.473 5.440 1 0 KKAFLN O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2cc(OC(F)(F)F)ccc2-c2ccnnc2)cc1F ZINC000095581236 562772081 /nfs/dbraw/zinc/77/20/81/562772081.db2.gz LJVGPJFWWFDHNY-UHFFFAOYSA-N 0 2 547.899 5.279 1 0 KKAFLN O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2cn[nH]c2)cc1F ZINC000095582031 562772380 /nfs/dbraw/zinc/77/23/80/562772380.db2.gz GPFRENFANBEZGZ-UHFFFAOYSA-N 0 2 519.889 5.333 1 0 KKAFLN CC(C)(C)n1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)cc1 ZINC000095582306 562772524 /nfs/dbraw/zinc/77/25/24/562772524.db2.gz DPMZFYDZFBBZHQ-UHFFFAOYSA-N 0 2 540.564 6.513 1 0 KKAFLN O=S(=O)(Nc1nncs1)c1ccc(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)c(Cl)c1 ZINC000095583134 562772823 /nfs/dbraw/zinc/77/28/23/562772823.db2.gz JRTIDHGWMGJBKF-UHFFFAOYSA-N 0 2 529.909 5.140 1 0 KKAFLN O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2cc(OC(F)(F)F)c(F)cc2-c2ccnnc2)cc1F ZINC000095584438 562773235 /nfs/dbraw/zinc/77/32/35/562773235.db2.gz WVHQAKOTTVZPGT-UHFFFAOYSA-N 0 2 565.889 5.418 1 0 KKAFLN Cn1nccc1-c1cc(Br)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F ZINC000095585021 562773427 /nfs/dbraw/zinc/77/34/27/562773427.db2.gz OAVQDENKXCDPML-UHFFFAOYSA-N 0 2 509.382 5.038 1 0 KKAFLN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)c1cn(C(=S)Nc2c(C)cccc2C)nc14 ZINC000095591318 562775576 /nfs/dbraw/zinc/77/55/76/562775576.db2.gz HQZFLJGJPLQVNT-UCHHWMKUSA-N 0 2 533.782 7.224 1 0 KKAFLN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O ZINC000095600945 562779391 /nfs/dbraw/zinc/77/93/91/562779391.db2.gz MAFQTNOLKRXSIQ-GBXOJDCZSA-N 0 2 740.867 6.527 1 0 KKAFLN COC(=O)c1cccc(NC(=O)N(CCCN2CCN(C(=O)OC)CC2)CCC(c2ccccc2)c2ccccc2)c1 ZINC000095603842 562780698 /nfs/dbraw/zinc/78/06/98/562780698.db2.gz KPVKTAUYOXYXGZ-UHFFFAOYSA-N 0 2 572.706 5.303 1 0 KKAFLN COc1ccc(CC[C@@H](OC(=O)[C@H]2CCCCN2S(=O)(=O)c2cc(Cl)c([O-])c(Cl)c2)c2cccc(OCC[NH+]3CCOCC3)c2)cc1OC ZINC000095604724 562781187 /nfs/dbraw/zinc/78/11/87/562781187.db2.gz TVGYPBVOGSTTOF-FIRIVFDPSA-N 0 2 737.699 5.888 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCCCC2)c2nc(C)nn21 ZINC000096178234 562792504 /nfs/dbraw/zinc/79/25/04/562792504.db2.gz VPYVNOPQQURTHA-UHFFFAOYSA-N 0 2 524.625 5.258 1 0 KKAFLN CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@@H]2CCOC(C)(C)C2)c2nc(C)nn21 ZINC000096178257 562792584 /nfs/dbraw/zinc/79/25/84/562792584.db2.gz MWAHGVJGCAYJQF-HSZRJFAPSA-N 0 2 568.678 5.273 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)OCC(C)(C)CO3)c2ncnn21 ZINC000096178279 562792616 /nfs/dbraw/zinc/79/26/16/562792616.db2.gz BWRLWJYESQVIOV-UHFFFAOYSA-N 0 2 610.715 5.329 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(OC[C@H](O)C(F)(F)F)CC2)c2ccnn21 ZINC000096178382 562792686 /nfs/dbraw/zinc/79/26/86/562792686.db2.gz UEAWSAMQJZBDPC-BSYJTBJZSA-N 0 2 637.659 5.885 1 0 KKAFLN CCNC(=O)[C@H](c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3ccccc3-c3ccccc3)cc2F)CC1 ZINC000096272900 562794322 /nfs/dbraw/zinc/79/43/22/562794322.db2.gz IQGFSLKBISBLNR-JGCGQSQUSA-N 0 2 550.678 7.273 1 0 KKAFLN COc1ccc(/C=C2/OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1 ZINC000096903517 562797941 /nfs/dbraw/zinc/79/79/41/562797941.db2.gz PFYWKGUTCUHXDB-NOMSGPFMSA-N 0 2 746.040 7.545 1 0 KKAFLN O=c1nc(CN2CC[NH+](Cc3ccccc3)CC2)[n-]c2cc(-c3cn(Cc4ccccc4)c4ccccc34)sc21 ZINC000096909361 562799585 /nfs/dbraw/zinc/79/95/85/562799585.db2.gz XKTSUHJUGOBSRV-UHFFFAOYSA-N 0 2 545.712 6.385 1 0 KKAFLN O=S(=O)(Nc1cnc(OC2CCN(c3ccccc3)CC2)c(Cl)c1)c1ccc(-c2ccccn2)s1 ZINC000096934782 562803946 /nfs/dbraw/zinc/80/39/46/562803946.db2.gz WNIOMJBBEGUJHJ-UHFFFAOYSA-N 0 2 527.071 5.707 1 0 KKAFLN O=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccnc3cc(C(F)(F)F)ccc32)cc1 ZINC000096934992 562803965 /nfs/dbraw/zinc/80/39/65/562803965.db2.gz OUOVLSQEDYNDON-UHFFFAOYSA-N 0 2 509.560 5.320 1 0 KKAFLN O=C([O-])c1cc(-c2ccccc2)ccc1Cn1c[nH+]cc1CNc1ccc(-c2nc3ccccc3s2)c(-c2ccccc2)c1 ZINC000096940294 562804975 /nfs/dbraw/zinc/80/49/75/562804975.db2.gz ALAFBKXRHVINDN-UHFFFAOYSA-N 0 2 592.724 8.852 1 0 KKAFLN CCCC1(CCc2ccccc2)OC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccccn3)c2)C(=O)O1 ZINC000100032255 562806215 /nfs/dbraw/zinc/80/62/15/562806215.db2.gz XBRRPGJDAAOTLK-FUFSCUOVSA-N 0 2 536.650 5.848 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@@H](Oc3ccc(O)cc3)CC2)c2ncnn21 ZINC000100638671 562807225 /nfs/dbraw/zinc/80/72/25/562807225.db2.gz NVRHBOWNVVBUBJ-YOCNBXQISA-N 0 2 618.694 5.713 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(N(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2 ZINC000100764453 562807724 /nfs/dbraw/zinc/80/77/24/562807724.db2.gz BVTSKKVADLFLSG-PMERELPUSA-N 0 2 619.761 6.131 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c1)C1CC1)CCCCCC2 ZINC000101169192 562809597 /nfs/dbraw/zinc/80/95/97/562809597.db2.gz QOQHQOWCJPWZGO-XMMPIXPASA-N 0 2 547.595 6.366 1 0 KKAFLN O=c1oc(C(CC2CC2)CC2CC2)cc(O)c1[C@@H](c1cccc(NS(=O)(=O)c2ccccc2)c1)C1CC1 ZINC000101258656 562810074 /nfs/dbraw/zinc/81/00/74/562810074.db2.gz VFFLYJLYWKMAOD-MUUNZHRXSA-N 0 2 519.663 6.372 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000101489580 562811009 /nfs/dbraw/zinc/81/10/09/562811009.db2.gz NAVUENWUQYYRDV-XMMPIXPASA-N 0 2 548.488 6.654 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)c1)C1CC1)CCCCCC2 ZINC000102226225 562812963 /nfs/dbraw/zinc/81/29/63/562812963.db2.gz NNNRJAWTWJSDSJ-DEOSSOPVSA-N 0 2 548.488 6.654 1 0 KKAFLN CCOc1ccc(NC(=S)Sc2nc(Nc3cccc(C)c3)nc(Nc3cccc(C)c3)n2)cc1 ZINC000103295138 562824483 /nfs/dbraw/zinc/82/44/83/562824483.db2.gz QIHXGLLPDFVIRI-UHFFFAOYSA-N 0 2 502.669 6.863 1 0 KKAFLN O=S(=O)([N-]c1nccnc1-c1ccc(CN(Cc2ccccc2)c2cccc[nH+]2)cc1)c1ccccc1C(F)(F)F ZINC000137238677 562831396 /nfs/dbraw/zinc/83/13/96/562831396.db2.gz RDCBRAVRIZBSMK-UHFFFAOYSA-N 0 2 575.616 6.565 1 0 KKAFLN COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)COCc3ccccc3)c2)c1 ZINC000138527678 562832000 /nfs/dbraw/zinc/83/20/00/562832000.db2.gz OCDNKOUTHDHXKA-UHFFFAOYSA-N 0 2 627.723 5.263 1 0 KKAFLN CCCc1[nH+]c2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1cccc2c1ccn2-c1ccccc1C(=O)[O-] ZINC000139483249 562832520 /nfs/dbraw/zinc/83/25/20/562832520.db2.gz PBHMJPZSCIQHIX-UHFFFAOYSA-N 0 2 553.666 7.541 1 0 KKAFLN CCCCc1[nH+]c2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1cccc2c1ccn2-c1ccccc1C(=O)[O-] ZINC000139483383 562832527 /nfs/dbraw/zinc/83/25/27/562832527.db2.gz CCMDVBAGJWVAMD-UHFFFAOYSA-N 0 2 567.693 7.931 1 0 KKAFLN CCn1c(CCCc2ccc(-c3cnc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O ZINC000147717003 562839509 /nfs/dbraw/zinc/83/95/09/562839509.db2.gz NJMGWTOEIOWPNY-UHFFFAOYSA-N 0 2 610.784 5.844 1 0 KKAFLN Cn1c(=O)c([C@@H](c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccccc2)c2ccc(C(F)(F)F)cc2)c(O)c2ccccc21 ZINC000150620617 562848867 /nfs/dbraw/zinc/84/88/67/562848867.db2.gz DPQGLIMRHIBRHL-LJAQVGFWSA-N 0 2 631.676 6.445 1 0 KKAFLN O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2cc(N3CCN([C@@H](c4ccco4)c4nnnn4C4CCCCC4)CC3)c(F)cc2c1=O ZINC000169308628 562854151 /nfs/dbraw/zinc/85/41/51/562854151.db2.gz GAIJGFGAVFBMCH-PMERELPUSA-N 0 2 679.675 5.902 1 0 KKAFLN Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc21 ZINC000206110468 562876312 /nfs/dbraw/zinc/87/63/12/562876312.db2.gz NEGWWOJFNIDTET-UHFFFAOYSA-N 0 2 515.542 5.578 1 0 KKAFLN COc1cc(-c2cc(F)cc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccnc(C)n3)ccc21 ZINC000215514551 562877438 /nfs/dbraw/zinc/87/74/38/562877438.db2.gz WUENHYGUAXJLQG-UHFFFAOYSA-N 0 2 518.545 5.755 1 0 KKAFLN O=C(c1cnc2c(S(=O)(=O)Nc3nncs3)cnn2c1Nc1cc(Cl)ccc1Cl)N1CCC(c2ccc(F)cc2)CC1 ZINC000224730818 562880530 /nfs/dbraw/zinc/88/05/30/562880530.db2.gz OSXXXLRTSIMZRN-UHFFFAOYSA-N 0 2 647.545 5.591 1 0 KKAFLN COc1cc(-c2ccc(F)c(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225088540 562880673 /nfs/dbraw/zinc/88/06/73/562880673.db2.gz DBDWEPROWRWNLV-UHFFFAOYSA-N 0 2 504.518 5.446 1 0 KKAFLN Cc1cc(O)c(C(=O)c2cc(Cl)c(Cl)n2-c2c(Cl)c(Cl)[nH]c2C(=O)c2cc(Cl)c(C)cc2O)cc1Cl ZINC000224940368 562880681 /nfs/dbraw/zinc/88/06/81/562880681.db2.gz DXQMKKKMSDQUKC-UHFFFAOYSA-N 0 2 607.104 8.216 1 0 KKAFLN COc1cc(-c2ccc(C)c(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225129773 562880795 /nfs/dbraw/zinc/88/07/95/562880795.db2.gz REKZETGHOLPIDB-UHFFFAOYSA-N 0 2 500.555 5.616 1 0 KKAFLN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc(N6CCCC6)sc5c(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 ZINC000299823658 562883013 /nfs/dbraw/zinc/88/30/13/562883013.db2.gz VDCWBKSADLPPOZ-AJMPPYJVSA-N 0 2 807.963 6.258 1 0 KKAFLN COc1ncc(-c2sc3ncnc(-c4ccncc4)c3c2C)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000473111617 562898615 /nfs/dbraw/zinc/89/86/15/562898615.db2.gz AUPUCDAMXIOSKC-UHFFFAOYSA-N 0 2 525.562 5.211 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000653701032 562907434 /nfs/dbraw/zinc/90/74/34/562907434.db2.gz GQPSVVAMVNMEAC-DLFZDVPBSA-N 0 2 570.550 5.038 1 0 KKAFLN CCCCOc1cc(=O)c2c(O)c(OCCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653701037 562907467 /nfs/dbraw/zinc/90/74/67/562907467.db2.gz GSMSNEOZIULMAW-MVSFAKPFSA-N 0 2 592.641 6.111 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)N[C@H](CO)c3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000653765589 562911606 /nfs/dbraw/zinc/91/16/06/562911606.db2.gz GOEQGNQJUPULCM-GDLZYMKVSA-N 0 2 547.655 6.174 1 0 KKAFLN CCCCCOc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O2 ZINC000653887473 562917023 /nfs/dbraw/zinc/91/70/23/562917023.db2.gz AWIJZJKQVBMQJN-NAKRPHOHSA-N 0 2 550.560 5.028 1 0 KKAFLN C/C=C(/C)C(=O)O[C@@H]1c2cc3c(c(O)c2-c2c(O)c(OC)c(OC)cc2[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@@H]1C)OCO3 ZINC000095914562 291884590 /nfs/dbraw/zinc/88/45/90/291884590.db2.gz BAMNGVHFHRSHFX-BNBYLXLESA-N 0 2 584.618 5.012 1 0 biogenic,in-vitro KKAFLN O=c1c(O)c(-c2ccc(O)c(Cc3ccccc3)c2)oc2cc(O)cc(OCCC3(O)CCCCC3)c12 ZINC000085569460 291994285 /nfs/dbraw/zinc/99/42/85/291994285.db2.gz XOPGAMYMFNGIBU-UHFFFAOYSA-N 0 2 502.563 5.632 1 0 biogenic,in-vitro KKAFLN c1cc(-c2ccc(-c3ccc(-c4cccc5nsnc54)[nH]3)c3nsnc32)[nH]c1-c1cccc2nsnc21 ZINC000005924981 561700360 /nfs/dbraw/zinc/70/03/60/561700360.db2.gz XFIPMJNWOGPOOS-UHFFFAOYSA-N 0 2 534.655 7.025 1 0 KKAFLN O=C1/C(=C\c2cccc(Oc3ccccc3)c2)S[C@@H](c2ccccc2)N1c1cc(Cl)ccc1Cl ZINC000005939579 561700370 /nfs/dbraw/zinc/70/03/70/561700370.db2.gz MYOYYSQXFBLIPQ-RGFRMHDHSA-N 0 2 504.438 8.605 1 0 KKAFLN CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1OC ZINC000012358272 561710366 /nfs/dbraw/zinc/71/03/66/561710366.db2.gz BVMOBZXSLKAEMB-AREMUKBSSA-N 0 2 507.608 6.312 1 0 KKAFLN CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1Cl ZINC000012358267 561710369 /nfs/dbraw/zinc/71/03/69/561710369.db2.gz JGKOULRFFRAIPG-VWLOTQADSA-N 0 2 512.027 6.957 1 0 KKAFLN CC[C@H](Cc1ccccc1)c1cc(O)c([C@@H](c2cccc(NS(=O)(=O)c3cccnc3)c2)C2CC2)c(=O)o1 ZINC000014943357 561741465 /nfs/dbraw/zinc/74/14/65/561741465.db2.gz AQMCGYBGJJWMDS-LYZGTLIUSA-N 0 2 530.646 5.819 1 0 KKAFLN CCCc1nc2c(cc(-c3nc4ccccc4n3C)cc2C)n1CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)OC ZINC000014191869 561737562 /nfs/dbraw/zinc/73/75/62/561737562.db2.gz UGCQXMLNDCDBGG-HHHXNRCGSA-N 0 2 611.724 5.611 1 0 KKAFLN CCCc1nc2c(cc(-c3ccccc3)cc2C)n1CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1C(=O)OC ZINC000014191871 561737591 /nfs/dbraw/zinc/73/75/91/561737591.db2.gz MARBDPRGPCDNDA-SANMLTNESA-N 0 2 557.672 5.724 1 0 KKAFLN CCCc1c(O)c(C(C)=O)cc(C(C)=O)c1NC(=O)c1sc(C)cc1S(=O)(=O)Nc1onc(C)c1Cl ZINC000026152170 561767795 /nfs/dbraw/zinc/76/77/95/561767795.db2.gz VYWDHFQLTPQODD-UHFFFAOYSA-N 0 2 554.046 5.123 1 0 KKAFLN CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2-c2ccccc2)c1 ZINC000025970524 561763241 /nfs/dbraw/zinc/76/32/41/561763241.db2.gz JSJNHKLVZUNIDQ-HEHNFIMWSA-N 0 2 591.586 7.323 1 0 KKAFLN CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4NC(=O)c4cc(Cl)cc(Cl)c4O)cc3)sc2c1 ZINC000026567465 561797350 /nfs/dbraw/zinc/79/73/50/561797350.db2.gz PSTRBGUZCZNQFY-UHFFFAOYSA-N 0 2 679.434 9.670 1 0 KKAFLN CCCCc1nc2ccn([C@@H](C(=O)OC(C)C)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 ZINC000026578939 561803953 /nfs/dbraw/zinc/80/39/53/561803953.db2.gz BVCSSFYDTBHIHO-WJOKGBTCSA-N 0 2 617.706 6.553 1 0 KKAFLN CCOC(=O)[C@H](CC(C)C)NC(=O)O[C@]1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1 ZINC000026828178 561822408 /nfs/dbraw/zinc/82/24/08/561822408.db2.gz AGWINCPCXUTIHM-ZSQPVGNWSA-N 0 2 691.730 5.560 1 0 KKAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ccc3ccccc3n2)c1 ZINC000026996463 561833406 /nfs/dbraw/zinc/83/34/06/561833406.db2.gz VKKQXEDQCUBPTQ-UHFFFAOYSA-N 0 2 600.697 6.382 1 0 KKAFLN CCc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(SC)cn2)cc1 ZINC000027076662 561834392 /nfs/dbraw/zinc/83/43/92/561834392.db2.gz DMGFBAJASZHOPO-UHFFFAOYSA-N 0 2 579.748 5.774 1 0 KKAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)c1 ZINC000027079245 561834741 /nfs/dbraw/zinc/83/47/41/561834741.db2.gz AGPLLYFPTUREDN-UHFFFAOYSA-N 0 2 630.521 5.386 1 0 KKAFLN O=c1[nH]c(=O)n([C@H](CCc2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c2ccccc2)o1 ZINC000027098289 561838252 /nfs/dbraw/zinc/83/82/52/561838252.db2.gz RMUYPFGDFNLDQB-JOCHJYFZSA-N 0 2 538.444 6.381 1 0 KKAFLN C[C@@H](OC[C@@H](c1ccccc1)N1CC[NH+](CCOCC(=O)[O-])CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027518542 561862404 /nfs/dbraw/zinc/86/24/04/561862404.db2.gz VONJODYKTRPIQC-JPYJTQIMSA-N 0 2 548.524 5.262 1 0 KKAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(-c3cccs3)nc2OCCOc2ncc(Br)cn2)cc1 ZINC000027983383 561891934 /nfs/dbraw/zinc/89/19/34/561891934.db2.gz GOFLEZZSYRHWQC-UHFFFAOYSA-N 0 2 680.650 7.289 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C2CC2)nc1OCCNS(=O)(=O)c1ccc(C)cc1 ZINC000028019368 561898130 /nfs/dbraw/zinc/89/81/30/561898130.db2.gz YIAMEKMEHNLSQG-UHFFFAOYSA-N 0 2 666.822 5.919 1 0 KKAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2nccc3ccccc32)c1 ZINC000028110677 561902989 /nfs/dbraw/zinc/90/29/89/561902989.db2.gz JDHSFXFMHUGRGV-UHFFFAOYSA-N 0 2 600.697 6.382 1 0 KKAFLN CC(C)(c1nc(-c2ccccc2)c(C(=O)OCC(F)(F)F)s1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl ZINC000028116030 561903777 /nfs/dbraw/zinc/90/37/77/561903777.db2.gz KOEBCWIKFPWSRI-UHFFFAOYSA-N 0 2 585.391 5.396 1 0 KKAFLN CC(C)c1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCC[C@@H](C(=O)[O-])C3)c2)cc1C(F)(F)F ZINC000028344663 561914628 /nfs/dbraw/zinc/91/46/28/561914628.db2.gz SKCJPAKVOZQNSP-HXUWFJFHSA-N 0 2 500.586 7.343 1 0 KKAFLN Cc1cc(C)nc(Nc2nc3ccc(C(=O)Nc4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)cc3s2)n1 ZINC000029126243 561998527 /nfs/dbraw/zinc/99/85/27/561998527.db2.gz SQMDAAPRGKYVOH-UHFFFAOYSA-N 0 2 576.604 7.279 1 0 KKAFLN Cc1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1CCOc1ccc(C[C@@H]2OC(=O)NC2=O)cc1 ZINC000029331395 562013898 /nfs/dbraw/zinc/01/38/98/562013898.db2.gz SIIVSOMWVRSLHN-IBGZPJMESA-N 0 2 528.405 5.487 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)c(C/C=C(\C)CCC=C(C)C)c(=O)c-5c(O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000029347942 562016630 /nfs/dbraw/zinc/01/66/30/562016630.db2.gz DOIVJLSCACGVGR-FJLYZTKFSA-N 0 2 616.663 6.400 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c5c(=O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000029347942 562016632 /nfs/dbraw/zinc/01/66/32/562016632.db2.gz DOIVJLSCACGVGR-FJLYZTKFSA-N 0 2 616.663 6.400 1 0 KKAFLN CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)N[C@@H](CCc1ccccc1)C(=O)OC(C)(C)C ZINC000029464719 562023864 /nfs/dbraw/zinc/02/38/64/562023864.db2.gz TUJGVDYJTTTXSS-STVCLKQXSA-N 0 2 574.847 5.557 1 0 KKAFLN COC(=O)Oc1ccc(CC[NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000029560849 562033078 /nfs/dbraw/zinc/03/30/78/562033078.db2.gz RHPOMFKGCSPNLF-UHFFFAOYSA-N 0 2 502.590 5.488 1 0 KKAFLN O=c1c(-c2ccccc2)c(SCCN2CCOCC2)n(-c2ccccc2)c(=S)n1-c1ccccc1 ZINC000031901414 562036718 /nfs/dbraw/zinc/03/67/18/562036718.db2.gz DXCUDBDYGIVXCN-UHFFFAOYSA-N 0 2 501.677 5.449 1 0 KKAFLN COc1cc(/C=C/Cc2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)ccc1OCc1ccccc1 ZINC000036349288 562057992 /nfs/dbraw/zinc/05/79/92/562057992.db2.gz LLYRAKUTPUBVDD-REFRTJCBSA-N 0 2 545.682 6.110 1 0 KKAFLN Cc1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)c1 ZINC000036349301 562058007 /nfs/dbraw/zinc/05/80/07/562058007.db2.gz VKSVQVYACBUCLQ-AEVILUGTSA-N 0 2 529.683 6.410 1 0 KKAFLN COC(=O)C1C(Nc2ccccc2)=C[C@H](c2ccc(OC)cc2)N(c2ccccc2)[C@H]1c1ccc(OC)cc1 ZINC000040391233 562073574 /nfs/dbraw/zinc/07/35/74/562073574.db2.gz AWOKRLVBZHMCIE-BHYZAODMSA-N 0 2 520.629 6.936 1 0 KKAFLN COc1cc2c(c(O)c1Oc1ccc(-c3cc(=O)c4c(O)c(C)c(O)cc4o3)cc1)C(=O)C[C@H](c1ccc(O)cc1)O2 ZINC000085916151 560066379 /nfs/dbraw/zinc/06/63/79/560066379.db2.gz QNXAIIZZUIKOEY-HSZRJFAPSA-N 0 2 568.534 6.098 1 0 biogenic,in-vitro KKAFLN CCCCNc1nc([N-]c2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)nc(NCCCC)[nH+]1 ZINC000043066996 562645439 /nfs/dbraw/zinc/64/54/39/562645439.db2.gz PIXMXQAMZWGTNV-UHFFFAOYSA-N 0 2 528.683 5.244 1 0 KKAFLN CC(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([NH2+]Nc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000043335304 562647910 /nfs/dbraw/zinc/64/79/10/562647910.db2.gz JWZUBZKPGHSMQK-MHOVEPROSA-N 0 2 548.856 8.794 1 0 KKAFLN CCCCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1C(F)(F)F)O2 ZINC000043524563 562649087 /nfs/dbraw/zinc/64/90/87/562649087.db2.gz GEQQWJZHQBMTGF-LXFBAYGMSA-N 0 2 565.654 6.866 1 0 KKAFLN O=c1cc(O)cc2oc(-c3ccc(OCCOCCOc4ccc(-c5cc(O)c6c(=O)cc(O)cc-6o5)cc4)cc3)cc(O)c1-2 ZINC000043543859 562649468 /nfs/dbraw/zinc/64/94/68/562649468.db2.gz NCPHSGYISUIGHP-UHFFFAOYSA-N 0 2 610.571 5.530 1 0 KKAFLN COc1ccc(C(=O)OC[C@@H]2Oc3ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3O[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000049694773 562669763 /nfs/dbraw/zinc/66/97/63/562669763.db2.gz FDXPVIPIJRMEIA-DHIFEGFHSA-N 0 2 614.559 5.038 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@H]2COC(=O)c2cccc(Cl)c2)ccc1O ZINC000049694831 562669823 /nfs/dbraw/zinc/66/98/23/562669823.db2.gz LJTPOGJBTKOYFA-FREGXXQWSA-N 0 2 618.978 5.683 1 0 KKAFLN O=C(CCc1ccc(C[NH+]2CCOCC2)cc1OCCc1ccc2ccccc2c1)[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000049780713 562682126 /nfs/dbraw/zinc/68/21/26/562682126.db2.gz KQZKVHKRCBRXPF-UHFFFAOYSA-N 0 2 594.680 5.009 1 0 KKAFLN O=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccc(Cl)cc1 ZINC000064514080 562706530 /nfs/dbraw/zinc/70/65/30/562706530.db2.gz PCBTVAPGHOYFBN-UHFFFAOYSA-N 0 2 534.085 5.144 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccccc3)ccc2c1 ZINC000073314214 562737987 /nfs/dbraw/zinc/73/79/87/562737987.db2.gz XYHVTKRWUAZCBU-HKBQPEDESA-N 0 2 569.683 6.691 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccc4c(c3)OCO4)ccc2c1 ZINC000073313000 562737993 /nfs/dbraw/zinc/73/79/93/562737993.db2.gz UEHNEMDCQGNQTG-PMERELPUSA-N 0 2 613.692 6.420 1 0 KKAFLN O=C(CCNC(=O)Cc1cc(F)cc(F)c1)Nc1ccc(-c2cn3c(n2)sc2c3CC[N@@H+](Cc3ccccc3)C2)cc1 ZINC000082154090 562740237 /nfs/dbraw/zinc/74/02/37/562740237.db2.gz GHVHONWLRHJISU-UHFFFAOYSA-N 0 2 585.680 5.587 1 0 KKAFLN O=C(NN1C(=O)/C(=C/c2ccc(Cl)cc2)N=C1c1ccccc1)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1nc2ccccc2[nH]1 ZINC000082182078 562742037 /nfs/dbraw/zinc/74/20/37/562742037.db2.gz LKJHVKWHVKZZHS-ZHZULCJRSA-N 0 2 655.756 8.472 1 0 KKAFLN CC(C)=CCc1c(O)cc2oc3c(c(O)c-2c1=O)C(CC=C(C)C)(CC=C(C)C)C(=O)[C@](O)(CC=C(C)C)C3=O ZINC000084603938 562744253 /nfs/dbraw/zinc/74/42/53/562744253.db2.gz YESGPFGMANPCDL-XIFFEERXSA-N 0 2 548.676 6.516 1 0 KKAFLN CC(C)=CCc1c(O)cc2oc3c(c(=O)c2c1O)C(CC=C(C)C)(CC=C(C)C)C(=O)[C@](O)(CC=C(C)C)C3=O ZINC000084603938 562744254 /nfs/dbraw/zinc/74/42/54/562744254.db2.gz YESGPFGMANPCDL-XIFFEERXSA-N 0 2 548.676 6.516 1 0 KKAFLN Cc1cc(OCc2cccc3[nH+]ccn32)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)[O-])c1 ZINC000084759476 562752918 /nfs/dbraw/zinc/75/29/18/562752918.db2.gz MBUJCOVRBLAAMC-RUZDIDTESA-N 0 2 534.612 6.727 1 0 KKAFLN CC(=O)N1[C@@H](C)C[NH+](CCS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)[O-])cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)C[C@@H]1C ZINC000095543458 562757259 /nfs/dbraw/zinc/75/72/59/562757259.db2.gz DQBLELUNCAAOGV-KYJUHHDHSA-N 0 2 771.380 6.655 1 0 KKAFLN Cc1ccc(C)c(COc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2N(CCCCCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@@H]23)S(C)(=O)=O)c1 ZINC000095551629 562760358 /nfs/dbraw/zinc/76/03/58/562760358.db2.gz PDEUYAGPBPFXSY-FLOVFHGHSA-N 0 2 794.009 6.032 1 0 KKAFLN O=C(NC1CCCC1)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1 ZINC000095552191 562760607 /nfs/dbraw/zinc/76/06/07/562760607.db2.gz BLGKGVMDNWKDHK-RUZDIDTESA-N 0 2 505.943 6.621 1 0 KKAFLN C[C@H](CCCN1C=NN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C ZINC000095552970 562760820 /nfs/dbraw/zinc/76/08/20/562760820.db2.gz SAARQIBDVKDNAR-PRGFCWPMSA-N 0 2 652.875 6.399 1 0 KKAFLN C[C@H](NC(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccccc1Br)c1cccc2ccccc21 ZINC000095570724 562768455 /nfs/dbraw/zinc/76/84/55/562768455.db2.gz SEGDPXHPSNFVSX-SFHVURJKSA-N 0 2 538.445 6.902 3 0 KKAFLN CC(C)(C)OC(=O)n1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncc(F)s3)cc2F)cn1 ZINC000095582059 562772427 /nfs/dbraw/zinc/77/24/27/562772427.db2.gz JCSRMCFTEYIDNQ-UHFFFAOYSA-N 0 2 587.001 6.454 1 0 KKAFLN Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3ncc(F)s3)cc2F)cc1 ZINC000095583476 562772913 /nfs/dbraw/zinc/77/29/13/562772913.db2.gz LEOIMCGNOKABTA-UHFFFAOYSA-N 0 2 534.463 5.573 1 0 KKAFLN Cc1nnc(NS(=O)(=O)c2cc(Cl)c(Oc3ccc(Cl)cc3-c3ccnn3C)cc2F)s1 ZINC000095583608 562772965 /nfs/dbraw/zinc/77/29/65/562772965.db2.gz BICSLORHCLCRCY-UHFFFAOYSA-N 0 2 514.391 5.286 1 0 KKAFLN COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000095583700 562773026 /nfs/dbraw/zinc/77/30/26/562773026.db2.gz LSOCORHURLDSNY-QFIPXVFZSA-N 0 2 542.535 5.669 1 0 KKAFLN COc1ccc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2c1 ZINC000095586629 562774044 /nfs/dbraw/zinc/77/40/44/562774044.db2.gz HWLPUOSBEAGBSQ-XMMPIXPASA-N 0 2 518.621 5.457 1 0 KKAFLN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@@H]1CON(C(=S)Nc2ccccc2OC)[C@@H]14 ZINC000095590215 562775210 /nfs/dbraw/zinc/77/52/10/562775210.db2.gz YLAWFXBMGDNJTD-BINGQPMFSA-N 0 2 540.770 6.600 1 0 KKAFLN CCCCCC(=O)[C@@H](c1c(O)c(CC=C(C)C)c(O)c(C(C)=O)c1O)c1c(O)c(CC)c(C)oc1=O ZINC000095591372 562775608 /nfs/dbraw/zinc/77/56/08/562775608.db2.gz MLHCHYFNKPHMMY-NRFANRHFSA-N 0 2 500.588 5.326 1 0 KKAFLN CC[C@H](C(=O)[O-])N1Cc2sc(-c3ccc(-c4ccc(N(C)Cc5ccccc5)[nH+]c4)cc3)cc2S1(=O)=O ZINC000095601047 562779427 /nfs/dbraw/zinc/77/94/27/562779427.db2.gz YIQHKOLXRWOQMO-HSZRJFAPSA-N 0 2 533.675 5.481 1 0 KKAFLN O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)NC(=O)C(F)(F)F)cc1)c1c(Cl)cncc1Cl ZINC000095607972 562783267 /nfs/dbraw/zinc/78/32/67/562783267.db2.gz BSFCJNHWTBQSAN-VXKWHMMOSA-N 0 2 755.386 5.033 1 0 KKAFLN CC(C)(C)OC(=O)n1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2F)cn1 ZINC000095608630 562783624 /nfs/dbraw/zinc/78/36/24/562783624.db2.gz CWLQISMATOSHIB-UHFFFAOYSA-N 0 2 569.011 6.315 1 0 KKAFLN CC(=O)N1CC[NH+](Cc2ccccc2CS(=O)(=O)NCCc2c(CCCc3ccc(C(=O)[O-])cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)CC1 ZINC000095615102 562787082 /nfs/dbraw/zinc/78/70/82/562787082.db2.gz ZQFHHQKWJHGLFH-UHFFFAOYSA-N 0 2 817.452 8.132 1 0 KKAFLN O=C(Cn1c(=O)c2cc(CC(F)(F)F)sc2n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c1=O)C1CCCCC1 ZINC000096169976 562790958 /nfs/dbraw/zinc/79/09/58/562790958.db2.gz YCEKPHBUXTXDTE-UHFFFAOYSA-N 0 2 624.641 5.538 1 0 KKAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1F)c(=O)n(-c1ccc3c(c1)CC(C)(C)O3)c2=O ZINC000096169991 562790999 /nfs/dbraw/zinc/79/09/99/562790999.db2.gz ISLKWCHWGUQKDA-UHFFFAOYSA-N 0 2 610.667 5.688 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2CCOC(C)(C)C2)c2nc(C)nn21 ZINC000096178256 562792594 /nfs/dbraw/zinc/79/25/94/562792594.db2.gz HVHGLQDEIPZFRM-NRFANRHFSA-N 0 2 572.641 5.022 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n(C2CCC(OCC(C)(C)O)CC2)c2ccnn21 ZINC000096178384 562792653 /nfs/dbraw/zinc/79/26/53/562792653.db2.gz OGXDWEIEEJAFSL-UHFFFAOYSA-N 0 2 615.706 5.460 1 0 KKAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n(C2CCC(OC[C@H](C)O)CC2)c2ccnn21 ZINC000096178387 562792678 /nfs/dbraw/zinc/79/26/78/562792678.db2.gz FVRLNNYIBSGEGW-XOYNAWAESA-N 0 2 601.679 5.070 1 0 KKAFLN CCCC1(CCc2ccccc2)OC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 ZINC000100032108 562806177 /nfs/dbraw/zinc/80/61/77/562806177.db2.gz BAFQQVRHIFJZMP-PWUYWRBVSA-N 0 2 604.647 6.867 1 0 KKAFLN O=c1oc(C(CC2CC2)CC2CC2)cc(O)c1[C@H](c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C1CC1 ZINC000100831382 562808145 /nfs/dbraw/zinc/80/81/45/562808145.db2.gz KKGVSJKUAVTHHA-NDEPHWFRSA-N 0 2 537.653 6.511 1 0 KKAFLN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c1)C1CC1)CCCCCC2 ZINC000101170143 562809606 /nfs/dbraw/zinc/80/96/06/562809606.db2.gz VKFZRZZTZMBOEB-XMMPIXPASA-N 0 2 547.595 6.366 1 0 KKAFLN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000102186220 562812861 /nfs/dbraw/zinc/81/28/61/562812861.db2.gz MASKAPCMEHBWHG-DEOSSOPVSA-N 0 2 548.488 6.654 1 0 KKAFLN COc1ccc(C(c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 ZINC000103012811 562814054 /nfs/dbraw/zinc/81/40/54/562814054.db2.gz QPHUSQGUUNDYTA-UHFFFAOYSA-N 0 2 592.651 6.895 1 0 KKAFLN CCOC(=O)C(=Cc1ccc(Br)cc1)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 ZINC000103176175 562815062 /nfs/dbraw/zinc/81/50/62/562815062.db2.gz DUFVVAFJYQBSJI-CRYHJCRISA-N 0 2 552.446 6.239 1 0 KKAFLN Cc1[nH]c2ccc(-n3ncc(C(=O)c4cc5cc(C6CC[NH+](C(C)C)CC6)c(C(F)(F)F)cc5[nH]4)c3N)cc2[nH+]1 ZINC000149900266 562842818 /nfs/dbraw/zinc/84/28/18/562842818.db2.gz JHNXJFLNZAUFGJ-UHFFFAOYSA-N 0 2 549.601 5.958 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6Cl)cc(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl ZINC000150537529 562844012 /nfs/dbraw/zinc/84/40/12/562844012.db2.gz XDGDPJLHUMZQBN-QLKHQFKLSA-N 0 2 884.505 8.402 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6Cl)cc(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl ZINC000150537532 562844017 /nfs/dbraw/zinc/84/40/17/562844017.db2.gz XDGDPJLHUMZQBN-IKCXEYKWSA-N 0 2 884.505 8.402 1 0 KKAFLN O=C(CCCCCCCCC(=O)n1c(=O)cc(O)n(-c2ccc(Cl)cc2)c1=S)n1c(=O)cc(O)n(-c2ccc(Cl)cc2)c1=S ZINC000150540470 562844181 /nfs/dbraw/zinc/84/41/81/562844181.db2.gz STSAJZCIMHHDPW-UHFFFAOYSA-N 0 2 675.616 5.568 1 0 KKAFLN CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@H]6C[C@]7(CC)C=CC[NH+]8CCc9c%10ccccc%10n6c9[C@@H]87)c(OC)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000150596020 562846620 /nfs/dbraw/zinc/84/66/20/562846620.db2.gz ZQWXPMGCNIJOIB-NKFPNAPDSA-N 0 2 642.844 7.043 1 0 KKAFLN C[NH+](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ncc(-c3ccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)[NH+](C)C)nc4c3)o2)c1)c1ccccc1 ZINC000150599287 562847006 /nfs/dbraw/zinc/84/70/06/562847006.db2.gz DKGJHFWBWJHOPS-HTNZGVODSA-N 0 2 764.931 7.084 1 0 KKAFLN O=C(C=C(O)c1cccc(OCc2ccccc2)c1)C(=O)N1CCC(OC(=O)C(O)=CC(=O)c2cccc(OCc3ccccc3)c2)CC1 ZINC000150607129 562848044 /nfs/dbraw/zinc/84/80/44/562848044.db2.gz WDNDSIOXXMKBDN-UHFFFAOYSA-N 0 2 661.707 5.363 1 0 KKAFLN Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3nccs3)ccc21 ZINC000206131860 562876325 /nfs/dbraw/zinc/87/63/25/562876325.db2.gz WSDDORJHYGSRLF-UHFFFAOYSA-N 0 2 514.554 6.183 1 0 KKAFLN O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc32)c(OC(F)(F)F)c1)N1CCC(O)(c2ccccc2Cl)CC1 ZINC000221276328 562878943 /nfs/dbraw/zinc/87/89/43/562878943.db2.gz OHUNVYSLTQTYAL-UHFFFAOYSA-N 0 2 606.022 5.711 1 0 KKAFLN COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nnc(Cl)s3)ccc21 ZINC000225055631 562880704 /nfs/dbraw/zinc/88/07/04/562880704.db2.gz NKAHGVTVNHDDOI-UHFFFAOYSA-N 0 2 500.911 5.235 1 0 KKAFLN COc1cc(-c2ccc(F)c(F)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc21 ZINC000225129162 562880782 /nfs/dbraw/zinc/88/07/82/562880782.db2.gz CNGCTKFREVFEEY-UHFFFAOYSA-N 0 2 528.537 5.647 1 0 KKAFLN COc1cc(-c2c(C)ccnc2F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc21 ZINC000225136773 562880803 /nfs/dbraw/zinc/88/08/03/562880803.db2.gz JPEFUJZEPPNODM-UHFFFAOYSA-N 0 2 501.543 5.011 1 0 KKAFLN CNc1nc(-c2ccc(CC[NH+]3CCN(CCCN4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)CC3)cc2)cs1 ZINC000299826232 562883790 /nfs/dbraw/zinc/88/37/90/562883790.db2.gz GFJFSOFZAWPPSA-UHFFFAOYSA-N 0 2 594.873 5.809 1 0 KKAFLN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(-[n+]5ccccc5)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 ZINC000299841365 562888863 /nfs/dbraw/zinc/88/88/63/562888863.db2.gz ZLHIFQOJNDSGIX-VBSMTXKKSA-O 0 2 775.872 5.031 1 0 KKAFLN Cn1c(Cl)c(Cl)c(-n2c(Cl)c(Cl)cc2C(=O)c2ccccc2O)c1C(=O)c1ccccc1O ZINC000299859513 562892763 /nfs/dbraw/zinc/89/27/63/562892763.db2.gz FUVCTKKHFRCPPO-UHFFFAOYSA-N 0 2 524.187 6.303 1 0 KKAFLN CCOC(=O)CSc1ccc(C(=O)c2cc(Cl)c(Cl)n2-c2c(Cl)c(Cl)[nH]c2C(=O)c2ccc(SCC(=O)OCC)cc2O)c(O)c1 ZINC000299869869 562895387 /nfs/dbraw/zinc/89/53/87/562895387.db2.gz VNINVGABACRIOX-UHFFFAOYSA-N 0 2 746.474 7.603 1 0 KKAFLN CCOC(=O)[C@H](C)Oc1cc(=O)c2c(O)c(O[C@@H](C)C(=O)OCC)c(-c3ccc(OC)cc3)oc-2c1CC=C(C)C ZINC000473092130 562897738 /nfs/dbraw/zinc/89/77/38/562897738.db2.gz RSXDLQJQSZHLBV-OALUTQOASA-N 0 2 568.619 5.344 1 0 KKAFLN COc1ccc([C@H]2CC(c3cc4ccccc4oc3=O)=NN2c2ccc(S(=O)(=O)NC(=S)NCc3ccccc3)cc2)cc1 ZINC000473123260 562899545 /nfs/dbraw/zinc/89/95/45/562899545.db2.gz UTFFMNCWYMPDDE-SSEXGKCCSA-N 0 2 624.744 5.510 1 0 KKAFLN O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)c2)s1)c1c(F)ccc(O)c1F ZINC000473147661 562901441 /nfs/dbraw/zinc/90/14/41/562901441.db2.gz FUEBVUVFPJRPIE-UHFFFAOYSA-N 0 2 634.398 7.092 1 0 KKAFLN Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(CN3CCOCC3)c2)C(=O)c2cc(Cl)c(O)cc2O)cc1 ZINC000653668889 562906055 /nfs/dbraw/zinc/90/60/55/562906055.db2.gz RQHVRWVZEKQIMD-UHFFFAOYSA-N 0 2 579.484 5.849 1 0 KKAFLN CCCCCCOc1cc(=O)c2c(O)c(OCCCCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653691247 562906755 /nfs/dbraw/zinc/90/67/55/562906755.db2.gz PDTFVEVNPHTRLA-FHPVIJFVSA-N 0 2 648.749 7.671 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCc3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000653753015 562910760 /nfs/dbraw/zinc/91/07/60/562910760.db2.gz GVIAAZGPMZKJBY-UHFFFAOYSA-N 0 2 647.801 7.348 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCc3ccccc3OC)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000653754942 562910868 /nfs/dbraw/zinc/91/08/68/562910868.db2.gz ZWURYYOIIRVSAP-UHFFFAOYSA-N 0 2 677.827 7.357 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NC[C@@H](C)c3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000653760124 562911231 /nfs/dbraw/zinc/91/12/31/562911231.db2.gz RBMFHULPMXEBFF-XMMPIXPASA-N 0 2 545.683 7.244 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)N[C@@H](C)c3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000653763492 562911489 /nfs/dbraw/zinc/91/14/89/562911489.db2.gz FKWSGYNHHMFCAV-QHCPKHFHSA-N 0 2 531.656 7.202 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4OCc4ccccc4)ccc3O[C@@H]2CO)ccc1O ZINC000653882180 562916830 /nfs/dbraw/zinc/91/68/30/562916830.db2.gz XIHVOTSIELYODN-POURPWNDSA-N 0 2 570.550 5.038 1 0 KKAFLN COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(cc(OC)c(O)c3Oc3c(O)c(OC)cc4c3[C@H](C2)[NH+](C)CC4)CC[N@@H+]1C ZINC000070451160 565119140 /nfs/dbraw/zinc/11/91/40/565119140.db2.gz YVXUDJFUKQSSHZ-SXOMAYOGSA-N 0 2 624.734 6.565 1 0 biogenic,in-vitro KKAFLN CC[C@H](O)COc1cc(O)cc2oc(-c3cc(Cc4ccccc4)c(O)c(CC(C)C)c3)c(O)c(=O)c12 ZINC000085569413 291946987 /nfs/dbraw/zinc/94/69/87/291946987.db2.gz HNHBGJCPYRGBEL-QFIPXVFZSA-N 0 2 504.579 5.516 1 0 biogenic,in-vitro KKAFLN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1cccc(O)c1 ZINC000013152428 553456944 /nfs/dbraw/zinc/45/69/44/553456944.db2.gz RTZRBGIMGZBUQT-ULJKERAFSA-N 0 2 508.622 5.787 1 0 KKAFLN CC/C(=C/Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 ZINC000001485000 561675962 /nfs/dbraw/zinc/67/59/62/561675962.db2.gz FGSUZDCMIOSNNQ-WJDWOHSUSA-N 0 2 501.461 5.184 1 0 KKAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1 ZINC000001542085 561677025 /nfs/dbraw/zinc/67/70/25/561677025.db2.gz XCDYCRJUBJSYLD-UHFFFAOYSA-N 0 2 598.523 5.561 1 0 KKAFLN COc1c(CC=C(C)C)c(O)c([C@H](CC(C)C)c2c3c(c(O)c(C(C)=O)c2O)C[C@@H](C(C)(C)O)O3)c(O)c1C(C)=O ZINC000001660718 561679102 /nfs/dbraw/zinc/67/91/02/561679102.db2.gz OUNVYFMBWBYCMV-FPOVZHCZSA-N 0 2 570.679 5.684 1 0 KKAFLN CCCc1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1 ZINC000012358285 561710417 /nfs/dbraw/zinc/71/04/17/561710417.db2.gz MDUUPNIBHJWYFO-SANMLTNESA-N 0 2 555.674 5.707 1 0 KKAFLN CCCc1cc(Oc2ccc(Cl)c(Cl)c2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1 ZINC000012358496 561710559 /nfs/dbraw/zinc/71/05/59/561710559.db2.gz SXOUCNMFIUAZNE-RUZDIDTESA-N 0 2 546.472 7.610 1 0 KKAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2cccc(C(F)(F)F)c2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000013446877 561713288 /nfs/dbraw/zinc/71/32/88/561713288.db2.gz ZMGWIOMLTQZFSU-VWLOTQADSA-N 0 2 519.523 5.120 1 0 KKAFLN CCCc1cc(-c2noc3ccccc32)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1 ZINC000013553665 561718433 /nfs/dbraw/zinc/71/84/33/561718433.db2.gz JLAXJZRUAXLLMT-SANMLTNESA-N 0 2 502.592 6.319 1 0 KKAFLN COc1cc[nH+]cc1-n1cc(-c2ccc(C(=O)[O-])cc2)c2c1-c1cc3c(cc1CC2)C(C)(C)CCC3(C)C ZINC000013742699 561726376 /nfs/dbraw/zinc/72/63/76/561726376.db2.gz VPLVQXOHBWMNJJ-UHFFFAOYSA-N 0 2 506.646 7.361 1 0 KKAFLN COC(=O)c1cccc(S(=O)(=O)Nc2cccc([C@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 ZINC000014943412 561741724 /nfs/dbraw/zinc/74/17/24/561741724.db2.gz WBZOUMUPXZAPEF-RUZDIDTESA-N 0 2 537.634 5.134 1 0 KKAFLN Oc1cc(Br)c(Br)c(Br)c1Oc1ccccc1Br ZINC000014676773 561739843 /nfs/dbraw/zinc/73/98/43/561739843.db2.gz CWKRIMIEQHHCSR-UHFFFAOYSA-N 0 2 501.794 6.235 1 0 KKAFLN Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1 ZINC000016052395 561753849 /nfs/dbraw/zinc/75/38/49/561753849.db2.gz KAZMQKPLIPWQNO-UHFFFAOYSA-N 0 2 574.729 7.170 1 0 KKAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C(=C/Cn2oc(=O)[nH]c2=O)C(C)(C)C)c1 ZINC000025970287 561763281 /nfs/dbraw/zinc/76/32/81/561763281.db2.gz MAERPRHUIYHNNX-MTJSOVHGSA-N 0 2 529.515 5.821 1 0 KKAFLN C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2-c2ccccc2)c1 ZINC000025970708 561763299 /nfs/dbraw/zinc/76/32/99/561763299.db2.gz XBMXYHRZRAJSKO-NBVRZTHBSA-N 0 2 549.505 6.153 1 0 KKAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C(I)=C/Cn2oc(=O)[nH]c2=O)c1 ZINC000025970451 561763303 /nfs/dbraw/zinc/76/33/03/561763303.db2.gz PESYIRWAUQVOHE-NVMNQCDNSA-N 0 2 599.303 5.167 1 0 KKAFLN COC(=O)[C@H](CCC(=O)[O-])[NH+](C/C=C/c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C/C=C/c1cccc(Oc2ccc(Cl)c(Cl)c2)c1 ZINC000026168646 561769611 /nfs/dbraw/zinc/76/96/11/561769611.db2.gz ZLTRXIDXMWIWLG-RCVKIGJKSA-N 0 2 715.457 10.320 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C)nc1OCCOC(=O)Nc1ccncc1 ZINC000026295737 561781452 /nfs/dbraw/zinc/78/14/52/561781452.db2.gz OGZPTMZDUNEWQZ-UHFFFAOYSA-N 0 2 607.689 5.707 1 0 KKAFLN CCCc1[nH+]c(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026295582 561781504 /nfs/dbraw/zinc/78/15/04/561781504.db2.gz KZFCMBIWPRAQDF-UHFFFAOYSA-N 0 2 680.813 5.906 1 0 KKAFLN CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2nc3ccccc3o2)cc1 ZINC000026673084 561812938 /nfs/dbraw/zinc/81/29/38/561812938.db2.gz BXRKFZIBTDBIGD-UHFFFAOYSA-N 0 2 647.679 7.053 1 0 KKAFLN CCn1cnc2nc(Nc3nc(C)c(C(=O)Nc4ccccc4)s3)nc(NCc3ccc(OC)c(OC)c3)c21 ZINC000026746942 561819000 /nfs/dbraw/zinc/81/90/00/561819000.db2.gz HZQMCXXCAQJONQ-UHFFFAOYSA-N 0 2 544.641 5.236 1 0 KKAFLN CCOC(=O)c1sc(Nc2nc3ncn(CC)c3c(NCc3ccc(OCc4ccccc4)c(OC)c3)n2)nc1C ZINC000026750072 561819618 /nfs/dbraw/zinc/81/96/18/561819618.db2.gz FTVWYLXGBZEISK-UHFFFAOYSA-N 0 2 573.679 5.731 1 0 KKAFLN CCOC(=O)C1=C(COCCn2c(C)nc3cnccc32)NC(C)=C(C(=O)Nc2ccccn2)[C@H]1c1ccccc1Cl ZINC000026827915 561822364 /nfs/dbraw/zinc/82/23/64/561822364.db2.gz SVNUHZJJKRGKKA-PTBNBFCCSA-N 0 2 587.080 5.762 1 0 KKAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(SC)cn1 ZINC000027075799 561834271 /nfs/dbraw/zinc/83/42/71/561834271.db2.gz MNUSWHIXHRJVAB-UHFFFAOYSA-N 0 2 597.719 5.346 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000027428167 561858775 /nfs/dbraw/zinc/85/87/75/561858775.db2.gz NLYKYOJFKOSQBY-NGQVCNFZSA-N 0 2 546.645 5.283 1 0 KKAFLN CCCC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000027430389 561859214 /nfs/dbraw/zinc/85/92/14/561859214.db2.gz ZFRCSMMBLAERFG-SKCUWOTOSA-N 0 2 511.640 5.374 1 0 KKAFLN O=C([O-])CCCC(=O)N1CC[NH+]([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 ZINC000027518312 561862201 /nfs/dbraw/zinc/86/22/01/561862201.db2.gz KOTIEALZHCIAGL-QFIPXVFZSA-N 0 2 546.508 5.381 1 0 KKAFLN CCCc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(-c2ccc(C)cc2)c(OCCOc2ncc(Br)cn2)n1 ZINC000027977750 561891364 /nfs/dbraw/zinc/89/13/64/561891364.db2.gz BHSAHNPXJBATRX-UHFFFAOYSA-N 0 2 640.604 6.513 1 0 KKAFLN CC(C)(c1nc(-c2ccccc2)c(C(=O)OCCOc2ccccc2)s1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl ZINC000028115632 561903625 /nfs/dbraw/zinc/90/36/25/561903625.db2.gz NZNTWETUFKLVLS-UHFFFAOYSA-N 0 2 623.518 5.913 1 0 KKAFLN CC(C)c1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCC[C@H](C(=O)[O-])C3)c2)cc1C(F)(F)F ZINC000028344668 561914586 /nfs/dbraw/zinc/91/45/86/561914586.db2.gz SKCJPAKVOZQNSP-FQEVSTJZSA-N 0 2 500.586 7.343 1 0 KKAFLN CCO[P@](=O)([O-])c1ccc(Cn2c3ccccc3n(Cc3[nH+]c4ccccc4n3CCC(C)C)c2=O)cc1 ZINC000028570823 561939171 /nfs/dbraw/zinc/93/91/71/561939171.db2.gz HPGBPRMDHKFFOX-UHFFFAOYSA-N 0 2 532.581 5.143 1 0 KKAFLN CN1c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000028708875 561950574 /nfs/dbraw/zinc/95/05/74/561950574.db2.gz ZEJDSUGZNLJRPP-UHFFFAOYSA-N 0 2 600.785 5.920 1 0 KKAFLN C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ncc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F ZINC000029128965 562001442 /nfs/dbraw/zinc/00/14/42/562001442.db2.gz LLKPCYJBVUMKNP-SECBINFHSA-N 0 2 544.279 5.227 1 0 KKAFLN Cc1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1CCOc1ccc(C[C@H]2OC(=O)NC2=O)cc1 ZINC000029331401 562013863 /nfs/dbraw/zinc/01/38/63/562013863.db2.gz SIIVSOMWVRSLHN-LJQANCHMSA-N 0 2 528.405 5.487 1 0 KKAFLN CC(C)C[C@@H](N[C@@H](CCc1ccccc1)C(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000029464715 562023834 /nfs/dbraw/zinc/02/38/34/562023834.db2.gz TUJGVDYJTTTXSS-XVEIJSAGSA-N 0 2 574.847 5.557 1 0 KKAFLN CC1=NN(c2cccc(Cl)c2)[C@]2(SCC(=O)N2c2nc3ccccc3s2)/C1=C\c1ccccc1 ZINC000031905612 562036682 /nfs/dbraw/zinc/03/66/82/562036682.db2.gz TUUCZONXHNBMPP-RPDLDXKPSA-N 0 2 503.052 6.663 1 0 KKAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4ncc(-c5ccccc5)o4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802366 562041714 /nfs/dbraw/zinc/04/17/14/562041714.db2.gz FRDQLMYGRCNAES-UHFFFAOYSA-N 0 2 527.533 5.551 1 0 KKAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5)co4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802392 562041888 /nfs/dbraw/zinc/04/18/88/562041888.db2.gz OSPKZTFBTJTJIO-UHFFFAOYSA-N 0 2 527.533 5.551 1 0 KKAFLN COc1c(O)c(C[C@@H]2CCc3cc4[nH]ccc4c4cccc2c34)c2oc(-c3ccc(O)cc3)cc(O)c-2c1=O ZINC000103533254 560050991 /nfs/dbraw/zinc/05/09/91/560050991.db2.gz MTKGBXLSPLRIKR-KRWDZBQOSA-N 0 2 518.545 6.278 1 0 biogenic,in-vitro KKAFLN COc1c(O)c2c(O)cc(-c3ccc(O)cc3)oc-2c(C[C@@H]2CCc3cc4[nH]ccc4c4cccc2c34)c1=O ZINC000103533254 560050993 /nfs/dbraw/zinc/05/09/93/560050993.db2.gz MTKGBXLSPLRIKR-KRWDZBQOSA-N 0 2 518.545 6.278 1 0 biogenic,in-vitro KKAFLN CC(C)=CCC/C(C)=C/Cc1c(=O)c2c(O)c(CC=C(C)C)c3c(c2oc1-c1ccc(O)cc1O)C=CC(C)(C)O3 ZINC000085739873 560066805 /nfs/dbraw/zinc/06/68/05/560066805.db2.gz MXUVULSNGAUYDB-WSDLNYQXSA-N 0 2 556.699 8.505 1 0 biogenic,in-vitro KKAFLN CC(C)[N@@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[O-])cc(Cl)c3CCC(=O)Nc3ccc(Cl)cc3)sc2C1 ZINC000043200605 562646872 /nfs/dbraw/zinc/64/68/72/562646872.db2.gz ZSWWTEQGMPHIOX-UHFFFAOYSA-N 0 2 561.491 5.738 1 0 KKAFLN CC(C)[N@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[O-])cc(Cl)c3CCC(=O)Nc3ccc(Cl)cc3)sc2C1 ZINC000043200605 562646873 /nfs/dbraw/zinc/64/68/73/562646873.db2.gz ZSWWTEQGMPHIOX-UHFFFAOYSA-N 0 2 561.491 5.738 1 0 KKAFLN COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(OC)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc21 ZINC000043524348 562648980 /nfs/dbraw/zinc/64/89/80/562648980.db2.gz OVCFMRWVQJAWDY-UHFFFAOYSA-N 0 2 566.518 5.740 1 0 KKAFLN COc1ccc([C@H]2CC(=O)N(c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3)C2)cc1OC1CCCC1 ZINC000043531845 562649193 /nfs/dbraw/zinc/64/91/93/562649193.db2.gz RHZSDLAEHXVLHH-IBGZPJMESA-N 0 2 542.604 5.616 1 0 KKAFLN O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2cc(Br)c(O)c(Br)c2)=C1Cl ZINC000043543971 562649565 /nfs/dbraw/zinc/64/95/65/562649565.db2.gz OKRJRNSNPBGFSG-PQMHYQBVSA-N 0 2 551.412 5.933 1 0 KKAFLN COc1ccc([C@H]2CC(=O)N(c3cccc(NS(=O)(=O)c4c(Br)nn(C)c4Cl)c3)C2)cc1OC1CCCC1 ZINC000044265137 562652757 /nfs/dbraw/zinc/65/27/57/562652757.db2.gz FVHHUNAXXJMXOU-KRWDZBQOSA-N 0 2 623.957 5.487 1 0 KKAFLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1cc(Br)cc(Br)c1 ZINC000044351081 562654433 /nfs/dbraw/zinc/65/44/33/562654433.db2.gz PVPDZWIVSMYAMP-UHFFFAOYSA-N 0 2 528.820 5.695 1 0 KKAFLN O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH+](Cc4ccc(NC(=O)Nc5ccccc5)cc4)CC3)c(F)cc2c1=O ZINC000044351329 562654620 /nfs/dbraw/zinc/65/46/20/562654620.db2.gz QMTIIAXXVYEYPA-UHFFFAOYSA-N 0 2 555.610 5.140 1 0 KKAFLN CC(C)[NH2+]c1ccc(-n2c3ccc(Cc4ccc(C(C)(C)C)cc4)cc3c(-c3ccc(OC(C)C)cc3)c2C(=O)[O-])cc1 ZINC000044352113 562655026 /nfs/dbraw/zinc/65/50/26/562655026.db2.gz LEPNSTRNLOWFCF-UHFFFAOYSA-N 0 2 574.765 9.492 1 0 KKAFLN Cc1cn(Cc2cn3ccccc3[nH+]2)c2c1cc(F)cc2/C=C/C(=O)[N-]S(=O)(=O)c1cc(Cl)c(Cl)s1 ZINC000049678019 562668448 /nfs/dbraw/zinc/66/84/48/562668448.db2.gz JDAIAEOWQFQCLZ-AATRIKPKSA-N 0 2 563.463 5.671 1 0 KKAFLN CC1=C[C@H](Cc2ccc(Cl)cc2Cl)c2c1cc(F)cc2/C=C/C(=O)NS(=O)(=O)c1cccs1 ZINC000049678553 562668562 /nfs/dbraw/zinc/66/85/62/562668562.db2.gz LTRPNRGBYDGFEU-QQOXCAACSA-N 0 2 522.450 6.456 1 0 KKAFLN COc1ccc(C(=O)OC[C@H]2Oc3ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3O[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000049694774 562669758 /nfs/dbraw/zinc/66/97/58/562669758.db2.gz FDXPVIPIJRMEIA-DLFZDVPBSA-N 0 2 614.559 5.038 1 0 KKAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1OCC=C(C)C ZINC000049694818 562669817 /nfs/dbraw/zinc/66/98/17/562669817.db2.gz IFEIUFUMDATZMQ-HKFHRXRESA-N 0 2 616.663 6.443 1 0 KKAFLN CS(=O)(=O)CCN(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 ZINC000049710750 562671805 /nfs/dbraw/zinc/67/18/05/562671805.db2.gz FNYDKPANTJMUTQ-UHFFFAOYSA-N 0 2 687.215 5.896 1 0 KKAFLN COCCOc1ccc(Nc2nccc(-c3c4ccccn4nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1Cl ZINC000049710743 562671814 /nfs/dbraw/zinc/67/18/14/562671814.db2.gz MTSQFRNLEZFOKG-UHFFFAOYSA-N 0 2 627.051 7.411 1 0 KKAFLN O=C(OCc1cc(COC(=O)c2ccc(O)c(Cl)c2)cc(COC(=O)c2ccc(O)c(Cl)c2)c1)c1ccc(O)c(Cl)c1 ZINC000049807766 562686463 /nfs/dbraw/zinc/68/64/63/562686463.db2.gz MKXWHCDJKDVLAD-UHFFFAOYSA-N 0 2 631.848 6.835 1 0 KKAFLN O=C([O-])c1ccc(OCCc2c3cc(Cl)ccc3n(C(c3ccccc3)c3ccccc3)c2CCNS(=O)(=O)CCn2cc[nH+]c2)cc1 ZINC000049850855 562688816 /nfs/dbraw/zinc/68/88/16/562688816.db2.gz FSHDXZQFIRNXLR-UHFFFAOYSA-N 0 2 683.230 6.611 1 0 KKAFLN CCCCc1[nH+]c2cc(NC(=O)c3ccc(Cl)cc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000049877566 562690216 /nfs/dbraw/zinc/69/02/16/562690216.db2.gz PXBAOTYXWNQOAM-UHFFFAOYSA-N 0 2 538.047 7.698 1 0 KKAFLN O=c1cc(O)cc2oc(-c3ccc(OCCOCCOCCOCCOc4ccc(-c5cc(O)c6c(=O)cc(O)cc-6o5)cc4)cc3)cc(O)c1-2 ZINC000049942254 562695379 /nfs/dbraw/zinc/69/53/79/562695379.db2.gz VEVFLFVBUYKEOX-UHFFFAOYSA-N 0 2 698.677 5.563 1 0 KKAFLN COc1ccc(C(OCCN2CC(O)(c3ccc(OC)cc3)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000052956466 562695999 /nfs/dbraw/zinc/69/59/99/562695999.db2.gz VHEHTNFPEQXWRD-UHFFFAOYSA-N 0 2 555.671 5.233 1 0 KKAFLN O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](COC(=O)c1ccccc1)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21 ZINC000052956139 562696007 /nfs/dbraw/zinc/69/60/07/562696007.db2.gz BNTZROCDSQUMRA-WOGQQFDQSA-N 0 2 624.737 6.721 1 0 KKAFLN C[N@@H+]1CCc2nc(C(=O)Nc3cc(OCC4(C(=O)[O-])CC4)ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000071296845 562717644 /nfs/dbraw/zinc/71/76/44/562717644.db2.gz WQSMEQHTYKBKSS-UHFFFAOYSA-N 0 2 580.066 5.014 1 0 KKAFLN C[N@H+]1CCc2nc(C(=O)Nc3cc(OCC4(C(=O)[O-])CC4)ccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000071296845 562717645 /nfs/dbraw/zinc/71/76/45/562717645.db2.gz WQSMEQHTYKBKSS-UHFFFAOYSA-N 0 2 580.066 5.014 1 0 KKAFLN O=C(Nc1ccc(Oc2cc3ccccc3cc2Br)c(Cl)c1)c1cc(Cl)cc(Cl)c1O ZINC000072113323 562722350 /nfs/dbraw/zinc/72/23/50/562722350.db2.gz BZXXEWBDJLNOJL-UHFFFAOYSA-N 0 2 537.624 8.313 1 0 KKAFLN CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NC/C=C(\C)CCC=C(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072133993 562727086 /nfs/dbraw/zinc/72/70/86/562727086.db2.gz YGQZURHPKIZKHL-PQUVFBGQSA-N 0 2 697.877 5.579 3 0 KKAFLN Cc1c(C)c2c(c(C)c1OC(=O)OC(C)(C)C)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000073313667 562737950 /nfs/dbraw/zinc/73/79/50/562737950.db2.gz SFMMSTLAKPKEMZ-KPURRNSFSA-N 0 2 541.666 5.983 1 0 KKAFLN Cc1c(C)c2c(c(C)c1OC(=O)OC(C)(C)C)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000073313675 562737968 /nfs/dbraw/zinc/73/79/68/562737968.db2.gz SFMMSTLAKPKEMZ-PZGXJGMVSA-N 0 2 541.666 5.983 1 0 KKAFLN COc1ccc2cc(CCC(=O)C[C@@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccc(O)cc3)ccc2c1 ZINC000073314071 562737990 /nfs/dbraw/zinc/73/79/90/562737990.db2.gz DWRYOZQMPVMGPY-WJOKGBTCSA-N 0 2 585.682 6.396 1 0 KKAFLN O=C(NC(=Cc1ccc(C=C(NC(=O)c2ccccc2)c2nc3c([nH]2)[nH]c(=S)[nH]c3=O)cc1)c1nc2c(nc(S)[nH]c2=O)[nH]1)c1ccccc1 ZINC000082170635 562741520 /nfs/dbraw/zinc/74/15/20/562741520.db2.gz OGTPDIUYMWLKRH-BMJUYKDLSA-N 0 2 700.766 5.238 1 0 KKAFLN S=C(Nc1ccccc1)Nc1ccccc1S[C@H](C=CNN=C1NN=C(c2ccccc2)[C@@H](c2ccccc2)N1)c1ccccc1 ZINC000082190160 562742538 /nfs/dbraw/zinc/74/25/38/562742538.db2.gz ZJUYMFOFJRHRBN-XRNDSWLZSA-N 0 2 639.854 8.042 1 0 KKAFLN COc1ccccc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1OCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1OC ZINC000082195487 562742747 /nfs/dbraw/zinc/74/27/47/562742747.db2.gz MVFWNSZYCDCFKX-UHFFFAOYSA-N 0 2 696.888 7.358 1 0 KKAFLN O=C([O-])[C@H](Cc1cccc(OCCCCNc2cccc[nH+]2)c1)NC(=O)c1c(Cl)cccc1Cl ZINC000084655464 562747516 /nfs/dbraw/zinc/74/75/16/562747516.db2.gz ZAMWQLRLHFTKPL-NRFANRHFSA-N 0 2 502.398 5.085 1 0 KKAFLN COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c([O-])c(Cl)c2)c2cccc(OCC[NH+]3CCOCC3)c2)cc1OC ZINC000084707419 562750106 /nfs/dbraw/zinc/75/01/06/562750106.db2.gz TVGYPBVOGSTTOF-IOWSJCHKSA-N 0 2 737.699 5.888 1 0 KKAFLN COc1ccc(NC(=O)COc2cc(=O)c3c(O)c(O)c(-c4ccc5c(c4)O[C@H](c4ccc(OCC(=O)Nc6ccc(OC)cc6)c(OC)c4)[C@@H](CO)O5)oc-3c2)cc1 ZINC000095536772 562754141 /nfs/dbraw/zinc/75/41/41/562754141.db2.gz KISBLJIONNDZHV-CBZWEFONSA-N 0 2 806.777 5.805 1 0 KKAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6)cc(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000095536766 562754146 /nfs/dbraw/zinc/75/41/46/562754146.db2.gz VVMJPLHVXLEJDP-QLKHQFKLSA-N 0 2 815.615 7.095 1 0 KKAFLN O=c1cc(O)cc2oc(-c3ccc(OCCOCCOCCOCCOCCOCCOc4ccc(-c5cc(O)c6c(=O)cc(O)cc-6o5)cc4)cc3)cc(O)c1-2 ZINC000095538104 562754503 /nfs/dbraw/zinc/75/45/03/562754503.db2.gz PKRZBHTWGZWVKP-UHFFFAOYSA-N 0 2 786.783 5.597 1 0 KKAFLN C/C1=C\C(C)CC(C)OC(=O)CC(c2ccc(O)cc2)NC(=O)C(Cc2c(Br)[nH]c3cc(Br)ccc32)N(C)C(=O)C(C)NC(=O)C(C)C1 ZINC000095548024 562759094 /nfs/dbraw/zinc/75/90/94/562759094.db2.gz DECYMRKFVIEIJT-DCKISPQZSA-N 0 2 788.578 6.464 1 0 in-vitro KKAFLN CC(C)[C@H]1C(=O)N[C@H](CO)[C@H]1c1ccc(OC(=O)CCCCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc21 ZINC000095549294 562759883 /nfs/dbraw/zinc/75/98/83/562759883.db2.gz VZLIKMVDZRJBSV-BPLZTPAFSA-N 0 2 793.014 8.098 1 0 KKAFLN CSc1ccc(OP(=O)(Oc2ccc(SC)cc2)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)CNC(=O)OCc2ccccc2)C(C)C)cc1 ZINC000095552139 562760587 /nfs/dbraw/zinc/76/05/87/562760587.db2.gz KRCITMCHVHYNPU-JDRBWAEDSA-N 0 2 713.859 7.433 1 0 KKAFLN O=c1cc(-c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)oc2cc(OC[C@H](O)CN3CCN(c4ccccc4)CC3)ccc12 ZINC000095552991 562760833 /nfs/dbraw/zinc/76/08/33/562760833.db2.gz ZAUPBIXKDGSHCS-PGUFJCEWSA-N 0 2 668.790 7.180 1 0 KKAFLN CC(C)[C@@H](OC(=O)N1CCC1)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]21C)CC[C@H](OC(=O)NCCNS(=O)(=O)C(F)(F)F)C4(C)C ZINC000095564369 562764316 /nfs/dbraw/zinc/76/43/16/562764316.db2.gz NYPRUXXEEFXYCE-ZDAXKCGKSA-N 0 2 775.972 6.201 1 0 KKAFLN CCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc31)C(=O)[C@H](CC(=O)NCc1cccc3ccccc31)C2 ZINC000095568792 562766886 /nfs/dbraw/zinc/76/68/86/562766886.db2.gz CXLYAUTZYIVRFD-ZADIWHOSSA-N 0 2 560.694 6.665 3 0 KKAFLN CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4ccccc4)c3)c2[C@@H]1CCO ZINC000095568807 562766913 /nfs/dbraw/zinc/76/69/13/562766913.db2.gz ONCHJBADZSUODG-HYJOKRICSA-N 0 2 597.737 5.776 3 0 KKAFLN Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)OCCCC[C@@H](C)O2 ZINC000095570229 562768019 /nfs/dbraw/zinc/76/80/19/562768019.db2.gz KOGXUCMRWOSHRU-JFTQGMRCSA-N 0 2 753.841 6.070 1 0 KKAFLN O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH+](Cc4ccc(OCc5ccccc5)cc4)CC3)c(F)cc2c1=O ZINC000095572083 562769292 /nfs/dbraw/zinc/76/92/92/562769292.db2.gz QYLMPCKNIBCEBJ-UHFFFAOYSA-N 0 2 527.596 5.075 1 0 KKAFLN CC(C)(C)n1nc(Cc2ccc(Cl)cc2)cc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F ZINC000095581085 562772065 /nfs/dbraw/zinc/77/20/65/562772065.db2.gz TZRVCAHDLWMLOQ-UHFFFAOYSA-N 0 2 521.039 6.071 1 0 KKAFLN Nc1cccc(-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)n1 ZINC000095583486 562772921 /nfs/dbraw/zinc/77/29/21/562772921.db2.gz KGVRXHWHNAYBSU-UHFFFAOYSA-N 0 2 529.472 5.072 1 0 KKAFLN Cc1nsc(NS(=O)(=O)c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3-c3ccnnc3)cc2F)n1 ZINC000095583654 562772963 /nfs/dbraw/zinc/77/29/63/562772963.db2.gz AGLQNDCJLFYDBR-UHFFFAOYSA-N 0 2 545.927 5.708 1 0 KKAFLN CS(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)n2-c2ccccc2Cl)nc1 ZINC000095583739 562773021 /nfs/dbraw/zinc/77/30/21/562773021.db2.gz NIDNWZWMIAQVNK-UHFFFAOYSA-N 0 2 559.460 5.382 1 0 KKAFLN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)cc1 ZINC000095583866 562773066 /nfs/dbraw/zinc/77/30/66/562773066.db2.gz JVKGCWMDJTUQIT-UHFFFAOYSA-N 0 2 512.510 5.778 1 0 KKAFLN Cc1nn(Cc2ccccc2)cc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1F ZINC000095584279 562773183 /nfs/dbraw/zinc/77/31/83/562773183.db2.gz PRGFNXCYDIOGFQ-UHFFFAOYSA-N 0 2 521.599 5.491 1 0 KKAFLN COCCn1ccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)n1 ZINC000095584676 562773320 /nfs/dbraw/zinc/77/33/20/562773320.db2.gz ZSCCCKIINCZZLD-UHFFFAOYSA-N 0 2 544.417 5.087 1 0 KKAFLN O=c1oc2ccc(Br)cc2cc1-c1csc(N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)n1 ZINC000095586606 562774029 /nfs/dbraw/zinc/77/40/29/562774029.db2.gz FDISPUIZLZZPFV-OAQYLSRUSA-N 0 2 615.225 6.307 1 0 KKAFLN CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(Br)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O ZINC000095586621 562774078 /nfs/dbraw/zinc/77/40/78/562774078.db2.gz QAORGHLWCCFYCD-HRSZXCBJSA-N 0 2 724.601 5.812 1 0 KKAFLN COC(=O)c1c(C)c(Br)c(Oc2c(Br)c(C)c(Br)c(O)c2Br)c(Br)c1O ZINC000095591259 562775588 /nfs/dbraw/zinc/77/55/88/562775588.db2.gz PEXFIMIKFFUEMF-UHFFFAOYSA-N 0 2 682.779 7.106 1 0 KKAFLN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)c1cn(C(=S)Nc2ccc(F)cc2)nc14 ZINC000095592775 562776040 /nfs/dbraw/zinc/77/60/40/562776040.db2.gz LEMLBRDZDZNGIN-AWXAYHHUSA-N 0 2 523.718 6.746 1 0 KKAFLN CN(C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)[C@@H]3CCCN(C(=O)C4CCCC4)C3)cc2)cc1)C1CCCC1 ZINC000095603804 562780725 /nfs/dbraw/zinc/78/07/25/562780725.db2.gz SYAPXJDWOCJTQS-AREMUKBSSA-N 0 2 558.723 5.250 3 0 KKAFLN O=C([O-])[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1csc(-c2cccs2)n1 ZINC000095616119 562787785 /nfs/dbraw/zinc/78/77/85/562787785.db2.gz XITGZYKWTXFKRD-ZPGRZCPFSA-N 0 2 794.959 6.178 1 0 KKAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1F)c(=O)n(-c1ccc(OC(C)C)cc1)c2=O ZINC000096169990 562791010 /nfs/dbraw/zinc/79/10/10/562791010.db2.gz SUJFFJOWPIOKDE-UHFFFAOYSA-N 0 2 598.656 5.761 1 0 KKAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1Br)c(=O)n(CC(=O)c1ccc(OC)cc1)c2=O ZINC000096169994 562791012 /nfs/dbraw/zinc/79/10/12/562791012.db2.gz DFXBODZLWLUTHJ-UHFFFAOYSA-N 0 2 673.545 5.912 1 0 KKAFLN CCc1cc2c(s1)n(Cc1c(F)cc(-c3ccccc3-c3nc(=O)o[nH]3)cc1F)c(=O)n(CC(=O)c1ccc(OC)cc1)c2=O ZINC000096169995 562791032 /nfs/dbraw/zinc/79/10/32/562791032.db2.gz AMDWDZCCHMYHJH-UHFFFAOYSA-N 0 2 630.629 5.428 1 0 KKAFLN COc1cccc(-c2ccc3c(ccc(OC)c3-c3cccc(S(=O)(=O)Nc4nccs4)c3)c2)c1 ZINC000096174247 562791830 /nfs/dbraw/zinc/79/18/30/562791830.db2.gz OQPUWTISHAWZLK-UHFFFAOYSA-N 0 2 502.617 6.448 1 0 KKAFLN CCNC(=O)[C@H](c1ccccc1)C1CCN(c2ccc(C(=O)Nc3ccccc3-c3ccccc3)cc2F)CC1 ZINC000096272894 562794302 /nfs/dbraw/zinc/79/43/02/562794302.db2.gz HUUVMCDDBKCLOJ-JGCGQSQUSA-N 0 2 535.663 6.881 1 0 KKAFLN CCCC1(CCc2ccccc2)OC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccccn3)c2)C(=O)O1 ZINC000100032244 562806183 /nfs/dbraw/zinc/80/61/83/562806183.db2.gz XBRRPGJDAAOTLK-OUTSHDOLSA-N 0 2 536.650 5.848 1 0 KKAFLN O=c1oc(C(CC2CC2)CC2CC2)cc(O)c1[C@H](c1cccc(NS(=O)(=O)c2ccccn2)c1)C1CC1 ZINC000100044648 562806363 /nfs/dbraw/zinc/80/63/63/562806363.db2.gz JTRAHTOCFOHECC-MHZLTWQESA-N 0 2 520.651 5.767 1 0 KKAFLN O=c1oc(C(CC2CC2)CC2CC2)cc(O)c1[C@@H](c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C1CC1 ZINC000100831384 562808166 /nfs/dbraw/zinc/80/81/66/562808166.db2.gz KKGVSJKUAVTHHA-MUUNZHRXSA-N 0 2 537.653 6.511 1 0 KKAFLN O=c1oc(C(CC2CC2)CC2CC2)cc(O)c1[C@H](c1cccc(NS(=O)(=O)c2cccc3cccnc32)c1)C1CC1 ZINC000101258709 562810090 /nfs/dbraw/zinc/81/00/90/562810090.db2.gz UGLFTGRWLZUBNO-PMERELPUSA-N 0 2 570.711 6.920 1 0 KKAFLN Cn1c(=O)c([C@H](c2[nH]c3ccccc3c2CCNC(=O)c2ccccc2)c2ccc(C(F)(F)F)cc2)c(O)c2ccccc21 ZINC000101428837 562810663 /nfs/dbraw/zinc/81/06/63/562810663.db2.gz YFKUHGYJKLTZEL-GDLZYMKVSA-N 0 2 595.621 6.897 1 0 KKAFLN CN(C(=O)NCCc1c2ccccc2[nH]c1[C@@H](c1ccc(C(F)(F)F)cc1)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1 ZINC000102167719 562812845 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Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(CNc4c[nH]c5nc(C(=O)[O-])cc-5c4)c3)cc(C(F)(F)F)c2)c[nH+]1 ZINC000222894999 562879935 /nfs/dbraw/zinc/87/99/35/562879935.db2.gz NHKXWHPPHNQHQD-UHFFFAOYSA-N 0 2 548.525 5.947 1 0 KKAFLN O=S(=O)(Nc1ncns1)c1ccc2c(cccc2-c2ccc(C(F)(F)F)cc2-c2cn[nH]c2)c1 ZINC000225110989 562880762 /nfs/dbraw/zinc/88/07/62/562880762.db2.gz PVGFVJHRMGAIOO-UHFFFAOYSA-N 0 2 501.515 5.568 1 0 KKAFLN COc1cccc(OC)c1-c1cc(NC(=O)C2(C(=O)[O-])CCCCC2)nn1-c1cc[nH+]c2cc(Cl)ccc21 ZINC000299870854 562895568 /nfs/dbraw/zinc/89/55/68/562895568.db2.gz WYEXHFGVCLTCPV-UHFFFAOYSA-N 0 2 535.000 5.732 1 0 KKAFLN COc1ccc([C@@H]2CC(c3cc4ccccc4oc3=O)=NN2c2ccc(S(=O)(=O)NC(=S)NCc3ccccc3)cc2)cc1 ZINC000473123259 562899553 /nfs/dbraw/zinc/89/95/53/562899553.db2.gz UTFFMNCWYMPDDE-PMERELPUSA-N 0 2 624.744 5.510 1 0 KKAFLN CC(=O)c1ccc2[nH]c(=NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1 ZINC000473154224 562902087 /nfs/dbraw/zinc/90/20/87/562902087.db2.gz FKLUFLSAJRZTLO-UHFFFAOYSA-N 0 2 500.576 5.671 1 0 KKAFLN CCCCCCOc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653706050 562907763 /nfs/dbraw/zinc/90/77/63/562907763.db2.gz WXSGYQCPUMNSNE-YZNIXAGQSA-N 0 2 564.587 5.418 1 0 KKAFLN CCCCCCOc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653706047 562907774 /nfs/dbraw/zinc/90/77/74/562907774.db2.gz WXSGYQCPUMNSNE-FREGXXQWSA-N 0 2 564.587 5.418 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)NCCc3ccccc3F)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000653749319 562910587 /nfs/dbraw/zinc/91/05/87/562910587.db2.gz DUQYMBAKMGPNBF-UHFFFAOYSA-N 0 2 679.818 7.530 1 0 KKAFLN CCCNC(=O)c1cc2c([nH+]c(CCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)[N-]c3onc(C)c3C)cc2)c(C)c1 ZINC000653751559 562910736 /nfs/dbraw/zinc/91/07/36/562910736.db2.gz VLGGEPOONXHUNT-UHFFFAOYSA-N 0 2 599.757 6.558 1 0 KKAFLN CCCc1[nH+]c2c(cc(C(=O)Nc3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000653753031 562910753 /nfs/dbraw/zinc/91/07/53/562910753.db2.gz 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