smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN(C)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2cc(-c3c4ccccc4cc4ccccc34)cc(-c3c4ccccc4cc4ccccc34)c2)cn1 2382215586 NPBFUFJBJFJCAU-QCDYIZFSSA-N 675.876 11.298 5 20 KKBD c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4ccc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5c4)ccc23)cc1 164420491 BHPFDLWDNJSMOS-UHFFFAOYSA-N 658.844 14.634 5 20 KKBD C[C@H]1CN(p2oc3c(-c4ccccc4)cc4c(c3c3c5c(cc(-c6ccccc6)c3o2)CCCC5)CCCC4)C[C@@H](C)O1 2382215228 UUSARZMLDNTJKD-WMPKNSHKSA-N 589.716 10.127 5 20 KKBD Brc1c(Br)c2ccc3c4ccc5c(Br)c(Br)c6ccc(c7ccc1c2c73)c4c65 575442477 TVOFFMWDIICRKD-UHFFFAOYSA-N 615.944 9.969 5 20 KKBD CC1CCN(c2nnc(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)n2Cc2ccco2)CC1 514393432 AURHOGKSVAJSLQ-OAHLLOKOSA-N 538.552 5.202 5 20 KKBD C[N+](C)(C)CCOc1ccc(C(=C(c2ccccc2)c2ccc(OCC[N+](C)(C)C)cc2)c2ccccc2)cc1 2171560631 ROELNBLQMJKBCB-UHFFFAOYSA-N 536.760 6.864 5 20 KKBD O=C(O)c1ccc(-c2cc3c4cc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)cc4c4cc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)cc4c3cc2-c2ccc(C(=O)O)cc2)cc1 2048532709 HXZAMJHLUWBFFE-UHFFFAOYSA-N 948.936 13.337 5 20 KKBD CCCC[C@H](CC)Cn1c(=O)c2cc(N(CCOC(C)=O)CCOC(C)=O)c3c(=O)n(C[C@H](CC)CCCC)c(=O)c4cc(N(CCOC(C)=O)CCOC(C)=O)c(c1=O)c2c43 1848350022 TUOCJUMQMMKHDW-AQOUDTPCSA-N 865.034 5.364 5 20 KKBD COc1cccc(NCc2nnc(S[C@@H](C)C(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2C2CCCCC2)c1 514404045 WKZHAEFQTKFSRO-KRWDZBQOSA-N 540.646 5.440 5 20 KKBD c1ccc2c(-c3c4ccccc4c(-c4ccncc4)c4ccccc34)c3ccccc3c(-c3ccncc3)c2c1 2171559359 JTPUAROXZKBWKZ-UHFFFAOYSA-N 508.624 10.090 5 20 KKBD O=c1c2ccc3c4ccc5c(=O)n(CCc6ccc(Cl)cc6Cl)c(=O)c6ccc(c7ccc(c(=O)n1CCc1ccc(Cl)cc1Cl)c2c37)c4c56 261508055 PHCREWFEMMFRDG-UHFFFAOYSA-N 736.438 9.062 5 20 KKBD O=C(O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 725401360 FXQQHUPTJQTFGP-UHFFFAOYSA-N 702.770 10.720 5 20 KKBD O=C(OC[C@H]1O[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 2171560581 CFQWQWYPCZUOBT-RPHMGUFOSA-N 925.681 5.643 5 20 KKBD C1=C[C@@H]2N=C(c3ccccc3)N(c3ccc(-c4c5ccccc5c(-c5ccc(-n6c(-c7ccccc7)nc7ccccc76)cc5)c5ccccc45)cc3)[C@H]2C=C1 1875251953 NYFBTQNUWADQMN-FJDTUDISSA-N 716.888 12.463 5 20 KKBD c1ccc([C@@H]2N=C(C(Cc3cc4ccccc4c4ccccc34)(Cc3cc4ccccc4c4ccccc34)C3=N[C@@H](c4ccccc4)[C@@H](c4ccccc4)O3)O[C@@H]2c2ccccc2)cc1 2332241233 OJZWTDSQPLLHSS-FTOKVXNXSA-N 839.051 14.894 5 20 KKBD CCCCCC[C@H](CCCC)Cn1c(=O)c2cc(Br)c3c(=O)n(C[C@@H](CCCC)CCCCCC)c(=O)c4cc(Br)c(c1=O)c2c43 2332240732 NGMRSRDSJKPEIM-UIOOFZCWSA-N 760.652 10.144 5 20 KKBD COc1cccc(NCc2nnc(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)n2C2CCCCC2)c1 514383029 BGSMXNYQQHNDNX-INIZCTEOSA-N 545.065 6.085 5 20 KKBD c1ccc([C@@H]2N=C(c3cccc4cc5cccc(C6=N[C@@H](c7ccccc7)[C@@H](c7ccccc7)O6)c5nc34)O[C@@H]2c2ccccc2)cc1 1988188118 VHIZGKIBIALNOE-LETRWZBTSA-N 621.740 9.907 5 20 KKBD C1=C[C@H]2[C@@H](C=C1)N=C(c1ccccc1)N2c1ccc(-c2c3ccccc3c(-c3ccc(-n4c(-c5ccccc5)nc5ccccc54)cc3)c3ccccc23)cc1 1875251956 NYFBTQNUWADQMN-WSPOZIBZSA-N 716.888 12.463 5 20 KKBD CCCCc1ccc(S(=O)(=O)Np2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1 106805026 OVQZNMXVJWHOKM-UHFFFAOYSA-N 527.582 8.871 5 20 KKBD O=P1(O)Oc2c(-c3ccc4ccc5cccc6ccc3c4c56)cc3ccccc3c2-c2c(c(-c3ccc4ccc5cccc6ccc3c4c56)cc3ccccc23)O1 199772013 BURAIYJGBUYIQJ-UHFFFAOYSA-N 748.774 14.660 5 20 KKBD O=[N+]([O-])c1ccc(-c2cc3c(c4c2OP(=O)(NS(=O)(=O)C(F)(F)F)Oc2c(-c5ccc([N+](=O)[O-])cc5)cc5c(c2-4)CCCC5)CCCC3)cc1 1988187940 VHDNZNZGDUVFPD-UHFFFAOYSA-N 729.626 8.580 5 20 KKBD CCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(CCCCCCCCCCCC(=O)O)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56 498047672 MUTRJZWWPLYZQH-UHFFFAOYSA-N 771.011 11.431 5 20 KKBD c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)c5ccccc45)c4ccccc34)c3ccccc23)cc1 197062040 BNFHDHKJAVQUKY-UHFFFAOYSA-N 582.746 12.967 5 20 KKBD Brc1ccc(S[C@@H](c2ccccc2)[C@H](c2ccccc2)N(CC2CCCCC2)p2oc3c(-c4ccccc4)cc4ccccc4c3c3c(o2)c(-c2ccccc2)cc2ccccc23)cc1 2382215582 NLHTZMLZEKRZNA-JRBQLKPYSA-N 946.991 18.486 5 20 KKBD C[C@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl 36794896 UTKYCCCOSKTERD-AWEZNQCLSA-N 500.005 5.736 5 20 KKBD CN(C)C[C@H](CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 2048529592 PTCTZBZALDZJHC-NAWUYDQUSA-O 972.902 8.511 5 20 KKBD CCCCn1c(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)nnc1[C@@H](CC)N(C)C 514375004 JOILJSRBTCNDCM-OAHLLOKOSA-N 578.331 5.255 5 20 KKBD C[C@H]1CN(p2oc3c(-c4ccccc4)cc4c(c3c3c5c(cc(-c6ccccc6)c3o2)CCCC5)CCCC4)C[C@H](C)O1 2382215227 UUSARZMLDNTJKD-UIOOFZCWSA-N 589.716 10.127 5 20 KKBD c1ccc(-c2ccc(-c3ccc(-c4c5ccccc5c(-c5cccc(-c6cccc7ccccc67)c5)c5ccccc45)cc3)c3ccccc23)cc1 261507207 GLSZFCFCILXMFE-UHFFFAOYSA-N 658.844 14.634 5 20 KKBD c1cc2op(N(C3CCCCC3)C3CCCCC3)oc3ccc4c(c3c2c2c1CCCC2)CCCC4 2382215235 YUZFEGXFBBTNAY-UHFFFAOYSA-N 503.667 9.651 5 20 KKBD O=C(O)c1cc(C(=O)O)cc(-c2c3nc(c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc([nH]4)c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4nc(c(-c5cc(C(=O)O)cc(C(=O)O)c5)c5ccc2[nH]5)C=C4)C=C3)c1 150550560 YVFJQTIHIUPFOR-UHFFFAOYSA-N 966.824 8.909 5 20 KKBD C[C@H](Sc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 514394158 RLVAHFTZAGYBBA-ZACQAIPSSA-N 509.592 5.213 5 20 KKBD O=C(O)c1cc(C(=O)O)cc(-c2c3nc(cc4ccc([nH]4)c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1 2332240487 LXAHBEXITANQRP-UHFFFAOYSA-N 638.592 6.782 5 20 KKBD c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2ccc(-c3ccc4ccc5c(-c6ccc7c(c6)C6(c8ccccc8Oc8ccccc86)c6ccccc6-7)ccc6ccc3c4c65)cc21 1525713279 AYEXOMOMJPVFEB-UHFFFAOYSA-N 863.028 16.856 5 20 KKBD CCn1cc(NC(=S)/C(=C(/O)c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccc(Cc3ccccc3)cc2)cn1 726180208 XVQWOMCSDHPATN-UHFFFAOYSA-O 500.604 5.321 5 20 KKBD C[C@H](c1ccccc1)N([C@H](C)c1ccccc1)p1oc2c(-c3c4ccccc4cc4ccccc34)cc3ccccc3c2c2c(o1)c(-c1c3ccccc3cc3ccccc13)cc1ccccc12 200014622 SLNGVBHXWMXLNR-NCRNUEESSA-N 892.051 19.004 5 20 KKBD COc1cccc(NCc2nnc(S[C@H](C)C(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2C2CCCCC2)c1 514404046 WKZHAEFQTKFSRO-QGZVFWFLSA-N 540.646 5.440 5 20 KKBD CC(C)(C)c1ccc(-c2c3ccc(C(C)(C)C)cc3c(-c3ccccc3)c3c(-c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4c(-c4ccccc4)c23)cc1 150644043 WFQFDAGQJUVDKP-UHFFFAOYSA-N 757.118 17.004 5 20 KKBD O=c1c2ccccc2n(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)c2ccccc12 146275832 AZKNLRRXRBAHSD-UHFFFAOYSA-N 514.628 9.281 5 20 KKBD COc1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)p2oc3c(-c4ccc([N+](=O)[O-])cc4)cc4ccccc4c3c3c(o2)c(-c2ccc([N+](=O)[O-])cc2)cc2ccccc23)cc1 2382215624 ZAUBYOBKVJTCGC-UHFFFAOYSA-N 905.744 15.263 5 20 KKBD CC(C)C(COC(=O)c1ccc2c(=O)c3ccccc3sc2c1)(C1=N[C@H](c2ccccc2)[C@H](c2ccccc2)O1)C1=N[C@H](c2ccccc2)[C@H](c2ccccc2)O1 2382215292 JMDYAXLZSWNMCI-OCTLLVAQSA-N 768.935 11.037 5 20 KKBD c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21 1525713282 LUQOMHWAITXFNB-UHFFFAOYSA-N 532.642 10.720 5 20 KKBD O=[N+]([O-])c1c(N(c2ccccc2)c2c([N+](=O)[O-])c3ccccc3c3ccccc23)c2ccccc2c2ccccc12 2332241104 JQUGQLNGUYWWLI-UHFFFAOYSA-N 535.559 9.586 5 20 KKBD COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)C1CCN(c3ccccc3[N+](=O)[O-])CC1)CC2 514293172 REMYLTVJFZSISZ-AREMUKBSSA-N 507.612 5.064 5 20 KKBD CC1(C)c2cc(-c3c4ccccc4c(-c4c5ccccc5cc5ccccc45)c4ccccc34)ccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21 261508299 RECARWSUVKIFDV-UHFFFAOYSA-N 746.953 16.504 5 20 KKBD O=C(O)c1cc(C(=O)O)cc(-c2ccc3nc4ccc(-c5cc(C(=O)O)cc(C(=O)O)c5)cc4cc3c2)c1 2048532834 UZTHVQQHLXLLCR-UHFFFAOYSA-N 507.454 5.515 5 20 KKBD C[C@H]1C[C@@H](C)CN(c2nnc(S[C@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)n2Cc2ccco2)C1 514394157 RLVAHFTZAGYBBA-IXDOHACOSA-N 509.592 5.213 5 20 KKBD c1ccc(CN([C@@H](c2ccccc2)[C@H](Sc2ccc3ccccc3c2)c2ccccc2)p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1 2382215245 CDMCIDHFRHAPIJ-OKPYTHRESA-N 759.911 15.163 5 20 KKBD Cc1csc(Sc2ccc(C(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)cc2[N+](=O)[O-])n1 33232602 NCZZJAZZBZVNNP-LJQANCHMSA-N 500.005 5.417 5 20 KKBD c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c5ccccc45)cc3)ccc2c1 145638038 ASXYVOYQKONRAN-UHFFFAOYSA-N 582.746 12.967 5 20 KKBD O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Sc1nncn1CCc1cccs1)c1ccccc1 11105628 SUTHLLBBKNQYDL-HXUWFJFHSA-N 500.005 5.616 5 20 KKBD CN(C)C[C@@H](CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 2048529591 PTCTZBZALDZJHC-KAZNFMKUSA-O 972.902 8.511 5 20 KKBD CC[C@H](C)n1c(=O)c2ccc3c4ccc5c(=O)n([C@H](C)CC)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56 201401301 FATFUZAIRORICT-IYBDPMFKSA-N 502.570 5.905 5 20 KKBD CCn1c2cc(C=O)ccc2c2c1c1c3ccc(C=O)cc3n(CC)c1c1c3ccc(C=O)cc3n(CC)c21 2332240465 FZEZRMUNTDTWHO-UHFFFAOYSA-N 513.597 7.508 5 20 KKBD C[C@H]1C[C@@H](C)CN(p2oc3c(-c4ccccc4)cc4c(c3c3c5c(cc(-c6ccccc6)c3o2)CCCC5)CCCC4)C1 2382215190 FPUBWLADUXLZHR-MKPDMIMOSA-N 587.744 10.996 5 20 KKBD C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 514375187 LRUMRNGXRPHZMO-QGZVFWFLSA-N 654.693 5.127 5 20 KKBD CCCC[C@H](CC)Cn1c(=O)c2ccc3c4ccc5c(=O)n(C[C@H](CC)CCCC)c(=O)c6cc(Br)c(c7ccc(c1=O)c2c37)c4c56 2325703859 YZYKBMYMJDIUCL-XZOQPEGZSA-N 693.682 9.158 5 20 KKBD COc1ccc([C@H]2CCCN2C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1OC 514394032 GGWYRGBJFJSIKA-LJQANCHMSA-N 507.509 5.211 5 20 KKBD c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)cc3)nc12 138467059 BBHFRDNLNCAAHR-UHFFFAOYSA-N 510.600 8.880 5 20 KKBD O=P1(O)Oc2c(-c3cc4ccccc4c4ccccc34)ccc3c2C2(CC3)CCc3ccc(-c4cc5ccccc5c5ccccc45)c(c32)O1 200927886 GMCOBEDKNDREBU-UHFFFAOYSA-N 666.713 11.684 5 20 KKBD Brc1ccc(S[C@H](c2ccccc2)[C@@H](c2ccccc2)N(CC2CCCCC2)p2oc3c(-c4ccccc4)cc4ccccc4c3c3c(o2)c(-c2ccccc2)cc2ccccc23)cc1 2382215584 NLHTZMLZEKRZNA-LQCIKLFHSA-N 946.991 18.486 5 20 KKBD O=C(O)c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1 150339593 HBWIKGKMCCZRDU-UHFFFAOYSA-N 704.746 9.510 5 20 KKBD c1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1 34579438 RZGMFRRDBNHLJU-UHFFFAOYSA-N 512.656 10.933 5 20 KKBD COc1cc(-c2cc(OC)cc(C(C)(C)C)c2Op2oc3c(C(C)(C)C)cc(OC)cc3c3cc(OC)cc(C(C)(C)C)c3o2)c(O)c(C(C)(C)C)c1 197429179 HURMFUDKTMVLCD-UHFFFAOYSA-N 744.906 12.729 5 20 KKBD c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc(-c6c7ccccc7c(-c7cccc8ccccc78)c7ccccc67)cc5)cc4)c4ccccc34)cccc2c1 261507302 HFUZCVTVOQHYBZ-UHFFFAOYSA-N 758.964 16.941 5 20 KKBD COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3[N+](=O)[O-])n2C2CCCCC2)cc1OC 514290760 AMNQTQDSEXZJMX-UHFFFAOYSA-N 511.604 5.415 5 20 KKBD c1cncc(-c2cc3c4cc(-c5cccnc5)c(-c5cccnc5)cc4c4cc(-c5cccnc5)c(-c5cccnc5)cc4c3cc2-c2cccnc2)c1 2048532827 UBHPERCXCJQQGJ-UHFFFAOYSA-N 690.810 11.518 5 20 KKBD O=C(NCCCCC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 2048541332 PYHZCSUPIZNJGX-UHFFFAOYSA-N 507.459 7.016 5 20 KKBD CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)n1-c1ccc(OC)cc1)N(C)C 514375918 WRUIFIHYTLAKQN-XOBRGWDASA-N 552.579 5.335 5 20 KKBD CO[C@H](C)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)C(C)=C3[C@H](C)O 2048532555 HWEFINLVIQZVMZ-LEWJYISDSA-N 612.727 6.763 5 20 KKBD COc1cccc(NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)n2C2CCCCC2)c1 514383897 HKOYUFZGVVSSHY-UHFFFAOYSA-N 526.619 5.052 5 20 KKBD Oc1c(-c2ccc3ccc4cccnc4c3n2)cc2ccccc2c1-c1c(-c2ccccc2)ccc2ccccc12 953124112 VWWAASXRARXERE-UHFFFAOYSA-N 524.623 9.796 5 20 KKBD COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCN=c3c4ccc(Cl)cc4[nH]c4ccc(OC)cc34)c2c1 1857776083 DDFVJCHYCYXJQD-UHFFFAOYSA-N 909.144 15.295 5 20 KKBD O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](Sc1nncn1CCc1cccs1)c1ccccc1 11105624 SUTHLLBBKNQYDL-FQEVSTJZSA-N 500.005 5.616 5 20 KKBD C1=Cc2nc1c(-c1ccc(-c3ccncc3)cc1)c1ccc([nH]1)c(-c1ccc(-c3ccncc3)cc1)c1nc(c(-c3ccc(-c4ccncc4)cc3)c3ccc([nH]3)c2-c2ccc(-c3ccncc3)cc2)C=C1 150664029 OMTCROJFTVVBGT-UHFFFAOYSA-N 923.096 15.572 5 20 KKBD C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([nH]3)c2-c2ccccc2)C=C1 100289455 KJSLLBYCYPRCCG-UHFFFAOYSA-N 616.728 10.114 5 20 KKBD c1ccc2c(c1)C[C@]13c4c5c6c7c8c9c(c%10c%11c1c1c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c1c1c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c1c1c%11c4c4c%12c5c7c5c8c9c1c45)[C@]63C2 2332241016 TZYBXDCWKXSKPC-OQFFVEAFSA-N 824.812 18.093 5 20 KKBD Cc1cc2ccccc2c2c1op(OC[C@H](C)NC(=O)Nc1ccccc1)oc1c(C)cc3ccccc3c12 106805006 GQUHGIZMJXKJMJ-QFIPXVFZSA-N 536.568 8.852 5 20 KKBD c1ccc2c(c1)C[C@@]13c4c5c6c7c8c9c(c%10c%11c1c1c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c1c1c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c1c1c%11c4c4c%12c5c7c5c8c9c1c45)[C@@]63C2 2332241015 TZYBXDCWKXSKPC-NZTQFBENSA-N 824.812 18.093 5 20 KKBD C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 514375186 LRUMRNGXRPHZMO-KRWDZBQOSA-N 654.693 5.127 5 20 KKBD C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 514293041 QUDGUSLNMJGJKV-OAHLLOKOSA-N 552.554 5.439 5 20 KKBD CCCCCCc1ccc(-n2c(-c3cc(Br)sc3Br)nc3c4ccc(CCCCCC)cc4c4cc(CCCCCC)ccc4c32)cc1 97950278 IGKHNFQJQVKOPX-UHFFFAOYSA-N 786.762 14.954 5 20 KKBD CC[C@H](C)n1c(=O)c2ccc3c4ccc5c(=O)n([C@@H](C)CC)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56 201401333 FATFUZAIRORICT-HOTGVXAUSA-N 502.570 5.905 5 20 KKBD CCCC[C@@H](CC)Cn1c(=O)c2ccc3c4ccc5c(=O)n(C[C@H](CC)CCCC)c(=O)c6cc(Br)c(c7ccc(c1=O)c2c37)c4c56 2325703856 YZYKBMYMJDIUCL-DHIUTWEWSA-N 693.682 9.158 5 20 KKBD CC(C)(C)[S@@](=O)N(Cc1c2ccccc2cc2ccccc12)[C@H](c1ccccc1P(C1CCCCC1)C1CCCCC1)c1cccc2ccccc12 2088642700 VTIOTYZNPLTEMQ-SMTSAFDASA-N 724.007 12.973 5 20 KKBD Cc1ccc(O)c[n+]1/C(C(=S)Nc1ccc(Oc2ccccc2)cc1)=C(/O)c1ccc([N+](=O)[O-])cc1 920484872 ZFKRZMVYJYJHQG-UHFFFAOYSA-O 500.556 6.012 5 20 KKBD O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)cc3[N+](=O)[O-])c([N+](=O)[O-])c2)c1 2048532818 SGXYUGACPSOISY-UHFFFAOYSA-N 572.438 5.297 5 20 KKBD Brc1ccc(S[C@H](c2ccccc2)[C@H](c2ccccc2)N(Cc2ccccc2)p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1 2382215607 UPLGCNGUWDJXHK-KBRGEABDSA-N 788.747 14.772 5 20 KKBD CC[C@@H](C)n1c(=O)c2ccc3c4ccc5c(=O)n([C@H](C)CC)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56 201401370 FATFUZAIRORICT-HZPDHXFCSA-N 502.570 5.905 5 20 KKBD C[C@@H](c1ccccc1)N([C@H](C)c1ccccc1)p1oc2c(-c3c4ccccc4cc4ccccc34)cc3ccccc3c2c2c(o1)c(-c1c3ccccc3cc3ccccc13)cc1ccccc12 208928155 SLNGVBHXWMXLNR-ZRKBJOGQSA-N 892.051 19.004 5 20 KKBD c1cc(-c2cccc3ccccc23)cc(-c2ccc3ccc4ccc(-c5cccc6ccccc56)c5ccc2c3c45)c1 261508114 PVYOCHDXYGTRJE-UHFFFAOYSA-N 530.670 11.891 5 20 KKBD O=c1c2ccc3c4ccc5c(=O)n(CCc6cccs6)c(=O)c6ccc(c7ccc(c(=O)n1CCc1cccs1)c2c37)c4c56 261507776 MFADGMQFBIMTKD-UHFFFAOYSA-N 610.716 6.571 5 20 KKBD CCn1c(S[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 514382748 COVIOOPWQIVDCZ-MRXNPFEDSA-N 542.643 5.042 5 20 KKBD c1ccc(-c2ccccc2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c1 59314506 IPQAVPSRFZSTFY-UHFFFAOYSA-N 614.530 12.245 5 20 KKBD c1ccc2c(c1)c1ccccc1n2-c1cnc2c(ccc3cc(-n4c5ccccc5c5ccccc54)cnc32)c1 90755168 KDAGMMCQENYLIS-UHFFFAOYSA-N 510.600 8.977 5 20 KKBD CC(C)(C)c1cc2c3nc(-c4ccc(C(=O)O)cc4)[nH]c3c3cc(C(C)(C)C)cc4c5[nH]c(-c6ccc(C(=O)O)cc6)nc5c(c1)c2c34 1848350130 NHSRBVGDTMJTJK-UHFFFAOYSA-N 634.736 9.662 5 20 KKBD c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc(-c6ccccc6)c6ccccc56)cc4)c4ccccc34)cc2)cc1 261508540 UJWXNVGRBXQCDG-UHFFFAOYSA-N 608.784 13.481 5 20 KKBD CCCCCC[C@H](CCCC)Cn1c(=O)c2cc(Br)c3c(=O)n(C[C@H](CCCC)CCCCCC)c(=O)c4cc(Br)c(c1=O)c2c43 2332240733 NGMRSRDSJKPEIM-WMPKNSHKSA-N 760.652 10.144 5 20 KKBD Cc1ccc(F)c(NC(=S)/C(=C(/O)c2cccc([N+](=O)[O-])c2)[n+]2ccc(Cc3ccccc3)cc2)c1 744115211 GUQGOPOCQCZOHS-UHFFFAOYSA-O 500.575 6.244 5 20 KKBD CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)n1-c1ccc(OC)cc1)N(C)C 514375916 WRUIFIHYTLAKQN-VBKZILBWSA-N 552.579 5.335 5 20 KKBD CC(C)[C@H]1COC(C(C)(COC(=O)c2ccc3c(=O)c4ccccc4sc3c2)C2=N[C@@H](C(C)C)CO2)=N1 2382215222 SEWRAQQMBCYLOB-FGZHOGPDSA-N 520.651 5.484 5 20 KKBD Oc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 2332240513 WOIGEOBBUMLCCH-UHFFFAOYSA-N 646.750 10.735 5 20 KKBD CC1(C)CCC(C[N+]2([O-])CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1775963168 CICPMKALXAZATM-UHFFFAOYSA-N 884.456 8.624 5 20 KKBD in-vitro C[C@H]1C[C@@H](C)CN(c2nnc(S[C@@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)n2Cc2ccco2)C1 514394155 RLVAHFTZAGYBBA-BBWFWOEESA-N 509.592 5.213 5 20 KKBD COc1cccc(NCc2nnc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2C2CCCCC2)c1 514383380 CTOCPKILQYBHPM-UHFFFAOYSA-N 526.619 5.052 5 20 KKBD COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)C1CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC1)CC2 514403033 PKXMORYNFTWTSJ-HKBQPEDESA-N 654.811 5.239 5 20 KKBD COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)C1CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC1)CC2 514403034 PKXMORYNFTWTSJ-WJOKGBTCSA-N 654.811 5.239 5 20 KKBD O=c1c2ccc3c4ccc5c(=O)n6c7ccccc7nc6c6ccc(c7ccc(c2c37)c2nc3ccccc3n12)c4c56 113445375 HCTHYIRJERPQJA-UHFFFAOYSA-N 536.550 7.241 5 20 KKBD c1ccc([C@H]2N(c3ccccc3)CC34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C824)cc1 2049388989 NBOZJSRJOSFVAF-FYLSDYQUSA-N 915.925 19.556 5 20 KKBD CCCC[C@H](CC)Cn1c2cc(Br)ccc2c2cc3c(cc21)c1ccc(Br)cc1n3C[C@H](CC)CCCC 97950282 AHZAATOCMNMAGQ-PSWAGMNNSA-N 638.532 11.860 5 20 KKBD CC(COC(=O)c1ccc2c(=O)c3ccccc3sc2c1)(C1=N[C@@H](c2ccccc2)CO1)C1=N[C@@H](c2ccccc2)CO1 2382215284 IHCQYLXMTCBTQG-VSGBNLITSA-N 588.685 6.918 5 20 KKBD COc1cccc(NCc2nnc(SCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)n2C2CCCCC2)c1 514384315 NXVJUHZUONCBNN-UHFFFAOYSA-N 521.603 5.655 5 20 KKBD C[C@@H]1C[C@@H](C)CN(c2nnc(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)n2Cc2ccco2)C1 514393809 LAZDPOXZRYAICF-BZUAXINKSA-N 552.579 5.448 5 20 KKBD COc1cccc(NCc2nnc(S[C@@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)n2C2CCCCC2)c1 514299786 IONKPZQIAFCZLP-KRWDZBQOSA-N 510.620 5.432 5 20 KKBD O=[N+]([O-])c1cccc(/C(O)=C(/C(=S)Nc2ccccc2C(F)(F)F)[n+]2ccc3c(c2)CCCC3)c1 916202116 AVMOVIRLCKMUHM-UHFFFAOYSA-O 500.522 6.103 5 20 KKBD O=C(O)CCCC(=O)Nc1cc(Br)c2ccc3c(Br)cc(Br)c4ccc1c2c34 261508790 WXJSSHUGKVOPJZ-UHFFFAOYSA-N 568.059 7.065 5 20 KKBD Oc1c(-c2cc3ccccc3c3ccccc23)ccc2c1C1(CC2)CCc2ccc(-c3cc4ccccc4c4ccccc34)c(O)c21 642771961 YGFMWLSINWYYOU-UHFFFAOYSA-N 604.749 11.223 5 20 KKBD c1ccc2c(-c3cc4c(c5c3op(C3CCCCC3)oc3c(-c6cccc7ccccc67)cc6c(c35)CCCC6)CCCC4)cccc2c1 2382215671 NWCOVVKOSLBVNR-UHFFFAOYSA-N 658.822 14.193 5 20 KKBD COc1cccc(NCc2nnc(SCC(=O)N(C)c3ccc([N+](=O)[O-])cc3)n2C2CCCCC2)c1 514405663 XDIBJJITRSEPGU-UHFFFAOYSA-N 510.620 5.067 5 20 KKBD C[C@H]1C[C@@H](C)CN(c2nnc(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)n2Cc2ccco2)C1 514393812 LAZDPOXZRYAICF-XHSDSOJGSA-N 552.579 5.448 5 20 KKBD O=c1c2ccc3c4ccc5c(=O)n(CCc6c(Cl)cccc6Cl)c(=O)c6ccc(c7ccc(c(=O)n1CCc1c(Cl)cccc1Cl)c2c37)c4c56 261507371 HVHBMKIDXKOPML-UHFFFAOYSA-N 736.438 9.062 5 20 KKBD O=C(O)CCCCCOc1cc(C(=O)c2ccc3ccc4cccc5ccc2c3c45)cc(C(=O)c2ccc3ccc4cccc5ccc2c3c45)c1 1857791390 SODXRQXEURRJGP-UHFFFAOYSA-N 664.757 10.967 5 20 KKBD Nc1ccc(-c2cc(-c3ccc(C=O)cc3)c3ccc4c(-c5ccc(N)cc5)cc(-c5ccc(C=O)cc5)c5ccc2c3c45)cc1 2048532671 CMNFDXWEKHRHTH-UHFFFAOYSA-N 592.698 10.041 5 20 KKBD c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6ccc7ccccc7c6)cc5)c5ccccc45)cc3)ccc2c1 145420070 XRQSFABSPWIAFE-UHFFFAOYSA-N 582.746 12.967 5 20 KKBD Cc1csc(Sc2ccc(C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)cc2[N+](=O)[O-])n1 33232601 NCZZJAZZBZVNNP-IBGZPJMESA-N 500.005 5.417 5 20 KKBD C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 514382715 BDFLDLWWELQWIK-INIZCTEOSA-N 559.574 6.084 5 20 KKBD CO[C@@H](C)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)C(C)=C3[C@H](C)O 2048532558 HWEFINLVIQZVMZ-SFTDATJTSA-N 612.727 6.763 5 20 KKBD Cc1cc(C(C)(C)C)c2op(OCP3[C@H](c4ccccc4)CC[C@H]3c3ccccc3)oc3c(C(C)(C)C)cc(C)c(C)c3c2c1C 200149645 VHDUDCHTDZHIKW-PXLJZGITSA-N 652.796 13.263 5 20 KKBD in-vitro Cc1ccc(S(=O)(=O)O)c(C)c1/N=c1\ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(Nc4c(C)cccc4C)cc3oc-2c1 1857788257 IYNIIYFBGXOOAY-AUGOTPMTSA-N 654.766 7.908 5 20 KKBD CCCC[C@@H](CC)Cn1c2cc(Br)ccc2c2cc3c(cc21)c1ccc(Br)cc1n3C[C@H](CC)CCCC 97950284 AHZAATOCMNMAGQ-DNQXCXABSA-N 638.532 11.860 5 20 KKBD C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 514303901 QGYAASHVBUCPCO-INIZCTEOSA-N 534.564 5.300 5 20 KKBD c1ccc2c(c1)c1ccccc1n2-c1ccnc2c1ccc1c(-n3c4ccccc4c4ccccc43)ccnc12 95830623 ZEPNEZBNLFFDDA-UHFFFAOYSA-N 510.600 8.977 5 20 KKBD Cc1ccc(NC(=O)[C@H](Sc2nnc(N3CCCCC3)n2C[C@@H]2CCCO2)c2ccccc2)c([N+](=O)[O-])c1 514402904 HAEVDNKZTFNYFI-XUZZJYLKSA-N 536.658 5.136 5 20 KKBD CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)n1-c1ccc(OC)cc1)N(C)C 514375915 WRUIFIHYTLAKQN-JLTOFOAXSA-N 552.579 5.335 5 20 KKBD Nc1cc(-c2cc(-c3ccc(C(=O)O)c(N)c3)c3ccc4c(-c5ccc(C(=O)O)c(N)c5)cc(-c5ccc(C(=O)O)c(N)c5)c5ccc2c3c54)ccc1C(=O)O 2048532824 TXHGYDRHZAPEJD-UHFFFAOYSA-N 742.744 8.374 5 20 KKBD O=C(O)c1ccc(-c2nc3cc4nc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)nc4cc3nc2-c2ccc(C(=O)O)cc2)cc1 2048532657 BBMPHLZUTCPFIZ-UHFFFAOYSA-N 662.614 7.034 5 20 KKBD C1=C[C@H]2N=C(c3ccccc3)N(c3ccc(-c4c5ccccc5c(-c5ccc(-n6c(-c7ccccc7)nc7ccccc76)cc5)c5ccccc45)cc3)[C@@H]2C=C1 1875251955 NYFBTQNUWADQMN-MAHDSEGOSA-N 716.888 12.463 5 20 KKBD Cc1ccc(O)c[n+]1/C(C(=S)Nc1ccc(Oc2ccccc2)cc1)=C(/O)c1cccc([N+](=O)[O-])c1 920484867 YSBDXRRAIBPIIM-UHFFFAOYSA-O 500.556 6.012 5 20 KKBD CC(COC(=O)c1ccc2c(=O)c3ccccc3sc2c1)(C1=N[C@@H](C(C)(C)C)CO1)C1=N[C@@H](C(C)(C)C)CO1 2382215209 KSILFFHQSZWFNV-DNQXCXABSA-N 548.705 6.265 5 20 KKBD c1ccc([C@@H]2N(c3ccccc3)CC34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C824)cc1 2049388990 NBOZJSRJOSFVAF-ZHEPMXRTSA-N 915.925 19.556 5 20 KKBD Cc1cc(C(C)(C)C)c2op(-c3ccccc3P3[C@@]4(C)C[C@@]5(C)O[C@]3(C)C[C@@](C)(O4)O5)oc3c(C(C)(C)C)cc(C)c(C)c3c2c1C 1988187904 HFYKJXNREWYVRA-WESAGZJESA-N 674.799 11.951 5 20 KKBD c1ccc(-c2ccc3c(-c4ccc5ccccc5c4)c4cc(-c5ccccc5)ccc4c(-c4ccc5ccccc5c4)c3c2)cc1 202504605 DFRBHDAIPDVXOP-UHFFFAOYSA-N 582.746 12.967 5 20 KKBD Cc1ccc(NC(=O)[C@@H](Sc2nnc(N3CCCCC3)n2C[C@H]2CCCO2)c2ccccc2)c([N+](=O)[O-])c1 514402901 HAEVDNKZTFNYFI-QPPBQGQZSA-N 536.658 5.136 5 20 KKBD c1ccc2c(c1)c1ccccc1c1cc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-n4c5ccccc5c5ccccc54)c3)ccc21 2332240854 KEJSBSWTDDGGGM-UHFFFAOYSA-N 695.865 15.037 5 20 KKBD C[C@@H]1CN(p2oc3c(-c4ccccc4)cc4c(c3c3c5c(cc(-c6ccccc6)c3o2)CCCC5)CCCC4)C[C@@H](C)O1 2382215226 UUSARZMLDNTJKD-CLJLJLNGSA-N 589.716 10.127 5 20 KKBD c1ccc2c(c1)Oc1ccccc1C21c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21 1525713285 PSDGMZDVXBWBTN-UHFFFAOYSA-N 732.882 15.284 5 20 KKBD C[C@H]1C[C@H](C)CN(p2oc3c(-c4ccccc4)cc4c(c3c3c5c(cc(-c6ccccc6)c3o2)CCCC5)CCCC4)C1 2382215191 FPUBWLADUXLZHR-SVBPBHIXSA-N 587.744 10.996 5 20 KKBD C[Sn](C)(C)c1cc2sc3c4sc([Sn](C)(C)C)cc4sc3c2s1 1988178559 AALBFWIQZHNHOG-UHFFFAOYSA-N 578.026 6.483 5 20 KKBD CCCC[C@@H](CC)Cn1c(=O)c2cc(N(CCSCC)CCSCC)c3c(=O)n(C[C@H](CC)CCCC)c(=O)c4cc(N(CCSCC)CCSCC)c(c1=O)c2c43 1848350108 GPWVGDLQKZLXGR-KKLWWLSJSA-N 873.374 10.124 5 20 KKBD COc1cccc(NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)n2C2CCCCC2)c1 514299822 JFVZQSRIJGBIIF-UHFFFAOYSA-N 564.590 6.062 5 20 KKBD COc1cc(C(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] 514391562 LJDAUEWUQFMZIZ-SFHVURJKSA-N 525.993 5.387 5 20 KKBD CCCC[C@H](CC)Cn1c2cc(Br)ccc2c2cc3c(cc21)c1ccc(Br)cc1n3C[C@@H](CC)CCCC 97950283 AHZAATOCMNMAGQ-ZEQRLZLVSA-N 638.532 11.860 5 20 KKBD Cc1cccc([N+](=O)[O-])c1NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F 514293536 VPPBNXJJGFNBDH-UHFFFAOYSA-N 534.564 5.219 5 20 KKBD Brc1ccc(S[C@H](c2ccccc2)[C@H](c2ccccc2)N(Cc2ccccc2)p2oc3c(-c4ccccc4)cc4ccccc4c3c3c(o2)c(-c2ccccc2)cc2ccccc23)cc1 2382215327 POCCKZRATNXIDW-RQDNPVJMSA-N 940.943 18.106 5 20 KKBD CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)n1-c1ccc(OC)cc1)N(C)C 514375917 WRUIFIHYTLAKQN-VLIAUNLRSA-N 552.579 5.335 5 20 KKBD Brc1ccc(S[C@H](c2ccccc2)[C@H](c2ccccc2)N(CC2CCCCC2)p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1 2332241247 VCPAMIGVCLUQIS-KBRGEABDSA-N 794.795 15.152 5 20 KKBD C[C@@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 36859551 DBTVPZAFNLVCTI-CQSZACIVSA-N 500.005 5.736 5 20 KKBD C1=Cc2nc1c(-c1cn[nH]c1)c1ccc([nH]1)c(-c1cn[nH]c1)c1nc(c(-c3cn[nH]c3)c3ccc([nH]3)c2-c2cn[nH]c2)C=C1 2048532838 VQSGWNLFZQONHW-UHFFFAOYSA-N 574.612 6.216 5 20 KKBD c1cnc2c(c1)ccc1cc(-c3c4ccccc4c(-c4cnc5c(ccc6cccnc65)c4)c4ccccc34)cnc12 2171559373 ZINPDWAFTHXRHO-UHFFFAOYSA-N 534.622 9.520 5 20 KKBD O=C(CSc1ccccc1C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)NC12CC3CC(CC(C3)C1)C2 514403328 SYOWKSIGTMJMFY-UHFFFAOYSA-N 612.755 5.314 5 20 KKBD O=[N+]([O-])c1ccc(-c2ccc3c4c2OP(=O)(O)Oc2c(-c5ccc([N+](=O)[O-])cc5)ccc5c2C4(CC3)CC5)cc1 1857776006 QYBTZPDSYYFWGM-UHFFFAOYSA-N 556.467 6.887 5 20 KKBD C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 514293034 QUDGUSLNMJGJKV-HNNXBMFYSA-N 552.554 5.439 5 20 KKBD O=C(c1c2c(nc3ccccc13)/C(=C/c1ccc([N+](=O)[O-])cc1)CCC2)N1CCC(C(=O)N2CCCC2)CC1 514393424 ANARBAPFBBVEOF-BSYVCWPDSA-N 524.621 5.495 5 20 KKBD c1ccc(CN(Cc2ccccc2)p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1 136596229 HITDZMPWIDJVAF-UHFFFAOYSA-N 511.561 9.935 5 20 KKBD c1ccc2cc(-c3ccc4c5cccc6c(-c7ccc8ccccc8c7)ccc(c7cccc3c74)c65)ccc2c1 118642790 WVEOTOUYEMTBJP-UHFFFAOYSA-N 504.632 11.378 5 20 KKBD Oc1c(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc2ccccc2c1-c1c(O)c(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc2ccccc12 2048541397 IBUGPPSDETZWFQ-UHFFFAOYSA-N 790.962 16.352 5 20 KKBD O=C(OC[C@H]1O[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 2171560580 CFQWQWYPCZUOBT-FDPJKMPCSA-N 925.681 5.643 5 20 KKBD C[C@@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl 17758105 LRHGJKNKGMMINC-CQSZACIVSA-N 500.005 5.601 5 20 KKBD C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)CC1 136310000 DZHWYXCUXNAHCI-UHFFFAOYSA-N 616.768 10.938 5 20 KKBD c1ccc2c(c1)C[C@]13c4c5c6c7c8c9c(c%10c%11c1c1c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c1c1c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c1c1c%11c4c4c%12c5c7c5c8c9c1c45)[C@@]63C2 2332241014 TZYBXDCWKXSKPC-NBHUNHBSSA-N 824.812 18.093 5 20 KKBD c1cc(-c2cccc3ccccc23)cc(-c2c3ccccc3c(-c3ccc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc3)c3ccccc23)c1 261508619 VISIQMYKSMFEKC-UHFFFAOYSA-N 658.844 14.634 5 20 KKBD CO[C@@H](C)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)C(C)=C3[C@@H](C)O 2048532557 HWEFINLVIQZVMZ-RTWAWAEBSA-N 612.727 6.763 5 20 KKBD O=[P@]1(O)Oc2c(-c3ccc4c5c6c(ccc35)C=CCC6=CC4)cc3ccccc3c2-c2c(c(-c3ccc4ccc5cccc6ccc3c4c56)cc3ccccc23)O1 2048541380 ZOBJVMMFVMAXML-UHFFFAOYSA-N 750.790 14.273 5 20 KKBD O=[N+]([O-])c1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)ccn1 2048528794 AURLAHXEHOEQMJ-UHFFFAOYSA-N 533.591 7.395 5 20 KKBD O=Cc1ccc(-c2cc(Br)c3ccc4c(-c5ccc(C=O)cc5)cc(Br)c5ccc2c3c54)cc1 2332240460 DITDMFDMVGSRLM-UHFFFAOYSA-N 568.264 9.068 5 20 KKBD C[C@@H](c1ccccc1)N([C@@H](C)c1ccccc1)p1oc2c(C(c3ccccc3)c3ccccc3)cc3ccccc3c2c2c(o1)c(C(c1ccccc1)c1ccccc1)cc1ccccc12 2382215636 AXCWTWFZLAQFFR-CXNSMIOJSA-N 872.061 17.417 5 20 KKBD CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C 216184703 OWLFSKSWRVPZBH-HKBQPEDESA-N 809.011 5.120 5 20 KKBD CC(COC(=O)c1ccc2c(=O)c3ccccc3sc2c1)(C1=N[C@@H]2c3ccccc3C[C@@H]2O1)C1=N[C@@H]2c3ccccc3C[C@@H]2O1 2382215324 OSTIEOYWNXOXMU-DSOCELCXSA-N 612.707 6.767 5 20 KKBD c1cnc2c(c1)cc(-c1cc(-c3cc4cccnc4c4ncccc34)cc(-c3cc4cccnc4c4ncccc34)c1)c1cccnc12 138059276 DEYHZYIPSXJFEO-UHFFFAOYSA-N 612.696 9.977 5 20 KKBD C[C@H](Sc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 514393810 LAZDPOXZRYAICF-OAGGEKHMSA-N 552.579 5.448 5 20 KKBD Brc1ccc(S[C@H](c2ccccc2)[C@H](c2ccccc2)N(Cc2ccccc2)p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1 2382215361 UPLGCNGUWDJXHK-KBRGEABDSA-N 788.747 14.772 5 20 KKBD CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CC)C(C)=C4CCC(=O)OC)c(CCC(=O)OC)c3C 100425484 ZFIHIKPPYUJJFP-UHFFFAOYSA-N 594.756 7.824 5 20 KKBD CCCC[C@H](CC)Cn1c(=O)c2cc(N(CCOC(C)=O)CCOC(C)=O)c3c(=O)n(C[C@@H](CC)CCCC)c(=O)c4cc(N(CCOC(C)=O)CCOC(C)=O)c(c1=O)c2c43 1848350023 TUOCJUMQMMKHDW-HEVIKAOCSA-N 865.034 5.364 5 20 KKBD O=P1(O)Oc2c(-c3c4ccccc4cc4ccccc34)ccc3c2C2(CC3)CCc3ccc(-c4c5ccccc5cc5ccccc45)c(c32)O1 200436162 WENXQTHVGGBQMN-UHFFFAOYSA-N 666.713 11.684 5 20 KKBD Oc1c(-c2ccc3ccc4cccc5ccc2c3c45)cc2ccccc2c1-c1c(O)c(-c2ccc3ccc4cccc5ccc2c3c45)cc2ccccc12 1772768988 WZMZAWXVJLOUOM-UHFFFAOYSA-N 686.810 14.200 5 20 KKBD c1ccc(-c2ccc(-c3c4cc5ccccc5cc4c(-c4ccc(-c5ccccc5)cc4)c4cc5ccccc5cc34)cc2)cc1 169723697 PZPCFCMBWVLRFR-UHFFFAOYSA-N 582.746 12.967 5 20 KKBD COc1cc2c3cc1Oc1cc(ccc1O)C[C@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CC[N+]1(C)C 14953564 JFJZZMVDLULRGK-WDYNHAJCSA-O 609.743 6.701 5 20 KKBD in-vitro Oc1ccc(-c2c3nc(c(-c4ccc(O)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 1848350105 GPOTYVNGIGIYQA-UHFFFAOYSA-N 646.750 10.735 5 20 KKBD CC(C)(C)OC(=O)Nc1nnc(-c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)c([N+](=O)[O-])c2)s1 102239807 MROUMXXWOWRNTK-UHFFFAOYSA-N 549.575 6.863 5 20 KKBD COc1cc(C(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] 514391558 LJDAUEWUQFMZIZ-GOSISDBHSA-N 525.993 5.387 5 20 KKBD Cc1ccc(/C(O)=C(/C(=S)N[C@H]2C[C@H]3CC[C@H]2C3)[n+]2ccc(Cc3ccccc3)cc2)cc1[N+](=O)[O-] 912844574 QKQQSUUXMVZWJH-LSQMVHIFSA-O 500.644 5.771 5 20 KKBD CCCC[C@H](CC)Cn1c(=O)c2cc(N(CCSCC)CCSCC)c3c(=O)n(C[C@@H](CC)CCCC)c(=O)c4cc(N(CCSCC)CCSCC)c(c1=O)c2c43 1848350107 GPWVGDLQKZLXGR-HEVIKAOCSA-N 873.374 10.124 5 20 KKBD COc1cccc(NCc2nnc(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)n2C2CCCCC2)c1 514383032 BGSMXNYQQHNDNX-MRXNPFEDSA-N 545.065 6.085 5 20 KKBD CC(C)(C)c1cc2c(Br)cc3c(Br)cc(Br)c4cc(Br)c(c1)c2c34 1975718101 UQFXKMSKVQTOCQ-UHFFFAOYSA-N 573.948 8.932 5 20 KKBD C[C@@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 17757937 UGYZEGBMASYYKQ-CQSZACIVSA-N 500.005 5.601 5 20 KKBD O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 2332240067 JAEGOGFUSJQQSR-UHFFFAOYSA-N 502.910 6.117 5 20 KKBD C[C@@H](COp1oc2c([Si](C)(C)C)cc3ccccc3c2c2c(o1)c([Si](C)(C)C)cc1ccccc12)NC(=O)Nc1ccccc1 642813672 PHSUTVKYSIIYRJ-DEOSSOPVSA-N 652.880 9.326 5 20 KKBD Cc1ccc(/C(O)=C(/C(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)[n+]2ccc(Cc3ccccc3)cc2)cc1[N+](=O)[O-] 912844575 QKQQSUUXMVZWJH-SONWIMMPSA-O 500.644 5.771 5 20 KKBD CCc1cccc[n+]1/C(C(=S)Nc1ccc2c(c1)OC(F)(F)O2)=C(/O)c1ccc(C)c([N+](=O)[O-])c1 920397349 TWZHDFCLXQXDQM-UHFFFAOYSA-O 500.503 5.398 5 20 KKBD C[C@@H](c1ccccc1)N(C(c1ccccc1)c1ccccc1)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1 2382215181 BLAZGCLDBUNPJO-LJAQVGFWSA-N 601.686 12.085 5 20 KKBD c1ccc2cc3c(cc2c1)oc1ccc(-c2c4ccccc4c(-c4cccc5ccccc45)c4ccccc24)cc13 219598558 NKSBYKAHDLSFDF-UHFFFAOYSA-N 520.631 11.533 5 20 KKBD COc1cccc(NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C2CCCCC2)c1 514299470 GRZUMIWOOIUYBR-UHFFFAOYSA-N 510.620 5.351 5 20 KKBD C1=Cc2nc1c(-c1ccccc1-c1ccsc1)c1ccc([nH]1)c(-c1ccccc1-c1ccsc1)c1nc(c(-c3ccccc3-c3ccsc3)c3ccc([nH]3)c2-c2ccccc2-c2ccsc2)C=C1 2332240508 TYSWNPONLFYLGK-UHFFFAOYSA-N 943.260 18.238 5 20 KKBD Cc1ccc(NC(=O)[C@@H](Sc2nnc(N3CCCCC3)n2C[C@@H]2CCCO2)c2ccccc2)c([N+](=O)[O-])c1 514402903 HAEVDNKZTFNYFI-URXFXBBRSA-N 536.658 5.136 5 20 KKBD CCCC[C@H](CC)Cn1c(=O)c2ccc3c4ccc5c(=O)n(C[C@H](CC)CCCC)c(=O)c6ccc(c7c(Br)cc(c1=O)c2c37)c4c56 2325703858 YZYKBMYMJDIUCL-PKTZIBPZSA-N 693.682 9.158 5 20 KKBD CCCCCC[C@@H](CCCC)Cn1c(=O)c2cc(Br)c3c(=O)n(C[C@H](CCCC)CCCCCC)c(=O)c4cc(Br)c(c1=O)c2c43 2332240731 NGMRSRDSJKPEIM-CLJLJLNGSA-N 760.652 10.144 5 20 KKBD O=[N+]([O-])c1cccc(/C(O)=C(/C(=S)Nc2cccc(C(F)(F)F)c2)[n+]2ccc3c(c2)CCCC3)c1 916202241 ORJCUPHCBIWQLD-UHFFFAOYSA-O 500.522 6.103 5 20 KKBD O=C(c1c2c(nc3ccccc13)/C(=C\c1ccc([N+](=O)[O-])cc1)CCC2)N1CCC(C(=O)N2CCCC2)CC1 514393423 ANARBAPFBBVEOF-ATJXCDBQSA-N 524.621 5.495 5 20 KKBD C[C@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl 17758108 LRHGJKNKGMMINC-AWEZNQCLSA-N 500.005 5.601 5 20 KKBD C[C@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 36859549 DBTVPZAFNLVCTI-AWEZNQCLSA-N 500.005 5.736 5 20 KKBD Cc1ccc2c(-c3ccc(-c4cccc5ccccc45)cc3)c3ccccc3c(-c3ccc(-c4cccc5ccccc45)cc3)c2c1 261508306 RGFLEMYYJPDJOV-UHFFFAOYSA-N 596.773 13.276 5 20 KKBD COc1ccc([C@@H]2CCCN2C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1OC 514394031 GGWYRGBJFJSIKA-IBGZPJMESA-N 507.509 5.211 5 20 KKBD O=P1(O)Oc2c(-c3ccc4ccc5cccc6ccc3c4c56)ccc3c2C2(CC3)CCc3ccc(-c4ccc5ccc6cccc7ccc4c5c67)c(c32)O1 2048541377 SNBDKEGWJWLASS-UHFFFAOYSA-N 714.757 12.866 5 20 KKBD COC(=O)c1ccc(-c2cc(-c3ccc(C(=O)OC)cc3)cc(-c3c4ccccc4c(-c4cc(-c5ccc(C(=O)OC)cc5)cc(-c5ccc(C(=O)OC)cc5)c4)c4ccccc34)c2)cc1 2048537014 PRCHDYXXERQQPG-UHFFFAOYSA-N 866.966 13.141 5 20 KKBD Cc1ccc(N(c2ccc(C)c3ccccc23)c2c3ccccc3c(-c3c4ccccc4c(N(c4ccc(C)cc4)c4ccc(C)c5ccccc45)c4ccccc34)c3ccccc23)cc1 261507735 LQCFQPXIFXUSJY-UHFFFAOYSA-N 845.102 18.446 5 20 KKBD Cc1ccc(NC(=O)[C@H](Sc2nnc(N3CCCCC3)n2C[C@H]2CCCO2)c2ccccc2)c([N+](=O)[O-])c1 514402905 HAEVDNKZTFNYFI-ZJSXRUAMSA-N 536.658 5.136 5 20 KKBD CC1CCN(c2nnc(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)n2Cc2ccco2)CC1 514393431 AURHOGKSVAJSLQ-HNNXBMFYSA-N 538.552 5.202 5 20 KKBD CCCCCCC1(CCCCCC)c2cc(-c3c4ccccc4c(-c4c5ccccc5cc5ccccc45)c4ccccc34)ccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21 261507554 JUADPKAEPWZELR-UHFFFAOYSA-N 887.223 20.405 5 20 KKBD C[C@@H]1C[C@@H](C)CN(c2nnc(S[C@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)n2Cc2ccco2)C1 514394156 RLVAHFTZAGYBBA-BRWVUGGUSA-N 509.592 5.213 5 20 KKBD C[C@H](c1cccc2ccccc12)N([C@H](C)c1cccc2ccccc12)p1oc2c(c(-c3ccccc3)cc3ccc4ccccc4c32)c2c(-c3ccccc3)cc3ccc4ccccc4c3c2o1 2332241212 FGKYEJOPSSQXIZ-NCRNUEESSA-N 892.051 19.004 5 20 KKBD COC(=O)c1sc(Nc2cc(CN3CCN(C)CC3)ccc2[N+](=O)[O-])cc1O[C@H](C)c1ccccc1C(F)(F)F 140181746 MUWICTLEEWSZMX-QGZVFWFLSA-N 578.613 6.093 5 20 KKBD COc1ccc(-c2nnc(SCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)n2C2CCCCC2)cc1OC 514375246 NNLIEZVZKSZELB-UHFFFAOYSA-N 522.587 5.718 5 20 KKBD COC(=O)CCCCCC1(c2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C713 2332240986 NWAPUGWLGJZQEP-UHFFFAOYSA-N 938.956 19.369 5 20 KKBD O=C(O)c1ccc(-c2cccc(-c3ccc(C(=O)O)c(-c4c5ccccc5c(-c5cc(-c6cccc(-c7ccc(C(=O)O)cc7)c6)ccc5C(=O)O)c5ccccc45)c3)c2)cc1 642881175 FCFWETFMNTVATB-UHFFFAOYSA-N 810.858 12.788 5 20 KKBD CO[C@H](C)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)C(C)=C3[C@@H](C)O 2048532556 HWEFINLVIQZVMZ-NHCUHLMSSA-N 612.727 6.763 5 20 KKBD O=[N+]([O-])c1ccc(/C(O)=C(/C(=S)Nc2ccccc2C(F)(F)F)[n+]2ccc3c(c2)CCCC3)cc1 916202360 XXIASGUHLBYQKK-UHFFFAOYSA-O 500.522 6.103 5 20 KKBD CC(C)(C)c1cc(-c2c3nc(cc4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1 161673188 FTTNWGZMCSXQEH-UHFFFAOYSA-N 686.988 13.180 5 20 KKBD CCc1cc[n+](/C(C(=S)Nc2ccc3c(c2)OC(F)(F)O3)=C(/O)c2ccc(C)c([N+](=O)[O-])c2)cc1 920394291 MCYFDNIQDRCUAT-UHFFFAOYSA-O 500.503 5.398 5 20 KKBD C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 514382716 BDFLDLWWELQWIK-MRXNPFEDSA-N 559.574 6.084 5 20 KKBD COc1ccc(C[C@@H](C)N(C(c2ccccc2)c2ccccc2)p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1 2382215178 AMWOXZFKTVOHCB-SSEXGKCCSA-N 645.739 11.964 5 20 KKBD O=[N+]([O-])c1ccc(/C(O)=C(/C(=S)Nc2cccc(C(F)(F)F)c2)[n+]2ccc3c(c2)CCCC3)cc1 916202140 FBUXVNUVWDTGIV-UHFFFAOYSA-O 500.522 6.103 5 20 KKBD COc1ccccc1-c1c(P(C2CCCCC2)C2CCCCC2)c2c3ccccc3c1c1ccccc12 642772171 VXBZYFICQOYTSH-UHFFFAOYSA-N 504.654 10.032 5 20 KKBD COc1ccc(C[C@H](C)N(C(c2ccccc2)c2ccccc2)p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1 2382215177 AMWOXZFKTVOHCB-PMERELPUSA-N 645.739 11.964 5 20 KKBD Cc1cccc(C(C)C)c1NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1 514293880 ZGZJQSWBQUZNGB-UHFFFAOYSA-N 528.675 5.056 5 20 KKBD CCCC[C@H](CC)Cn1c(=O)c2cc(N(CCSCC)CCSCC)c3c(=O)n(C[C@H](CC)CCCC)c(=O)c4cc(N(CCSCC)CCSCC)c(c1=O)c2c43 1848350106 GPWVGDLQKZLXGR-AQOUDTPCSA-N 873.374 10.124 5 20 KKBD Brc1cccc2cc3c(-c4cccc5cc6c(Br)cccc6cc45)cccc3cc12 91301434 DSZZHIUPTWLAAO-UHFFFAOYSA-N 512.244 9.491 5 20 KKBD COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)C1CCN(c3ccccc3[N+](=O)[O-])CC1)CC2 514293173 REMYLTVJFZSISZ-SANMLTNESA-N 507.612 5.064 5 20 KKBD c1ccc([C@@H]2OC(c3cccc4cc5cccc(C6=N[C@H](c7ccccc7)[C@H](c7ccccc7)O6)c5nc34)=N[C@@H]2c2ccccc2)cc1 1988188117 VHIZGKIBIALNOE-BHTPUMDESA-N 621.740 9.907 5 20 KKBD CN(C(c1cccc2ccccc12)c1cccc2ccccc12)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1 2332241216 GWHGHJRGWMFBCF-UHFFFAOYSA-N 611.681 12.260 5 20 KKBD CCCC[C@H](CC)Cn1c(=O)c2ccc3c4ccc5c(=O)n(C[C@@H](CC)CCCC)c(=O)c6cc(Br)c(c7ccc(c1=O)c2c37)c4c56 2325703857 YZYKBMYMJDIUCL-GOTSBHOMSA-N 693.682 9.158 5 20 KKBD COc1cccc(NCc2nnc(S[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)n2C2CCCCC2)c1 514299787 IONKPZQIAFCZLP-QGZVFWFLSA-N 510.620 5.432 5 20 KKBD Cc1sc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)n(C(C)C)c(=O)c2c1C 514376694 PVAQNWOHVRWOAD-UHFFFAOYSA-N 500.524 5.314 5 20 KKBD COc1cccc(NCc2nnc(SCC(=O)Nc3c(Br)cc([N+](=O)[O-])cc3Br)n2C2CCCCC2)c1 514301296 YKFCLLAMFNZNJX-UHFFFAOYSA-N 654.385 6.568 5 20 KKBD O=C(O)c1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(cc5ccc2[nH]5)CC4)C=C3)cc1 2332240455 CBVQSEUHYNZAIB-UHFFFAOYSA-N 552.590 7.001 5 20 KKBD c1cc2cc3cc4cc5cc6ccc7ccc8c9cccc%10cc%11cc%12cc%13cc%14ccc%15ccc%16c(c1)c2c1c3c2c4c3c5c4c6c7c8c5c(c%109)c%11c6c%12c7c%13c8c%14c%15c%16c1c8c2c7c3c6c45 2382215042 NKCQOMNXKNNURM-UHFFFAOYSA-N 838.924 19.777 5 20 KKBD c1ccc(-c2ccc3c(-c4cccc5ccccc45)c4ccccc4c(-c4ccc(-c5cccc6ccccc56)cc4)c3c2)cc1 202079051 PCAKJBQIVOFEHK-UHFFFAOYSA-N 582.746 12.967 5 20 KKBD Brc1ccc(S[C@H](c2ccccc2)[C@H](c2ccccc2)N(Cc2ccccc2)p2oc3ccc4c(c3c3c5c(ccc3o2)CCCC5)CCCC4)cc1 2382215348 RTBQNAGJIJRYRM-KBRGEABDSA-N 796.811 14.223 5 20 KKBD C[S@](=O)c1cc2ccc3cccc4ccc(c1-c1cc5ccc(N(c6ccccc6)c6ccccc6)cc5s1)c2c34 2332241142 QJMZHRWCVJHRLF-RWYGWLOXSA-N 563.747 10.673 5 20 KKBD COCCN(C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 514385151 ZVVBFGWUFVOZQP-UHFFFAOYSA-N 552.682 5.236 5 20 KKBD O=Cc1cccc(-c2cc(-c3cccc(C=O)c3)c3ccc4c(-c5cccc(C=O)c5)cc(-c5cccc(C=O)c5)c5ccc2c3c54)c1 2048532704 HUPFHYDSBQKLSK-UHFFFAOYSA-N 618.688 10.502 5 20 KKBD C[N+](C)(C)CCO[P@](=O)(O)OCCCCCCCCCCCCCCCCCCc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1 198083138 MOFPGNQNEMXVDS-UHFFFAOYSA-O 702.697 9.761 5 20 KKBD Cc1ccc(F)c(NC(=S)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc(Cc3ccccc3)cc2)c1 744115207 GRSRWVDRNWHNGY-UHFFFAOYSA-O 500.575 6.244 5 20 KKBD O=C(c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1)N1CCC(C(=O)N2CCCCC2)CC1 514296431 LOXBSQUEEWUPML-UHFFFAOYSA-N 510.641 5.220 5 20 KKBD c1ccc(-n2c3ccccc3c3cc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)ccc32)cc1 146649068 NGEYDNXLDKBAMZ-UHFFFAOYSA-N 545.685 11.577 5 20 KKBD C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 514303902 QGYAASHVBUCPCO-MRXNPFEDSA-N 534.564 5.300 5 20 KKBD Brc1ccc2c(c1)n(-c1ccccc1)c1c3ccc(Br)cc3n(-c3ccccc3)c21 261507603 KDOMDXSWJBDKGK-UHFFFAOYSA-N 516.236 8.253 5 20 KKBD Cc1nc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n(CC(C)C)c1C 514405124 PXGMKJFEEOXJNK-UHFFFAOYSA-N 520.247 5.320 5 20 KKBD Cc1csc(N(C(=O)C2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC2)c2ccccc2)n1 514296881 RHDQFZBLKUVOIB-UHFFFAOYSA-N 569.709 5.116 5 20 KKBD O=P1(NS(=O)(=O)C(F)(F)F)Oc2c(-c3c4ccccc4cc4ccccc34)ccc3c2C2(CC3)CCc3ccc(-c4c5ccccc5cc5ccccc45)c(c32)O1 2382215565 IWVLFUMNFOGDJR-UHFFFAOYSA-N 797.791 12.130 5 20 KKBD C1=C[C@@H]2N=C(c3ccccc3)N(c3ccc(-c4c5ccccc5c(-c5ccc(-n6c(-c7ccccc7)nc7ccccc76)cc5)c5ccccc45)cc3)[C@@H]2C=C1 1875251954 NYFBTQNUWADQMN-FKZRRJFFSA-N 716.888 12.463 5 20 KKBD C[C@@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl 36794898 UTKYCCCOSKTERD-CQSZACIVSA-N 500.005 5.736 5 20 KKBD CC[N+]1=C(/C=C/C2=C3Oc4cc(OS(=O)(=O)c5ccc([N+](=O)[O-])cc5[N+](=O)[O-])ccc4C=C3CCC2)C(C)(C)c2ccccc21 2048518084 KTHIAIYIMVUCGI-GHRIWEEISA-N 628.683 7.137 5 20 KKBD CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1 156876125 AQVQTKKOMSVMPM-UHFFFAOYSA-N 838.962 17.435 5 20 KKBD c1cc(-c2cccc3ccccc23)cc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc7ccccc67)cc5)c5ccc2c3c45)c1 213740334 CZJMWTPOLPTHFB-UHFFFAOYSA-N 606.768 13.558 5 20 KKBD Nc1cc(C(=O)O)ccc1-c1cc(-c2ccc(C(=O)O)cc2N)c2ccc3c(-c4ccc(C(=O)O)cc4N)cc(-c4ccc(C(=O)O)cc4N)c4ccc1c2c43 2048532813 RSPCAUZRMTXSQD-UHFFFAOYSA-N 742.744 8.374 5 20 KKBD Brc1ccc(S[C@@H](c2ccccc2)[C@@H](c2ccccc2)N(CC2CCCCC2)p2oc3c(-c4ccccc4)cc4ccccc4c3c3c(o2)c(-c2ccccc2)cc2ccccc23)cc1 2382215583 NLHTZMLZEKRZNA-KGWSWUGWSA-N 946.991 18.486 5 20 KKBD CCn1c(S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 514382747 COVIOOPWQIVDCZ-INIZCTEOSA-N 542.643 5.042 5 20 KKBD C[C@@H]1C[C@@H](C)CN(p2oc3c(-c4ccccc4)cc4c(c3c3c5c(cc(-c6ccccc6)c3o2)CCCC5)CCCC4)C1 2382215189 FPUBWLADUXLZHR-KAYWLYCHSA-N 587.744 10.996 5 20 KKBD CC(C)(C)OC(=O)C[C@H]1C[C@@H](c2cc3c(C4CC4)nc4ccccc4c3c3ccc(F)cc23)OC(C)(C)O1 2048529059 DFDFBBLFEACPFE-HRFSGMKKSA-N 515.625 7.872 5 20 KKBD c1ccc(-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc2)cc1 202751071 WXIVUNHVLAMNDV-UHFFFAOYSA-N 582.746 12.967 5 20 KKBD CC(COC(=O)c1ccc2c(=O)c3ccccc3sc2c1)(C1=N[C@H](c2ccccc2)[C@H](c2ccccc2)O1)C1=N[C@H](c2ccccc2)[C@H](c2ccccc2)O1 2382215358 UEUNHFOXJNGZIG-VKJRYQNVSA-N 740.881 10.400 5 20 KKBD C[C@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 17757940 UGYZEGBMASYYKQ-AWEZNQCLSA-N 500.005 5.601 5 20 KKBD O=C(c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCC(C(=O)N2CCCC2)CC1 514403377 UGWGIJYGCGJKQU-UHFFFAOYSA-N 507.534 5.239 5 20 KKBD O=[N+]([O-])c1ccc(-c2ccc(C(=C(c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 2048532748 LUBCZMORHRHDPE-UHFFFAOYSA-N 816.826 12.995 5 20 KKBD O=C(c1ccc([N+](=O)[O-])cc1-c1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1-c1cccc2ccccc12 201155190 VTRQWKWUULXILW-UHFFFAOYSA-N 524.532 8.374 5 20 KKBD CCn1cc(-c2ccnc3c2cc(-c2cccc(CN(C)C)c2)n3S(=O)(=O)c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1 100455143 PFAZESHYUFDGEW-UHFFFAOYSA-N 606.708 6.461 5 20 KKBD COc1cc(-c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C2CCCCC2)cc(OC)c1OC 514375113 LABZEKLBIWFSGY-UHFFFAOYSA-N 527.603 5.115 5 20 KKBD C[C@H]1C[C@@H](C)CN(c2nnc(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)n2Cc2ccco2)C1 514393811 LAZDPOXZRYAICF-OWCLPIDISA-N 552.579 5.448 5 20 KKBD CCCC[C@@H](CC)Cn1c(=O)c2cc(N(CCOC(C)=O)CCOC(C)=O)c3c(=O)n(C[C@H](CC)CCCC)c(=O)c4cc(N(CCOC(C)=O)CCOC(C)=O)c(c1=O)c2c43 1848350024 TUOCJUMQMMKHDW-KKLWWLSJSA-N 865.034 5.364 5 20 KKBD c1ccc2c(-c3ccc(-c4ccc5ccc6ccc(-c7cc8ccccc8c8ccccc78)c7ccc4c5c67)cc3)cccc2c1 261506960 CYWASXPTRWRSBT-UHFFFAOYSA-N 580.730 13.045 5 20 KKBD Cc1cc2ccccc2c2c1op(N(CC1CCCCC1)[C@@H](c1ccccc1)[C@H](Sc1ccc(Br)cc1)c1ccccc1)oc1c(C)cc3ccccc3c12 2382215344 RHTPAHOSNQEHFQ-XJTMJVDOSA-N 822.849 15.769 5 20 KKBD Brc1ccc(-c2c3nc(c(-c4ccc(Br)s4)c4ccc([nH]4)c(-c4ccc(Br)s4)c4nc(c(-c5ccc(Br)s5)c5ccc2[nH]5)C=C4)C=C3)s1 2048532668 CBZURLSESZUTIX-UHFFFAOYSA-N 954.452 14.620 5 20 KKBD COCCN(C(=O)c1cc(C2CC2)nc2c1cnn2C(C)C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 514381393 CYNLTMANLLAPCR-UHFFFAOYSA-N 506.588 5.215 5 20 KKBD CC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2ccc3ccc4c(N(c5ccc(C(C)C)cc5)c5ccc(C(C)C)cc5)ccc5ccc2c3c54)cc1 202778536 AXQGZVANICBQBW-UHFFFAOYSA-N 705.002 16.017 5 20 KKBD COc1ccc(CSCC(=O)N(c2cccc(Cl)c2)c2nc3ccccc3s2)cc1[N+](=O)[O-] 518182919 CLRZNNFWVPIPGC-UHFFFAOYSA-N 500.001 6.465 5 20 KKBD CC(COC(=O)c1ccc2c(=O)c3ccccc3sc2c1)(C1=N[C@@H](Cc2ccccc2)CO1)C1=N[C@@H](Cc2ccccc2)CO1 2382215218 PWAMNJFSEJYDPO-NSOVKSMOSA-N 616.739 6.658 5 20 KKBD C[S@@](=O)c1cc2ccc3cccc4ccc(c1-c1cc5ccc(N(c6ccccc6)c6ccccc6)cc5s1)c2c34 2332241143 QJMZHRWCVJHRLF-VQJSHJPSSA-N 563.747 10.673 5 20 KKBD Cc1cc(C)c2cc(-c3ccc4c5c3OP(=O)(O)Oc3c(-c6cc7c(C)cc(C)cc7c7ccccc67)ccc6c3C5(CC4)CC6)c3ccccc3c2c1 2048541373 MYPQBCGUEAUEDI-UHFFFAOYSA-N 722.821 12.917 5 20 KKBD CCCCn1c(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)nnc1[C@H](CC)N(C)C 514375001 JOILJSRBTCNDCM-HNNXBMFYSA-N 578.331 5.255 5 20 KKBD O=C(Nc1ccccc1C(=O)Nc1cccc(C2SCCS2)c1)c1ccc([N+](=O)[O-])cc1Cl 744289015 NZEKVNRXVXEOQJ-UHFFFAOYSA-N 500.001 6.231 5 20 KKBD C[C@H](COp1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1)NC(=O)Nc1ccccc1 96837995 GZHCPPHQRKLXQP-HXUWFJFHSA-N 508.514 8.235 5 20 KKBD C[C@H](NC(=O)Nc1ccccc1)[C@H](Op1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1)c1ccccc1 106805000 PIZVOZYYUFHKJS-AOXBRHMESA-N 584.612 9.977 5 20 KKBD